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 2wsm_1_B DATA FIRST_RESID 9 DATA SEQUENCE DLLAENKRLA EKNREALRES GTVAVNIMGA IGSGKTLLIE RTIERIGNEV DATA SEQUENCE KIGAMLGDXX XXXXXXXXXX XXXXAEAIST GKEcHLDAHM IYHRLKKFSD DATA SEQUENCE CDLLLIENVG NLIcPVDFDL GENYRVVMVS VTEGDDVVEK HPEIFRVADL DATA SEQUENCE IVINKVALAE AVGADVEKMK ADAKLINPRA KIIEMDLKTG KGFEEWIDFL DATA SEQUENCE RGI 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.023 0.000 2.045 9 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 9 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 10 L N -0.345 120.864 121.223 -0.024 0.000 2.376 10 L HA 0.064 4.407 4.340 0.006 0.000 0.219 10 L C 1.837 178.704 176.870 -0.006 0.000 1.133 10 L CA 0.722 55.557 54.840 -0.008 0.000 0.816 10 L CB -0.402 41.656 42.059 -0.001 0.000 0.933 10 L HN 0.267 nan 8.230 nan 0.000 0.449 11 L N -1.027 120.170 121.223 -0.044 0.000 2.607 11 L HA 0.186 4.530 4.340 0.006 0.000 0.228 11 L C 2.576 179.432 176.870 -0.023 0.000 1.123 11 L CA -0.004 54.805 54.840 -0.052 0.000 0.890 11 L CB -0.456 41.509 42.059 -0.157 0.000 1.103 11 L HN 0.114 nan 8.230 nan 0.000 0.468 12 A N 1.130 123.938 122.820 -0.020 0.000 1.884 12 A HA -0.318 4.006 4.320 0.006 0.000 0.219 12 A C 2.289 179.866 177.584 -0.011 0.000 1.197 12 A CA 2.486 54.513 52.037 -0.018 0.000 0.637 12 A CB -0.454 18.536 19.000 -0.017 0.000 0.827 12 A HN 0.540 nan 8.150 nan 0.000 0.450 13 E N -0.631 119.567 120.200 -0.003 0.000 2.106 13 E HA -0.231 4.123 4.350 0.006 0.000 0.192 13 E C 1.918 178.525 176.600 0.011 0.000 0.984 13 E CA 1.243 57.637 56.400 -0.009 0.000 0.806 13 E CB -0.232 29.456 29.700 -0.020 0.000 0.750 13 E HN 0.651 nan 8.360 nan 0.000 0.458 14 N N 0.476 119.208 118.700 0.054 0.000 2.120 14 N HA -0.163 4.581 4.740 0.006 0.000 0.188 14 N C 1.463 177.005 175.510 0.054 0.000 1.024 14 N CA 1.581 54.692 53.050 0.101 0.000 0.852 14 N CB 0.099 38.712 38.487 0.211 0.000 1.003 14 N HN 0.100 nan 8.380 nan 0.000 0.424 15 K N 0.021 120.431 120.400 0.017 0.000 2.057 15 K HA -0.158 4.166 4.320 0.006 0.000 0.207 15 K C 2.178 178.775 176.600 -0.005 0.000 1.049 15 K CA 1.003 57.289 56.287 -0.001 0.000 0.931 15 K CB -0.167 32.322 32.500 -0.019 0.000 0.714 15 K HN 0.201 nan 8.250 nan 0.000 0.440 16 R N 1.344 121.834 120.500 -0.015 0.000 2.073 16 R HA -0.102 4.241 4.340 0.006 0.000 0.234 16 R C 2.225 178.497 176.300 -0.048 0.000 1.134 16 R CA 1.263 57.344 56.100 -0.032 0.000 0.952 16 R CB -0.232 30.042 30.300 -0.043 0.000 0.850 16 R HN 0.120 nan 8.270 nan 0.000 0.433 17 L N 0.127 121.317 121.223 -0.054 0.000 2.201 17 L HA -0.052 4.291 4.340 0.006 0.000 0.212 17 L C 2.646 179.514 176.870 -0.004 0.000 1.105 17 L CA 0.943 55.731 54.840 -0.088 0.000 0.775 17 L CB -0.440 41.574 42.059 -0.074 0.000 0.913 17 L HN 0.329 nan 8.230 nan 0.000 0.440 18 A N 0.199 123.033 122.820 0.023 0.000 1.873 18 A HA -0.204 4.120 4.320 0.006 0.000 0.215 18 A C 2.185 179.788 177.584 0.032 0.000 1.186 18 A CA 1.530 53.592 52.037 0.042 0.000 0.616 18 A CB -0.366 18.658 19.000 0.040 0.000 0.823 18 A HN 0.430 nan 8.150 nan 0.000 0.442 19 E N 0.004 120.213 120.200 0.015 0.000 2.038 19 E HA -0.223 4.131 4.350 0.006 0.000 0.195 19 E C 2.079 178.697 176.600 0.030 0.000 1.000 19 E CA 1.518 57.926 56.400 0.014 0.000 0.803 19 E CB -0.226 29.475 29.700 0.002 0.000 0.750 19 E HN 0.583 nan 8.360 nan 0.000 0.448 20 K N 0.645 121.062 120.400 0.028 0.000 2.074 20 K HA -0.162 4.162 4.320 0.006 0.000 0.209 20 K C 1.987 178.668 176.600 0.136 0.000 1.048 20 K CA 1.370 57.700 56.287 0.071 0.000 0.926 20 K CB -0.117 32.393 32.500 0.017 0.000 0.713 20 K HN 0.018 nan 8.250 nan 0.000 0.444 21 N N 0.744 119.527 118.700 0.138 0.000 2.120 21 N HA -0.162 4.581 4.740 0.006 0.000 0.188 21 N C 1.672 177.229 175.510 0.078 0.000 1.024 21 N CA 1.064 54.195 53.050 0.136 0.000 0.852 21 N CB -0.185 38.374 38.487 0.120 0.000 1.003 21 N HN 0.168 nan 8.380 nan 0.000 0.424 22 R N 0.637 121.170 120.500 0.055 0.000 2.193 22 R HA -0.091 4.253 4.340 0.006 0.000 0.229 22 R C 1.586 177.905 176.300 0.031 0.000 1.110 22 R CA 1.071 57.191 56.100 0.032 0.000 0.988 22 R CB 0.120 30.430 30.300 0.017 0.000 0.871 22 R HN 0.052 nan 8.270 nan 0.000 0.458 23 E N 0.298 120.523 120.200 0.043 0.000 2.021 23 E HA 0.015 4.369 4.350 0.006 0.000 0.189 23 E C 1.749 178.374 176.600 0.041 0.000 0.980 23 E CA 1.548 57.971 56.400 0.039 0.000 0.803 23 E CB -0.345 29.381 29.700 0.044 0.000 0.766 23 E HN 0.337 nan 8.360 nan 0.000 0.449 24 A N 0.859 123.712 122.820 0.055 0.000 1.927 24 A HA -0.218 4.106 4.320 0.006 0.000 0.220 24 A C 2.360 179.964 177.584 0.035 0.000 1.185 24 A CA 1.748 53.811 52.037 0.043 0.000 0.639 24 A CB -0.928 18.096 19.000 0.041 0.000 0.820 24 A HN 0.323 nan 8.150 nan 0.000 0.451 25 L N -1.208 120.038 121.223 0.038 0.000 1.994 25 L HA -0.209 4.135 4.340 0.006 0.000 0.208 25 L C 2.812 179.698 176.870 0.027 0.000 1.071 25 L CA 1.948 56.808 54.840 0.034 0.000 0.745 25 L CB -0.528 41.550 42.059 0.033 0.000 0.892 25 L HN 0.554 nan 8.230 nan 0.000 0.431 26 R N 0.704 121.217 120.500 0.023 0.000 2.080 26 R HA -0.211 4.133 4.340 0.006 0.000 0.236 26 R C 2.033 178.343 176.300 0.017 0.000 1.137 26 R CA 1.979 58.090 56.100 0.017 0.000 0.943 26 R CB -0.285 30.023 30.300 0.013 0.000 0.846 26 R HN 0.365 nan 8.270 nan 0.000 0.431 27 E N 0.080 120.291 120.200 0.018 0.000 2.333 27 E HA -0.112 4.241 4.350 0.006 0.000 0.198 27 E C 1.481 178.090 176.600 0.015 0.000 1.007 27 E CA 1.308 57.718 56.400 0.016 0.000 0.845 27 E CB 0.131 29.842 29.700 0.017 0.000 0.766 27 E HN 0.531 nan 8.360 nan 0.000 0.507 28 S N -1.252 114.460 115.700 0.019 0.000 2.540 28 S HA 0.223 4.697 4.470 0.006 0.000 0.218 28 S C 1.553 176.165 174.600 0.020 0.000 0.977 28 S CA 0.271 58.483 58.200 0.020 0.000 0.918 28 S CB 0.682 63.898 63.200 0.027 0.000 0.806 28 S HN 0.300 nan 8.310 nan 0.000 0.496 29 G N 1.060 109.871 108.800 0.018 0.000 2.196 29 G HA2 -0.273 3.691 3.960 0.006 0.000 0.268 29 G HA3 -0.273 3.691 3.960 0.006 0.000 0.268 29 G C 0.185 175.097 174.900 0.019 0.000 0.975 29 G CA 0.623 45.732 45.100 0.015 0.000 0.648 29 G HN 0.644 nan 8.290 nan 0.000 0.538 30 T N 0.611 115.181 114.554 0.028 0.000 2.832 30 T HA 0.482 4.836 4.350 0.006 0.000 0.296 30 T C 0.341 175.061 174.700 0.034 0.000 0.968 30 T CA -0.178 61.943 62.100 0.034 0.000 1.107 30 T CB 2.341 71.239 68.868 0.050 0.000 0.916 30 T HN 0.326 nan 8.240 nan 0.000 0.517 31 V N 2.981 122.914 119.914 0.032 0.000 2.398 31 V HA 0.666 4.790 4.120 0.006 0.000 0.286 31 V C 0.304 176.431 176.094 0.055 0.000 1.026 31 V CA -0.854 61.477 62.300 0.053 0.000 0.868 31 V CB 1.179 33.033 31.823 0.053 0.000 0.982 31 V HN 1.080 nan 8.190 nan 0.000 0.443 32 A N 4.896 127.761 122.820 0.076 0.000 2.324 32 A HA 0.864 5.188 4.320 0.006 0.000 0.330 32 A C -0.821 176.841 177.584 0.130 0.000 1.165 32 A CA -0.546 51.530 52.037 0.065 0.000 0.813 32 A CB 1.609 20.629 19.000 0.034 0.000 1.197 32 A HN 0.646 nan 8.150 nan 0.000 0.484 33 V N 3.193 123.179 119.914 0.121 0.000 2.409 33 V HA 0.225 4.348 4.120 0.006 0.000 0.290 33 V C -0.369 175.809 176.094 0.139 0.000 1.017 33 V CA -0.860 61.551 62.300 0.185 0.000 0.841 33 V CB 1.527 33.484 31.823 0.224 0.000 1.003 33 V HN 0.909 nan 8.190 nan 0.000 0.426 34 N N 5.414 124.194 118.700 0.135 0.000 2.401 34 N HA 0.324 5.068 4.740 0.006 0.000 0.255 34 N C -0.743 174.824 175.510 0.095 0.000 1.110 34 N CA 0.047 53.153 53.050 0.093 0.000 0.949 34 N CB 0.538 39.072 38.487 0.079 0.000 1.110 34 N HN 0.623 nan 8.380 nan 0.000 0.490 35 I N 4.518 125.129 120.570 0.068 0.000 2.354 35 I HA 0.251 4.425 4.170 0.006 0.000 0.286 35 I C 0.180 176.295 176.117 -0.004 0.000 1.007 35 I CA -0.346 60.980 61.300 0.045 0.000 1.167 35 I CB 0.846 38.877 38.000 0.051 0.000 1.320 35 I HN 0.309 nan 8.210 nan 0.000 0.458 36 M N 4.227 123.806 119.600 -0.034 0.000 2.654 36 M HA 0.838 5.322 4.480 0.006 0.000 0.310 36 M C 0.160 176.396 176.300 -0.106 0.000 1.211 36 M CA -0.464 54.794 55.300 -0.071 0.000 0.947 36 M CB 2.359 34.903 32.600 -0.093 0.000 1.647 36 M HN 0.675 nan 8.290 nan 0.000 0.481 37 G N 0.168 108.898 108.800 -0.116 0.000 2.352 37 G HA2 0.455 4.419 3.960 0.006 0.000 0.305 37 G HA3 0.455 4.419 3.960 0.006 0.000 0.305 37 G C -1.571 173.274 174.900 -0.091 0.000 1.537 37 G CA -0.529 44.502 45.100 -0.115 0.000 0.959 37 G HN 0.955 nan 8.290 nan 0.000 0.668 38 A N 0.223 122.994 122.820 -0.082 0.000 2.475 38 A HA 0.478 4.802 4.320 0.006 0.000 0.239 38 A C 1.823 179.381 177.584 -0.044 0.000 1.087 38 A CA 0.483 52.482 52.037 -0.063 0.000 0.779 38 A CB 0.062 19.037 19.000 -0.041 0.000 1.036 38 A HN 1.674 nan 8.150 nan 0.000 0.506 39 I N -0.111 120.439 120.570 -0.034 0.000 2.623 39 I HA -0.170 4.004 4.170 0.006 0.000 0.261 39 I C 1.566 177.669 176.117 -0.023 0.000 1.204 39 I CA 1.882 63.167 61.300 -0.026 0.000 1.444 39 I CB -0.038 37.951 38.000 -0.018 0.000 1.094 39 I HN 0.693 nan 8.210 nan 0.000 0.451 40 G N -1.173 107.614 108.800 -0.022 0.000 3.274 40 G HA2 -0.018 3.945 3.960 0.006 0.000 0.250 40 G HA3 -0.018 3.945 3.960 0.006 0.000 0.250 40 G C 1.339 176.225 174.900 -0.025 0.000 1.024 40 G CA 0.461 45.549 45.100 -0.021 0.000 0.840 40 G HN 0.439 nan 8.290 nan 0.000 0.522 41 S N 0.065 115.748 115.700 -0.029 0.000 2.423 41 S HA 0.153 4.627 4.470 0.006 0.000 0.238 41 S C 1.883 176.454 174.600 -0.047 0.000 1.028 41 S CA 1.395 59.575 58.200 -0.033 0.000 1.000 41 S CB -0.361 62.814 63.200 -0.042 0.000 0.797 41 S HN 1.621 nan 8.310 nan 0.000 0.487 42 G N 0.965 109.735 108.800 -0.050 0.000 2.173 42 G HA2 -0.194 3.770 3.960 0.006 0.000 0.174 42 G HA3 -0.194 3.770 3.960 0.006 0.000 0.174 42 G C 0.495 175.351 174.900 -0.073 0.000 1.025 42 G CA 0.186 45.251 45.100 -0.058 0.000 0.706 42 G HN 0.517 nan 8.290 nan 0.000 0.499 43 K N -0.427 119.933 120.400 -0.066 0.000 2.026 43 K HA -0.060 4.264 4.320 0.006 0.000 0.208 43 K C 2.554 179.127 176.600 -0.046 0.000 1.048 43 K CA 1.773 58.018 56.287 -0.069 0.000 0.929 43 K CB -0.319 32.149 32.500 -0.052 0.000 0.713 43 K HN 0.316 nan 8.250 nan 0.000 0.439 44 T N 2.316 116.851 114.554 -0.031 0.000 2.652 44 T HA -0.161 4.192 4.350 0.006 0.000 0.267 44 T C 1.788 176.478 174.700 -0.017 0.000 1.039 44 T CA 1.278 63.368 62.100 -0.015 0.000 1.153 44 T CB -0.294 68.566 68.868 -0.014 0.000 0.863 44 T HN 0.076 nan 8.240 nan 0.000 0.428 45 L N 1.030 122.232 121.223 -0.034 0.000 2.083 45 L HA 0.035 4.378 4.340 0.006 0.000 0.209 45 L C 2.139 178.981 176.870 -0.047 0.000 1.083 45 L CA 1.389 56.203 54.840 -0.044 0.000 0.752 45 L CB -0.811 41.213 42.059 -0.058 0.000 0.899 45 L HN 0.215 nan 8.230 nan 0.000 0.433 46 L N -0.831 120.354 121.223 -0.064 0.000 2.093 46 L HA -0.141 4.202 4.340 0.006 0.000 0.208 46 L C 2.260 179.167 176.870 0.061 0.000 1.085 46 L CA 1.736 56.534 54.840 -0.069 0.000 0.755 46 L CB -0.461 41.458 42.059 -0.233 0.000 0.904 46 L HN 0.287 nan 8.230 nan 0.000 0.435 47 I N -0.565 120.040 120.570 0.058 0.000 2.202 47 I HA -0.251 3.923 4.170 0.006 0.000 0.242 47 I C 2.362 178.551 176.117 0.121 0.000 1.091 47 I CA 1.282 62.655 61.300 0.122 0.000 1.368 47 I CB -0.398 37.650 38.000 0.081 0.000 1.058 47 I HN 0.296 nan 8.210 nan 0.000 0.410 48 E N 0.801 121.041 120.200 0.068 0.000 2.035 48 E HA -0.239 4.115 4.350 0.006 0.000 0.204 48 E C 2.177 178.820 176.600 0.072 0.000 1.025 48 E CA 1.234 57.667 56.400 0.054 0.000 0.835 48 E CB -0.170 29.541 29.700 0.017 0.000 0.764 48 E HN 0.285 nan 8.360 nan 0.000 0.457 49 R N 0.326 120.851 120.500 0.042 0.000 2.341 49 R HA -0.028 4.316 4.340 0.006 0.000 0.213 49 R C 1.848 178.308 176.300 0.267 0.000 1.082 49 R CA 0.824 56.931 56.100 0.012 0.000 1.017 49 R CB -0.301 29.854 30.300 -0.241 0.000 0.860 49 R HN 0.241 nan 8.270 nan 0.000 0.473 50 T N 0.761 115.521 114.554 0.342 0.000 2.976 50 T HA 0.128 4.482 4.350 0.006 0.000 0.257 50 T C 1.935 176.790 174.700 0.259 0.000 1.051 50 T CA 0.438 62.804 62.100 0.444 0.000 1.141 50 T CB 0.132 69.294 68.868 0.490 0.000 0.881 50 T HN 0.120 nan 8.240 nan 0.000 0.461 51 I N 1.152 121.831 120.570 0.183 0.000 2.439 51 I HA -0.063 4.111 4.170 0.006 0.000 0.251 51 I C 2.322 178.504 176.117 0.108 0.000 1.139 51 I CA 1.161 62.535 61.300 0.123 0.000 1.438 51 I CB -0.322 37.736 38.000 0.096 0.000 1.085 51 I HN 0.285 nan 8.210 nan 0.000 0.427 52 E N 0.429 120.697 120.200 0.114 0.000 2.268 52 E HA -0.221 4.133 4.350 0.006 0.000 0.195 52 E C 2.031 178.699 176.600 0.115 0.000 0.995 52 E CA 0.665 57.119 56.400 0.090 0.000 0.836 52 E CB 0.069 29.804 29.700 0.059 0.000 0.763 52 E HN 0.294 nan 8.360 nan 0.000 0.491 53 R N 0.580 121.186 120.500 0.176 0.000 2.072 53 R HA 0.069 4.412 4.340 0.006 0.000 0.214 53 R C 1.215 177.580 176.300 0.107 0.000 1.168 53 R CA 0.982 57.196 56.100 0.190 0.000 1.020 53 R CB 0.354 30.870 30.300 0.360 0.000 0.914 53 R HN -0.010 nan 8.270 nan 0.000 0.449 54 I N 0.850 121.473 120.570 0.088 0.000 3.856 54 I HA 0.350 4.524 4.170 0.006 0.000 0.330 54 I C 0.922 177.058 176.117 0.033 0.000 1.546 54 I CA 0.275 61.594 61.300 0.032 0.000 1.132 54 I CB 0.192 38.181 38.000 -0.019 0.000 1.157 54 I HN 0.361 nan 8.210 nan 0.000 0.440 55 G N 1.718 110.551 108.800 0.055 0.000 3.061 55 G HA2 -0.119 3.845 3.960 0.006 0.000 0.208 55 G HA3 -0.119 3.845 3.960 0.006 0.000 0.208 55 G C 0.841 175.762 174.900 0.036 0.000 1.175 55 G CA 0.212 45.342 45.100 0.049 0.000 0.812 55 G HN 0.647 nan 8.290 nan 0.000 0.523 56 N N -1.445 117.271 118.700 0.028 0.000 2.257 56 N HA 0.087 4.830 4.740 0.006 0.000 0.200 56 N C 1.433 176.949 175.510 0.010 0.000 1.163 56 N CA -0.065 52.996 53.050 0.020 0.000 0.891 56 N CB 0.186 38.685 38.487 0.021 0.000 1.067 56 N HN 0.309 nan 8.380 nan 0.000 0.497 57 E N 0.505 120.708 120.200 0.005 0.000 2.364 57 E HA 0.089 4.443 4.350 0.006 0.000 0.196 57 E C 0.128 176.722 176.600 -0.010 0.000 0.990 57 E CA 0.232 56.628 56.400 -0.006 0.000 0.886 57 E CB 0.931 30.622 29.700 -0.016 0.000 0.866 57 E HN 0.308 nan 8.360 nan 0.000 0.493 58 V N -0.923 118.988 119.914 -0.006 0.000 3.087 58 V HA 0.505 4.629 4.120 0.006 0.000 0.306 58 V C -1.120 174.980 176.094 0.011 0.000 1.187 58 V CA -1.496 60.800 62.300 -0.006 0.000 0.999 58 V CB 2.161 33.970 31.823 -0.023 0.000 1.049 58 V HN -0.195 nan 8.190 nan 0.000 0.431 59 K N 2.751 123.162 120.400 0.018 0.000 2.297 59 K HA 0.646 4.970 4.320 0.006 0.000 0.286 59 K C -0.923 175.710 176.600 0.055 0.000 1.053 59 K CA -0.418 55.892 56.287 0.037 0.000 0.940 59 K CB 0.202 32.725 32.500 0.038 0.000 1.019 59 K HN 0.778 nan 8.250 nan 0.000 0.475 60 I N 3.474 124.087 120.570 0.072 0.000 2.406 60 I HA 0.399 4.572 4.170 0.006 0.000 0.290 60 I C 0.534 176.735 176.117 0.139 0.000 0.999 60 I CA -0.996 60.355 61.300 0.084 0.000 1.124 60 I CB 2.151 40.194 38.000 0.072 0.000 1.289 60 I HN 0.676 nan 8.210 nan 0.000 0.441 61 G N 4.244 113.139 108.800 0.158 0.000 2.389 61 G HA2 0.778 4.741 3.960 0.006 0.000 0.328 61 G HA3 0.778 4.741 3.960 0.006 0.000 0.328 61 G C -1.129 173.749 174.900 -0.037 0.000 1.133 61 G CA -0.509 44.740 45.100 0.249 0.000 0.891 61 G HN 0.746 nan 8.290 nan 0.000 0.485 62 A N 1.758 124.567 122.820 -0.018 0.000 2.398 62 A HA 0.772 5.096 4.320 0.006 0.000 0.301 62 A C -0.496 177.023 177.584 -0.108 0.000 1.041 62 A CA -0.593 51.404 52.037 -0.066 0.000 0.711 62 A CB 1.326 20.350 19.000 0.039 0.000 1.240 62 A HN 0.626 nan 8.150 nan 0.000 0.420 63 M N 2.579 122.092 119.600 -0.145 0.000 2.190 63 M HA 0.389 4.873 4.480 0.006 0.000 0.312 63 M C -1.462 174.816 176.300 -0.035 0.000 0.990 63 M CA -0.575 54.669 55.300 -0.092 0.000 0.927 63 M CB 1.665 34.172 32.600 -0.155 0.000 1.571 63 M HN 0.493 nan 8.290 nan 0.000 0.427 64 L N 2.709 123.929 121.223 -0.006 0.000 2.255 64 L HA 0.407 4.751 4.340 0.006 0.000 0.289 64 L C 1.201 178.067 176.870 -0.008 0.000 1.046 64 L CA 0.343 55.181 54.840 -0.002 0.000 0.816 64 L CB 0.962 43.026 42.059 0.007 0.000 1.197 64 L HN 0.915 nan 8.230 nan 0.000 0.427 65 G N 1.544 110.336 108.800 -0.014 0.000 2.494 65 G HA2 -0.055 3.908 3.960 0.006 0.000 0.216 65 G HA3 -0.055 3.908 3.960 0.006 0.000 0.216 65 G C 0.546 175.433 174.900 -0.021 0.000 1.140 65 G CA 0.032 45.120 45.100 -0.020 0.000 0.801 65 G HN 0.493 nan 8.290 nan 0.000 0.536 84 E N 1.329 121.662 120.200 0.220 0.000 2.392 84 E HA 0.743 5.097 4.350 0.006 0.000 0.279 84 E C -0.303 176.351 176.600 0.091 0.000 0.964 84 E CA -0.817 55.670 56.400 0.144 0.000 0.777 84 E CB 1.921 31.723 29.700 0.170 0.000 1.249 84 E HN 1.539 nan 8.360 nan 0.000 0.449 85 A N 2.512 125.367 122.820 0.058 0.000 2.363 85 A HA 0.476 4.800 4.320 0.006 0.000 0.270 85 A C -0.180 177.422 177.584 0.030 0.000 1.121 85 A CA -0.618 51.439 52.037 0.033 0.000 0.800 85 A CB 0.164 19.176 19.000 0.021 0.000 1.052 85 A HN 0.471 nan 8.150 nan 0.000 0.493 86 I N 1.924 122.504 120.570 0.017 0.000 2.331 86 I HA 0.231 4.405 4.170 0.006 0.000 0.292 86 I C 0.791 176.908 176.117 -0.001 0.000 0.998 86 I CA -0.030 61.277 61.300 0.012 0.000 1.267 86 I CB 1.081 39.083 38.000 0.003 0.000 1.386 86 I HN 0.552 nan 8.210 nan 0.000 0.476 87 S N 3.941 119.641 115.700 0.000 0.000 2.416 87 S HA 0.203 4.676 4.470 0.006 0.000 0.287 87 S C 1.249 175.836 174.600 -0.021 0.000 1.139 87 S CA -0.460 57.734 58.200 -0.010 0.000 1.058 87 S CB 0.135 63.331 63.200 -0.006 0.000 0.967 87 S HN 0.776 nan 8.310 nan 0.000 0.495 88 T N 2.455 116.981 114.554 -0.045 0.000 3.100 88 T HA 0.353 4.707 4.350 0.006 0.000 0.253 88 T C 1.521 176.170 174.700 -0.085 0.000 1.118 88 T CA 0.502 62.550 62.100 -0.086 0.000 1.058 88 T CB -0.662 68.133 68.868 -0.121 0.000 0.953 88 T HN 1.168 nan 8.240 nan 0.000 0.515 89 G N 2.714 111.484 108.800 -0.050 0.000 2.602 89 G HA2 -0.351 3.613 3.960 0.006 0.000 0.310 89 G HA3 -0.351 3.613 3.960 0.006 0.000 0.310 89 G C 0.698 175.568 174.900 -0.050 0.000 1.183 89 G CA 0.430 45.506 45.100 -0.040 0.000 0.979 89 G HN 0.449 nan 8.290 nan 0.000 0.545 90 K N 2.214 122.582 120.400 -0.053 0.000 2.374 90 K HA 0.201 4.525 4.320 0.006 0.000 0.196 90 K C 0.880 177.437 176.600 -0.072 0.000 1.023 90 K CA 0.284 56.542 56.287 -0.048 0.000 1.103 90 K CB 0.474 32.956 32.500 -0.029 0.000 0.848 90 K HN 0.677 nan 8.250 nan 0.000 0.528 91 E N 0.135 120.254 120.200 -0.135 0.000 2.318 91 E HA 0.055 4.408 4.350 0.006 0.000 0.265 91 E C 0.509 176.989 176.600 -0.199 0.000 1.069 91 E CA -0.390 55.871 56.400 -0.233 0.000 0.893 91 E CB 0.984 30.387 29.700 -0.494 0.000 1.076 91 E HN 0.207 nan 8.360 nan 0.000 0.414 92 c N 0.295 118.813 118.600 -0.136 0.000 2.589 92 c HA 0.403 4.977 4.570 0.006 0.000 0.307 92 c C -0.050 174.055 174.090 0.025 0.000 1.328 92 c CA -0.628 55.690 56.329 -0.017 0.000 1.742 92 c CB -1.789 40.763 42.510 0.070 0.000 2.037 92 c HN 0.778 nan 8.230 nan 0.000 0.592 93 H N -2.836 116.147 119.070 -0.145 0.000 2.967 93 H HA 0.648 5.208 4.556 0.006 0.000 0.318 93 H C -1.342 173.874 175.328 -0.187 0.000 1.375 93 H CA -1.146 54.804 56.048 -0.164 0.000 1.132 93 H CB -0.007 29.615 29.762 -0.234 0.000 1.848 93 H HN 0.061 nan 8.280 nan 0.000 0.524 94 L N 1.489 122.672 121.223 -0.068 0.000 2.395 94 L HA 0.368 4.712 4.340 0.006 0.000 0.269 94 L C -0.361 176.507 176.870 -0.003 0.000 1.133 94 L CA -0.299 54.494 54.840 -0.079 0.000 0.812 94 L CB 0.678 42.735 42.059 -0.002 0.000 1.125 94 L HN 0.827 nan 8.230 nan 0.000 0.452 95 D N 0.826 121.206 120.400 -0.034 0.000 2.477 95 D HA 0.417 5.061 4.640 0.006 0.000 0.234 95 D C 0.464 176.835 176.300 0.119 0.000 1.048 95 D CA -0.500 53.549 54.000 0.081 0.000 0.959 95 D CB 1.596 42.421 40.800 0.042 0.000 1.408 95 D HN 0.436 nan 8.370 nan 0.000 0.496 96 A N 0.198 123.114 122.820 0.161 0.000 1.986 96 A HA -0.281 4.043 4.320 0.006 0.000 0.220 96 A C 1.929 179.589 177.584 0.126 0.000 1.171 96 A CA 2.212 54.327 52.037 0.130 0.000 0.640 96 A CB -1.298 17.772 19.000 0.116 0.000 0.811 96 A HN 0.808 nan 8.150 nan 0.000 0.451 97 H N -0.608 118.475 119.070 0.022 0.000 2.389 97 H HA 0.007 4.567 4.556 0.006 0.000 0.299 97 H C 1.920 177.254 175.328 0.009 0.000 1.081 97 H CA 2.099 58.129 56.048 -0.030 0.000 1.345 97 H CB -0.239 29.508 29.762 -0.026 0.000 1.393 97 H HN 0.484 nan 8.280 nan 0.000 0.520 98 M N -0.623 119.013 119.600 0.061 0.000 2.159 98 M HA -0.133 4.351 4.480 0.006 0.000 0.263 98 M C 1.725 178.045 176.300 0.034 0.000 1.063 98 M CA 0.969 56.300 55.300 0.053 0.000 1.110 98 M CB 0.024 32.652 32.600 0.047 0.000 1.374 98 M HN 0.266 nan 8.290 nan 0.000 0.411 99 I N -0.724 119.867 120.570 0.035 0.000 2.202 99 I HA -0.258 3.916 4.170 0.006 0.000 0.242 99 I C 2.445 178.583 176.117 0.034 0.000 1.091 99 I CA 1.652 62.974 61.300 0.036 0.000 1.368 99 I CB -1.551 36.476 38.000 0.045 0.000 1.058 99 I HN 0.281 nan 8.210 nan 0.000 0.410 100 Y N 2.092 122.319 120.300 -0.120 0.000 2.151 100 Y HA -0.310 4.243 4.550 0.005 0.000 0.284 100 Y C 2.971 178.784 175.900 -0.144 0.000 1.166 100 Y CA 1.981 59.988 58.100 -0.154 0.000 1.163 100 Y CB -0.449 37.870 38.460 -0.235 0.000 0.974 100 Y HN 0.247 nan 8.280 nan 0.000 0.511 101 H N 0.105 119.122 119.070 -0.089 0.000 2.352 101 H HA -0.097 4.463 4.556 0.007 0.000 0.299 101 H C 1.873 177.122 175.328 -0.132 0.000 1.097 101 H CA 2.072 58.034 56.048 -0.142 0.000 1.311 101 H CB -0.136 29.560 29.762 -0.109 0.000 1.377 101 H HN 0.396 nan 8.280 nan 0.000 0.504 102 R N -0.005 120.536 120.500 0.069 0.000 2.334 102 R HA 0.062 4.405 4.340 0.006 0.000 0.216 102 R C 1.826 178.226 176.300 0.165 0.000 0.905 102 R CA -0.217 55.952 56.100 0.114 0.000 1.064 102 R CB 0.257 30.671 30.300 0.190 0.000 1.046 102 R HN 0.027 nan 8.270 nan 0.000 0.508 103 L N 1.318 122.567 121.223 0.043 0.000 2.093 103 L HA -0.107 4.237 4.340 0.006 0.000 0.208 103 L C 1.900 178.819 176.870 0.081 0.000 1.085 103 L CA 1.808 56.696 54.840 0.080 0.000 0.755 103 L CB -0.196 41.842 42.059 -0.035 0.000 0.904 103 L HN -0.065 nan 8.230 nan 0.000 0.435 104 K N 0.124 120.507 120.400 -0.027 0.000 2.074 104 K HA -0.271 4.053 4.320 0.006 0.000 0.209 104 K C 2.149 178.718 176.600 -0.051 0.000 1.048 104 K CA 1.609 57.870 56.287 -0.044 0.000 0.926 104 K CB -0.333 32.121 32.500 -0.077 0.000 0.713 104 K HN 0.390 nan 8.250 nan 0.000 0.444 105 K N -0.388 119.953 120.400 -0.098 0.000 2.160 105 K HA -0.139 4.184 4.320 0.006 0.000 0.206 105 K C 1.121 177.462 176.600 -0.431 0.000 1.047 105 K CA 1.344 57.444 56.287 -0.311 0.000 0.930 105 K CB -0.042 32.168 32.500 -0.485 0.000 0.720 105 K HN 0.034 nan 8.250 nan 0.000 0.450 106 F N 0.305 120.242 119.950 -0.022 0.000 2.647 106 F HA 0.119 4.650 4.527 0.007 0.000 0.300 106 F C 1.785 177.577 175.800 -0.013 0.000 1.106 106 F CA -0.137 57.856 58.000 -0.012 0.000 1.313 106 F CB 0.561 39.558 39.000 -0.005 0.000 1.007 106 F HN 0.025 nan 8.300 nan 0.000 0.536 107 S N -1.366 114.387 115.700 0.089 0.000 2.469 107 S HA -0.145 4.328 4.470 0.006 0.000 0.238 107 S C 0.844 175.469 174.600 0.042 0.000 0.998 107 S CA 1.177 59.410 58.200 0.055 0.000 0.957 107 S CB -0.235 62.974 63.200 0.016 0.000 0.764 107 S HN 0.242 nan 8.310 nan 0.000 0.514 108 D N 0.654 121.074 120.400 0.032 0.000 2.615 108 D HA 0.337 4.981 4.640 0.006 0.000 0.236 108 D C -0.698 175.629 176.300 0.044 0.000 1.233 108 D CA -0.209 53.805 54.000 0.022 0.000 0.829 108 D CB 0.070 40.867 40.800 -0.004 0.000 1.024 108 D HN 0.311 nan 8.370 nan 0.000 0.490 109 C N 0.619 119.970 119.300 0.083 0.000 2.411 109 C HA 0.231 4.695 4.460 0.006 0.000 0.330 109 C C 1.564 176.592 174.990 0.064 0.000 1.224 109 C CA -0.736 58.342 59.018 0.101 0.000 1.770 109 C CB 2.075 29.933 27.740 0.197 0.000 2.297 109 C HN 0.269 nan 8.230 nan 0.000 0.507 110 D N 0.785 121.210 120.400 0.042 0.000 2.091 110 D HA 0.025 4.669 4.640 0.006 0.000 0.199 110 D C 0.165 176.472 176.300 0.011 0.000 0.980 110 D CA 1.224 55.234 54.000 0.016 0.000 0.831 110 D CB 0.024 40.823 40.800 -0.001 0.000 0.987 110 D HN 0.325 nan 8.370 nan 0.000 0.460 111 L N 0.399 121.630 121.223 0.014 0.000 2.346 111 L HA 0.473 4.816 4.340 0.006 0.000 0.276 111 L C -1.545 175.334 176.870 0.016 0.000 1.006 111 L CA -0.949 53.892 54.840 0.003 0.000 0.817 111 L CB 1.859 43.906 42.059 -0.020 0.000 1.272 111 L HN -0.172 nan 8.230 nan 0.000 0.421 112 L N 5.569 126.790 121.223 -0.004 0.000 2.333 112 L HA 0.590 4.933 4.340 0.006 0.000 0.280 112 L C -1.514 175.335 176.870 -0.035 0.000 1.004 112 L CA -0.299 54.503 54.840 -0.064 0.000 0.820 112 L CB 1.517 43.504 42.059 -0.121 0.000 1.247 112 L HN 0.539 nan 8.230 nan 0.000 0.416 113 L N 6.803 128.000 121.223 -0.043 0.000 2.294 113 L HA 0.511 4.855 4.340 0.006 0.000 0.283 113 L C -0.631 176.226 176.870 -0.023 0.000 1.015 113 L CA -0.378 54.475 54.840 0.022 0.000 0.831 113 L CB 1.291 43.397 42.059 0.078 0.000 1.217 113 L HN 0.536 nan 8.230 nan 0.000 0.420 114 I N 3.148 123.718 120.570 -0.000 0.000 2.312 114 I HA 0.212 4.386 4.170 0.006 0.000 0.290 114 I C 0.330 176.453 176.117 0.009 0.000 1.008 114 I CA -0.256 61.032 61.300 -0.020 0.000 1.226 114 I CB 1.517 39.506 38.000 -0.018 0.000 1.371 114 I HN 0.605 nan 8.210 nan 0.000 0.468 115 E N 6.883 127.081 120.200 -0.003 0.000 2.044 115 E HA 0.140 4.494 4.350 0.006 0.000 0.282 115 E C -0.480 176.116 176.600 -0.007 0.000 1.031 115 E CA -0.462 55.937 56.400 -0.001 0.000 0.824 115 E CB 0.710 30.408 29.700 -0.004 0.000 1.076 115 E HN 0.520 nan 8.360 nan 0.000 0.395 116 N N 2.292 120.990 118.700 -0.004 0.000 2.317 116 N HA 0.060 4.804 4.740 0.006 0.000 0.245 116 N C -0.142 175.359 175.510 -0.015 0.000 1.294 116 N CA -0.220 52.828 53.050 -0.004 0.000 0.924 116 N CB 0.915 39.407 38.487 0.007 0.000 1.186 116 N HN 0.183 nan 8.380 nan 0.000 0.495 117 V N -0.177 119.728 119.914 -0.014 0.000 3.287 117 V HA 0.110 4.234 4.120 0.006 0.000 0.306 117 V C 1.342 177.420 176.094 -0.027 0.000 1.103 117 V CA -0.176 62.111 62.300 -0.022 0.000 1.159 117 V CB 0.288 32.098 31.823 -0.021 0.000 1.036 117 V HN 0.745 nan 8.190 nan 0.000 0.487 118 G N 2.825 111.608 108.800 -0.029 0.000 2.741 118 G HA2 0.368 4.332 3.960 0.006 0.000 0.301 118 G HA3 0.368 4.332 3.960 0.006 0.000 0.301 118 G C -0.045 174.831 174.900 -0.040 0.000 0.834 118 G CA -0.025 45.053 45.100 -0.036 0.000 1.683 118 G HN 0.695 nan 8.290 nan 0.000 0.506 119 N N 2.226 120.892 118.700 -0.057 0.000 2.864 119 N HA 0.025 4.769 4.740 0.006 0.000 0.247 119 N C -0.062 175.385 175.510 -0.104 0.000 1.071 119 N CA -0.550 52.464 53.050 -0.060 0.000 1.056 119 N CB 1.287 39.763 38.487 -0.018 0.000 1.661 119 N HN 0.128 nan 8.380 nan 0.000 0.570 120 L N 3.595 124.715 121.223 -0.172 0.000 2.653 120 L HA 0.378 4.722 4.340 0.006 0.000 0.231 120 L C 1.152 177.928 176.870 -0.156 0.000 1.153 120 L CA 0.332 55.011 54.840 -0.269 0.000 0.933 120 L CB 0.097 41.807 42.059 -0.581 0.000 1.175 120 L HN 0.564 nan 8.230 nan 0.000 0.473 121 I N -2.537 118.000 120.570 -0.056 0.000 3.674 121 I HA -0.086 4.088 4.170 0.006 0.000 0.248 121 I C 2.076 178.216 176.117 0.038 0.000 1.134 121 I CA 0.242 61.553 61.300 0.018 0.000 1.519 121 I CB 0.112 38.145 38.000 0.055 0.000 1.598 121 I HN 0.097 nan 8.210 nan 0.000 0.442 122 c N 1.965 120.602 118.600 0.061 0.000 2.401 122 c HA -0.107 4.466 4.570 0.006 0.000 0.276 122 c C -0.219 173.938 174.090 0.111 0.000 1.233 122 c CA 1.185 57.572 56.329 0.096 0.000 1.753 122 c CB -2.112 40.491 42.510 0.156 0.000 2.029 122 c HN 0.375 nan 8.230 nan 0.000 0.478 123 P HA -0.017 nan 4.420 nan 0.000 0.228 123 P C 1.572 178.947 177.300 0.126 0.000 1.151 123 P CA 0.909 64.099 63.100 0.151 0.000 0.770 123 P CB -0.245 31.502 31.700 0.078 0.000 0.786 124 V N 0.650 120.594 119.914 0.050 0.000 2.282 124 V HA -0.263 3.861 4.120 0.006 0.000 0.249 124 V C 1.863 177.919 176.094 -0.064 0.000 1.057 124 V CA 2.274 64.569 62.300 -0.008 0.000 1.032 124 V CB -0.985 30.827 31.823 -0.018 0.000 0.645 124 V HN 0.148 nan 8.190 nan 0.000 0.447 125 D N -1.442 118.853 120.400 -0.174 0.000 2.323 125 D HA 0.035 4.679 4.640 0.006 0.000 0.209 125 D C 0.383 176.372 176.300 -0.519 0.000 0.973 125 D CA 0.456 54.198 54.000 -0.430 0.000 0.874 125 D CB -0.028 40.339 40.800 -0.721 0.000 0.930 125 D HN 0.438 nan 8.370 nan 0.000 0.521 126 F N 1.621 121.511 119.950 -0.099 0.000 2.334 126 F HA 0.150 4.680 4.527 0.005 0.000 0.365 126 F C 0.750 176.546 175.800 -0.007 0.000 1.124 126 F CA -1.215 56.754 58.000 -0.052 0.000 1.166 126 F CB 0.470 39.443 39.000 -0.045 0.000 1.355 126 F HN -0.334 nan 8.300 nan 0.000 0.532 127 D N 3.464 123.916 120.400 0.087 0.000 2.450 127 D HA 0.051 4.695 4.640 0.006 0.000 0.247 127 D C 0.662 177.031 176.300 0.115 0.000 1.162 127 D CA 0.372 54.416 54.000 0.073 0.000 0.879 127 D CB 0.971 41.785 40.800 0.025 0.000 1.163 127 D HN 0.526 nan 8.370 nan 0.000 0.472 128 L N 2.748 124.030 121.223 0.097 0.000 2.640 128 L HA 0.275 4.619 4.340 0.006 0.000 0.230 128 L C 1.698 178.610 176.870 0.070 0.000 1.123 128 L CA 0.217 55.114 54.840 0.094 0.000 0.900 128 L CB 0.007 42.116 42.059 0.083 0.000 1.146 128 L HN 0.740 nan 8.230 nan 0.000 0.484 129 G N 0.629 109.460 108.800 0.052 0.000 2.157 129 G HA2 -0.218 3.745 3.960 0.006 0.000 0.239 129 G HA3 -0.218 3.745 3.960 0.006 0.000 0.239 129 G C 0.276 175.190 174.900 0.025 0.000 0.982 129 G CA 0.246 45.369 45.100 0.038 0.000 0.650 129 G HN 0.452 nan 8.290 nan 0.000 0.527 130 E N 0.568 120.784 120.200 0.027 0.000 2.391 130 E HA 0.266 4.620 4.350 0.006 0.000 0.255 130 E C 0.899 177.489 176.600 -0.017 0.000 1.187 130 E CA 0.377 56.793 56.400 0.026 0.000 0.941 130 E CB 0.292 30.024 29.700 0.053 0.000 1.010 130 E HN 0.292 nan 8.360 nan 0.000 0.458 131 N N -0.734 117.958 118.700 -0.014 0.000 2.387 131 N HA 0.056 4.800 4.740 0.006 0.000 0.176 131 N C -0.553 174.689 175.510 -0.447 0.000 1.022 131 N CA 0.716 53.652 53.050 -0.191 0.000 0.883 131 N CB 0.083 38.543 38.487 -0.045 0.000 1.019 131 N HN 0.394 nan 8.380 nan 0.000 0.435 132 Y N -0.377 119.966 120.300 0.072 0.000 2.524 132 Y HA 0.538 5.059 4.550 -0.048 0.000 0.347 132 Y C -0.605 175.368 175.900 0.123 0.000 1.005 132 Y CA -1.074 57.099 58.100 0.122 0.000 1.025 132 Y CB 1.719 40.295 38.460 0.193 0.000 1.275 132 Y HN -0.366 nan 8.280 nan 0.000 0.460 133 R N 1.387 122.048 120.500 0.269 0.000 2.437 133 R HA 0.777 5.121 4.340 0.006 0.000 0.310 133 R C -1.646 174.752 176.300 0.162 0.000 0.955 133 R CA -0.762 55.439 56.100 0.168 0.000 0.851 133 R CB 2.002 32.357 30.300 0.091 0.000 1.161 133 R HN 0.392 nan 8.270 nan 0.000 0.446 134 V N 3.584 123.573 119.914 0.125 0.000 2.604 134 V HA 0.488 4.612 4.120 0.006 0.000 0.305 134 V C -0.656 175.431 176.094 -0.011 0.000 1.043 134 V CA -0.831 61.511 62.300 0.070 0.000 0.888 134 V CB 2.318 34.212 31.823 0.119 0.000 0.995 134 V HN 0.434 nan 8.190 nan 0.000 0.429 135 V N 5.311 125.193 119.914 -0.052 0.000 2.444 135 V HA 0.503 4.627 4.120 0.006 0.000 0.294 135 V C -0.137 175.914 176.094 -0.071 0.000 1.022 135 V CA -0.430 61.788 62.300 -0.137 0.000 0.850 135 V CB 1.625 33.243 31.823 -0.341 0.000 0.992 135 V HN 0.810 nan 8.190 nan 0.000 0.426 136 M N 4.731 124.281 119.600 -0.085 0.000 2.300 136 M HA 0.658 5.142 4.480 0.006 0.000 0.348 136 M C -0.870 175.431 176.300 0.002 0.000 1.151 136 M CA -0.675 54.593 55.300 -0.053 0.000 1.046 136 M CB 2.070 34.609 32.600 -0.102 0.000 1.647 136 M HN 0.474 nan 8.290 nan 0.000 0.451 137 V N 2.716 122.667 119.914 0.062 0.000 2.569 137 V HA 0.405 4.529 4.120 0.006 0.000 0.301 137 V C -0.562 175.561 176.094 0.049 0.000 1.044 137 V CA -0.361 61.999 62.300 0.100 0.000 0.874 137 V CB 2.171 34.152 31.823 0.263 0.000 1.002 137 V HN 0.930 nan 8.190 nan 0.000 0.424 138 S N 3.771 119.487 115.700 0.027 0.000 2.576 138 S HA 0.226 4.699 4.470 0.006 0.000 0.276 138 S C 1.254 175.865 174.600 0.020 0.000 1.339 138 S CA 0.068 58.275 58.200 0.011 0.000 1.039 138 S CB 1.529 64.730 63.200 0.002 0.000 0.902 138 S HN 1.691 nan 8.310 nan 0.000 0.516 139 V N 2.226 122.145 119.914 0.009 0.000 3.305 139 V HA 0.041 4.165 4.120 0.006 0.000 0.269 139 V C 1.767 177.867 176.094 0.009 0.000 1.157 139 V CA 1.623 63.927 62.300 0.007 0.000 1.157 139 V CB -1.663 30.160 31.823 0.001 0.000 0.772 139 V HN 0.988 nan 8.190 nan 0.000 0.498 140 T N -2.541 112.019 114.554 0.009 0.000 3.219 140 T HA 0.209 4.563 4.350 0.006 0.000 0.249 140 T C 1.024 175.734 174.700 0.017 0.000 1.099 140 T CA 0.693 62.798 62.100 0.009 0.000 0.988 140 T CB -0.343 68.527 68.868 0.003 0.000 0.999 140 T HN 0.695 nan 8.240 nan 0.000 0.550 141 E N 0.662 120.878 120.200 0.027 0.000 2.526 141 E HA 0.446 4.800 4.350 0.006 0.000 0.208 141 E C 0.766 177.394 176.600 0.048 0.000 0.997 141 E CA -0.278 56.147 56.400 0.042 0.000 0.961 141 E CB 0.716 30.452 29.700 0.060 0.000 1.030 141 E HN 0.660 nan 8.360 nan 0.000 0.483 142 G N 2.645 111.464 108.800 0.031 0.000 2.697 142 G HA2 -0.170 3.794 3.960 0.006 0.000 0.686 142 G HA3 -0.170 3.794 3.960 0.006 0.000 0.686 142 G C -0.304 174.604 174.900 0.013 0.000 1.179 142 G CA -0.340 44.774 45.100 0.022 0.000 0.765 142 G HN 0.209 nan 8.290 nan 0.000 0.649 143 D N -0.418 119.980 120.400 -0.003 0.000 2.349 143 D HA 0.107 4.751 4.640 0.006 0.000 0.224 143 D C 1.233 177.513 176.300 -0.034 0.000 1.029 143 D CA 1.080 55.069 54.000 -0.019 0.000 0.879 143 D CB 0.314 41.101 40.800 -0.021 0.000 0.906 143 D HN 0.544 nan 8.370 nan 0.000 0.528 144 D N 0.009 120.395 120.400 -0.023 0.000 2.431 144 D HA -0.049 4.595 4.640 0.006 0.000 0.213 144 D C 1.670 177.954 176.300 -0.026 0.000 1.130 144 D CA -0.333 53.644 54.000 -0.037 0.000 0.834 144 D CB -0.207 40.573 40.800 -0.034 0.000 0.985 144 D HN 0.164 nan 8.370 nan 0.000 0.504 145 V N 0.617 120.546 119.914 0.025 0.000 2.392 145 V HA -0.255 3.869 4.120 0.006 0.000 0.249 145 V C 2.083 178.275 176.094 0.164 0.000 1.059 145 V CA 1.752 64.143 62.300 0.152 0.000 1.051 145 V CB -0.226 31.719 31.823 0.204 0.000 0.658 145 V HN 0.159 nan 8.190 nan 0.000 0.455 146 V N 1.648 121.495 119.914 -0.112 0.000 2.295 146 V HA -0.274 3.850 4.120 0.006 0.000 0.246 146 V C 2.553 178.527 176.094 -0.199 0.000 1.049 146 V CA 2.502 64.517 62.300 -0.474 0.000 1.024 146 V CB -1.083 30.369 31.823 -0.619 0.000 0.648 146 V HN 0.891 nan 8.190 nan 0.000 0.447 147 E N 0.620 120.742 120.200 -0.129 0.000 2.274 147 E HA -0.199 4.155 4.350 0.006 0.000 0.194 147 E C 1.976 178.527 176.600 -0.082 0.000 0.996 147 E CA 0.959 57.307 56.400 -0.086 0.000 0.840 147 E CB -0.297 29.356 29.700 -0.077 0.000 0.772 147 E HN 0.526 nan 8.360 nan 0.000 0.491 148 K N -0.067 120.247 120.400 -0.144 0.000 2.366 148 K HA -0.006 4.318 4.320 0.006 0.000 0.198 148 K C 0.065 176.404 176.600 -0.436 0.000 1.044 148 K CA 0.856 56.949 56.287 -0.324 0.000 0.973 148 K CB 0.110 32.323 32.500 -0.479 0.000 0.767 148 K HN 0.318 nan 8.250 nan 0.000 0.475 149 H N -0.733 118.421 119.070 0.141 0.000 2.535 149 H HA 0.116 4.676 4.556 0.006 0.000 0.232 149 H C -2.020 173.477 175.328 0.282 0.000 1.405 149 H CA -1.590 54.581 56.048 0.205 0.000 1.224 149 H CB 0.735 30.657 29.762 0.265 0.000 1.763 149 H HN 0.041 nan 8.280 nan 0.000 0.529 150 P HA -0.205 nan 4.420 nan 0.000 0.216 150 P C 0.956 178.366 177.300 0.183 0.000 1.150 150 P CA 1.294 64.509 63.100 0.192 0.000 0.837 150 P CB 0.597 32.350 31.700 0.088 0.000 0.786 151 E N -0.015 120.268 120.200 0.138 0.000 2.058 151 E HA -0.172 4.182 4.350 0.006 0.000 0.194 151 E C 2.306 178.945 176.600 0.064 0.000 0.997 151 E CA 0.903 57.352 56.400 0.082 0.000 0.801 151 E CB -0.719 29.016 29.700 0.059 0.000 0.746 151 E HN 0.276 nan 8.360 nan 0.000 0.450 152 I N 0.119 120.719 120.570 0.050 0.000 2.286 152 I HA -0.196 3.978 4.170 0.006 0.000 0.245 152 I C 1.765 177.821 176.117 -0.102 0.000 1.104 152 I CA 0.848 62.106 61.300 -0.070 0.000 1.397 152 I CB 0.066 37.955 38.000 -0.185 0.000 1.072 152 I HN -0.039 nan 8.210 nan 0.000 0.417 153 F N 0.689 120.664 119.950 0.043 0.000 2.546 153 F HA -0.116 4.414 4.527 0.004 0.000 0.298 153 F C 2.456 178.272 175.800 0.027 0.000 1.120 153 F CA 0.865 58.885 58.000 0.033 0.000 1.456 153 F CB -0.249 38.774 39.000 0.040 0.000 1.088 153 F HN 0.023 nan 8.300 nan 0.000 0.572 154 R N 0.498 121.096 120.500 0.164 0.000 2.200 154 R HA -0.029 4.315 4.340 0.006 0.000 0.208 154 R C 1.789 178.128 176.300 0.065 0.000 1.033 154 R CA 1.085 57.248 56.100 0.104 0.000 1.000 154 R CB 0.007 30.354 30.300 0.079 0.000 0.906 154 R HN 0.278 nan 8.270 nan 0.000 0.462 155 V N -2.251 117.689 119.914 0.043 0.000 3.650 155 V HA 0.443 4.567 4.120 0.006 0.000 0.271 155 V C 0.771 176.888 176.094 0.038 0.000 1.281 155 V CA 0.071 62.387 62.300 0.027 0.000 1.120 155 V CB -0.125 31.702 31.823 0.006 0.000 0.856 155 V HN 0.205 nan 8.190 nan 0.000 0.443 156 A N 0.964 123.812 122.820 0.048 0.000 2.462 156 A HA 0.293 4.617 4.320 0.006 0.000 0.243 156 A C 0.956 178.593 177.584 0.087 0.000 1.076 156 A CA 0.458 52.530 52.037 0.060 0.000 0.773 156 A CB 0.082 19.121 19.000 0.065 0.000 1.010 156 A HN 0.469 nan 8.150 nan 0.000 0.493 157 D N -0.203 120.267 120.400 0.117 0.000 2.301 157 D HA 0.145 4.789 4.640 0.006 0.000 0.206 157 D C -0.068 176.285 176.300 0.088 0.000 0.979 157 D CA 0.837 54.931 54.000 0.156 0.000 0.874 157 D CB 0.328 41.316 40.800 0.312 0.000 0.968 157 D HN 0.373 nan 8.370 nan 0.000 0.510 158 L N 0.487 121.722 121.223 0.021 0.000 2.455 158 L HA 0.457 4.800 4.340 0.006 0.000 0.264 158 L C -1.815 175.039 176.870 -0.025 0.000 0.968 158 L CA -0.616 54.167 54.840 -0.095 0.000 0.827 158 L CB 2.445 44.258 42.059 -0.410 0.000 1.317 158 L HN -0.247 nan 8.230 nan 0.000 0.407 159 I N 4.921 125.493 120.570 0.004 0.000 2.406 159 I HA 0.508 4.681 4.170 0.006 0.000 0.290 159 I C -0.914 175.218 176.117 0.025 0.000 0.999 159 I CA -0.957 60.386 61.300 0.072 0.000 1.124 159 I CB 2.093 40.193 38.000 0.166 0.000 1.289 159 I HN 0.289 nan 8.210 nan 0.000 0.441 160 V N 7.366 127.288 119.914 0.013 0.000 2.313 160 V HA 0.380 4.504 4.120 0.006 0.000 0.278 160 V C 0.189 176.285 176.094 0.002 0.000 1.017 160 V CA -0.448 61.834 62.300 -0.029 0.000 0.823 160 V CB 1.281 33.029 31.823 -0.125 0.000 1.010 160 V HN 0.465 nan 8.190 nan 0.000 0.443 161 I N 4.880 125.455 120.570 0.009 0.000 2.337 161 I HA 0.306 4.480 4.170 0.006 0.000 0.291 161 I C 0.252 176.365 176.117 -0.006 0.000 1.046 161 I CA 0.114 61.420 61.300 0.010 0.000 1.324 161 I CB 0.652 38.654 38.000 0.003 0.000 1.409 161 I HN 0.626 nan 8.210 nan 0.000 0.494 162 N N 5.318 124.011 118.700 -0.012 0.000 2.362 162 N HA 0.343 5.087 4.740 0.006 0.000 0.299 162 N C -0.443 175.058 175.510 -0.016 0.000 1.170 162 N CA -0.672 52.363 53.050 -0.024 0.000 0.825 162 N CB 1.193 39.651 38.487 -0.049 0.000 1.299 162 N HN 0.450 nan 8.380 nan 0.000 0.502 163 K N -0.051 120.338 120.400 -0.017 0.000 3.129 163 K HA -0.165 4.159 4.320 0.006 0.000 0.273 163 K C 0.966 177.562 176.600 -0.007 0.000 1.123 163 K CA 0.729 57.008 56.287 -0.014 0.000 0.800 163 K CB -2.260 30.230 32.500 -0.015 0.000 1.238 163 K HN 0.480 nan 8.250 nan 0.000 0.492 164 V N -3.277 116.635 119.914 -0.003 0.000 2.469 164 V HA -0.248 3.876 4.120 0.006 0.000 0.251 164 V C 2.210 178.304 176.094 0.000 0.000 1.064 164 V CA 2.029 64.329 62.300 -0.000 0.000 1.066 164 V CB -0.661 31.164 31.823 0.004 0.000 0.667 164 V HN 0.438 nan 8.190 nan 0.000 0.461 165 A N 0.245 123.065 122.820 0.000 0.000 2.178 165 A HA 0.155 4.479 4.320 0.006 0.000 0.218 165 A C 2.041 179.624 177.584 -0.002 0.000 1.157 165 A CA 1.645 53.682 52.037 0.000 0.000 0.689 165 A CB -0.618 18.382 19.000 0.000 0.000 0.787 165 A HN 0.655 nan 8.150 nan 0.000 0.465 166 L N -1.798 119.423 121.223 -0.003 0.000 2.640 166 L HA 0.178 4.521 4.340 0.006 0.000 0.230 166 L C 2.555 179.424 176.870 -0.002 0.000 1.123 166 L CA 0.394 55.232 54.840 -0.003 0.000 0.900 166 L CB -0.262 41.794 42.059 -0.005 0.000 1.146 166 L HN 0.338 nan 8.230 nan 0.000 0.484 167 A N 0.891 123.710 122.820 -0.002 0.000 1.873 167 A HA -0.208 4.116 4.320 0.006 0.000 0.218 167 A C 2.205 179.788 177.584 -0.002 0.000 1.193 167 A CA 1.727 53.763 52.037 -0.002 0.000 0.629 167 A CB -0.196 18.803 19.000 -0.003 0.000 0.826 167 A HN 0.360 nan 8.150 nan 0.000 0.447 168 E N 0.009 120.208 120.200 -0.002 0.000 2.072 168 E HA -0.046 4.308 4.350 0.006 0.000 0.191 168 E C 2.112 178.711 176.600 -0.002 0.000 0.985 168 E CA 1.228 57.627 56.400 -0.002 0.000 0.801 168 E CB -0.883 28.816 29.700 -0.001 0.000 0.750 168 E HN 0.583 nan 8.360 nan 0.000 0.452 169 A N 0.874 123.693 122.820 -0.002 0.000 2.216 169 A HA 0.008 4.332 4.320 0.006 0.000 0.214 169 A C 2.102 179.685 177.584 -0.002 0.000 1.160 169 A CA 0.884 52.920 52.037 -0.002 0.000 0.725 169 A CB -0.034 18.965 19.000 -0.002 0.000 0.784 169 A HN 0.140 nan 8.150 nan 0.000 0.472 170 V N -1.880 118.033 119.914 -0.001 0.000 3.502 170 V HA 0.424 4.548 4.120 0.006 0.000 0.288 170 V C 1.131 177.225 176.094 -0.001 0.000 1.461 170 V CA 1.052 63.352 62.300 -0.001 0.000 1.029 170 V CB -0.060 31.763 31.823 0.000 0.000 0.843 170 V HN 1.203 nan 8.190 nan 0.000 0.438 171 G N 1.453 110.252 108.800 -0.002 0.000 2.256 171 G HA2 -0.022 3.942 3.960 0.006 0.000 0.272 171 G HA3 -0.022 3.942 3.960 0.006 0.000 0.272 171 G C 0.030 174.928 174.900 -0.003 0.000 1.076 171 G CA 0.341 45.439 45.100 -0.002 0.000 0.882 171 G HN 1.495 nan 8.290 nan 0.000 0.497 172 A N 0.103 122.921 122.820 -0.004 0.000 2.287 172 A HA 0.633 4.957 4.320 0.006 0.000 0.317 172 A C 0.017 177.596 177.584 -0.008 0.000 1.220 172 A CA -0.244 51.790 52.037 -0.005 0.000 0.835 172 A CB 1.022 20.020 19.000 -0.003 0.000 1.180 172 A HN 0.368 nan 8.150 nan 0.000 0.500 173 D N 3.272 123.666 120.400 -0.011 0.000 2.383 173 D HA 0.171 4.815 4.640 0.006 0.000 0.245 173 D C 1.107 177.396 176.300 -0.018 0.000 1.263 173 D CA 0.071 54.062 54.000 -0.014 0.000 0.936 173 D CB 0.646 41.437 40.800 -0.016 0.000 1.053 173 D HN 0.139 nan 8.370 nan 0.000 0.507 174 V N 4.128 124.033 119.914 -0.015 0.000 2.407 174 V HA -0.180 3.944 4.120 0.006 0.000 0.248 174 V C 2.240 178.321 176.094 -0.022 0.000 1.055 174 V CA 1.327 63.617 62.300 -0.017 0.000 1.049 174 V CB -0.251 31.566 31.823 -0.010 0.000 0.662 174 V HN 0.521 nan 8.190 nan 0.000 0.455 175 E N 0.090 120.279 120.200 -0.019 0.000 2.153 175 E HA -0.229 4.125 4.350 0.006 0.000 0.194 175 E C 2.191 178.774 176.600 -0.028 0.000 0.988 175 E CA 1.080 57.468 56.400 -0.020 0.000 0.811 175 E CB -0.229 29.462 29.700 -0.015 0.000 0.746 175 E HN 0.583 nan 8.360 nan 0.000 0.466 176 K N 0.504 120.885 120.400 -0.031 0.000 2.026 176 K HA -0.102 4.222 4.320 0.006 0.000 0.208 176 K C 2.232 178.798 176.600 -0.058 0.000 1.048 176 K CA 1.188 57.452 56.287 -0.039 0.000 0.929 176 K CB -0.070 32.409 32.500 -0.035 0.000 0.713 176 K HN 0.054 nan 8.250 nan 0.000 0.439 177 M N 0.542 120.104 119.600 -0.062 0.000 2.108 177 M HA -0.208 4.276 4.480 0.006 0.000 0.261 177 M C 2.139 178.376 176.300 -0.106 0.000 1.066 177 M CA 1.791 57.035 55.300 -0.095 0.000 1.107 177 M CB -0.205 32.349 32.600 -0.077 0.000 1.356 177 M HN 0.015 nan 8.290 nan 0.000 0.406 178 K N 0.539 120.898 120.400 -0.068 0.000 2.026 178 K HA -0.068 4.256 4.320 0.006 0.000 0.208 178 K C 2.077 178.643 176.600 -0.057 0.000 1.048 178 K CA 1.699 57.952 56.287 -0.056 0.000 0.929 178 K CB -0.520 31.961 32.500 -0.032 0.000 0.713 178 K HN 0.320 nan 8.250 nan 0.000 0.439 179 A N 1.505 124.295 122.820 -0.050 0.000 1.908 179 A HA -0.234 4.089 4.320 0.006 0.000 0.218 179 A C 1.643 179.194 177.584 -0.056 0.000 1.181 179 A CA 2.149 54.160 52.037 -0.043 0.000 0.627 179 A CB -0.676 18.303 19.000 -0.035 0.000 0.818 179 A HN 0.237 nan 8.150 nan 0.000 0.445 180 D N 0.057 120.409 120.400 -0.080 0.000 2.123 180 D HA -0.084 4.559 4.640 0.006 0.000 0.196 180 D C 2.224 178.451 176.300 -0.121 0.000 0.992 180 D CA 1.629 55.567 54.000 -0.103 0.000 0.833 180 D CB -0.459 40.259 40.800 -0.137 0.000 0.954 180 D HN 0.440 nan 8.370 nan 0.000 0.455 181 A N 0.664 123.396 122.820 -0.147 0.000 1.898 181 A HA -0.183 4.141 4.320 0.006 0.000 0.216 181 A C 2.096 179.653 177.584 -0.045 0.000 1.181 181 A CA 1.718 53.678 52.037 -0.129 0.000 0.620 181 A CB -0.432 18.491 19.000 -0.128 0.000 0.819 181 A HN 0.167 nan 8.150 nan 0.000 0.442 182 K N -0.768 119.610 120.400 -0.036 0.000 2.097 182 K HA -0.095 4.229 4.320 0.006 0.000 0.205 182 K C 1.882 178.476 176.600 -0.009 0.000 1.050 182 K CA 1.250 57.529 56.287 -0.013 0.000 0.938 182 K CB -0.259 32.233 32.500 -0.012 0.000 0.718 182 K HN 0.335 nan 8.250 nan 0.000 0.442 183 L N 1.396 122.607 121.223 -0.020 0.000 1.989 183 L HA -0.141 4.203 4.340 0.006 0.000 0.211 183 L C 1.907 178.774 176.870 -0.004 0.000 1.071 183 L CA 1.719 56.550 54.840 -0.014 0.000 0.749 183 L CB -0.283 41.762 42.059 -0.023 0.000 0.890 183 L HN 0.226 nan 8.230 nan 0.000 0.431 184 I N -0.794 119.772 120.570 -0.006 0.000 2.353 184 I HA -0.153 4.021 4.170 0.006 0.000 0.248 184 I C 0.471 176.610 176.117 0.036 0.000 1.119 184 I CA 0.883 62.193 61.300 0.017 0.000 1.417 184 I CB -0.092 37.923 38.000 0.025 0.000 1.078 184 I HN 0.357 nan 8.210 nan 0.000 0.421 185 N N 0.012 118.734 118.700 0.036 0.000 2.727 185 N HA 0.193 4.937 4.740 0.006 0.000 0.252 185 N C -2.084 173.448 175.510 0.038 0.000 1.283 185 N CA -1.710 51.370 53.050 0.050 0.000 0.782 185 N CB 1.005 39.543 38.487 0.084 0.000 1.199 185 N HN -0.181 nan 8.380 nan 0.000 0.520 186 P HA -0.088 nan 4.420 nan 0.000 0.214 186 P C 0.877 178.195 177.300 0.030 0.000 1.163 186 P CA 1.403 64.517 63.100 0.023 0.000 0.883 186 P CB 0.392 32.103 31.700 0.020 0.000 0.788 187 R N -0.460 120.062 120.500 0.037 0.000 2.235 187 R HA 0.179 4.522 4.340 0.006 0.000 0.213 187 R C 1.110 177.443 176.300 0.054 0.000 1.059 187 R CA 0.274 56.400 56.100 0.044 0.000 0.997 187 R CB -0.695 29.633 30.300 0.046 0.000 0.884 187 R HN 0.140 nan 8.270 nan 0.000 0.462 188 A N 2.112 124.965 122.820 0.055 0.000 2.483 188 A HA 0.094 4.418 4.320 0.006 0.000 0.238 188 A C -0.140 177.468 177.584 0.041 0.000 1.070 188 A CA -0.037 52.036 52.037 0.059 0.000 0.770 188 A CB 0.292 19.333 19.000 0.068 0.000 1.008 188 A HN 0.136 nan 8.150 nan 0.000 0.497 189 K N 1.032 121.448 120.400 0.026 0.000 2.144 189 K HA 0.550 4.874 4.320 0.006 0.000 0.270 189 K C -0.802 175.788 176.600 -0.017 0.000 1.005 189 K CA 0.101 56.389 56.287 0.001 0.000 0.932 189 K CB 0.978 33.468 32.500 -0.016 0.000 1.021 189 K HN 0.603 nan 8.250 nan 0.000 0.462 190 I N 3.327 123.893 120.570 -0.006 0.000 2.509 190 I HA 0.455 4.628 4.170 0.006 0.000 0.293 190 I C -0.388 175.728 176.117 -0.001 0.000 1.020 190 I CA -0.908 60.390 61.300 -0.003 0.000 1.088 190 I CB 1.579 39.581 38.000 0.004 0.000 1.267 190 I HN 0.401 nan 8.210 nan 0.000 0.430 191 I N 4.347 124.917 120.570 0.001 0.000 2.582 191 I HA 0.290 4.464 4.170 0.006 0.000 0.292 191 I C -0.554 175.572 176.117 0.014 0.000 1.066 191 I CA -0.626 60.684 61.300 0.017 0.000 1.053 191 I CB 2.468 40.489 38.000 0.036 0.000 1.241 191 I HN 0.561 nan 8.210 nan 0.000 0.421 192 E N 6.969 127.182 120.200 0.021 0.000 2.146 192 E HA 0.521 4.874 4.350 0.006 0.000 0.282 192 E C -0.789 175.829 176.600 0.029 0.000 0.989 192 E CA -0.476 55.934 56.400 0.018 0.000 0.799 192 E CB 2.304 32.013 29.700 0.016 0.000 1.088 192 E HN 0.425 nan 8.360 nan 0.000 0.397 193 M N 3.270 122.882 119.600 0.019 0.000 2.457 193 M HA 0.346 4.829 4.480 0.006 0.000 0.300 193 M C -2.028 174.282 176.300 0.016 0.000 1.141 193 M CA -0.486 54.833 55.300 0.030 0.000 0.901 193 M CB 2.192 34.798 32.600 0.011 0.000 1.687 193 M HN 0.425 nan 8.290 nan 0.000 0.449 194 D N 4.533 124.950 120.400 0.029 0.000 2.890 194 D HA 0.267 4.911 4.640 0.006 0.000 0.233 194 D C -0.275 176.024 176.300 -0.001 0.000 1.306 194 D CA -0.304 53.700 54.000 0.005 0.000 0.929 194 D CB 1.922 42.726 40.800 0.006 0.000 1.512 194 D HN 0.800 nan 8.370 nan 0.000 0.568 195 L N 2.984 124.183 121.223 -0.040 0.000 2.341 195 L HA 0.053 4.397 4.340 0.006 0.000 0.214 195 L C 2.173 178.992 176.870 -0.085 0.000 1.115 195 L CA 0.438 55.221 54.840 -0.094 0.000 0.820 195 L CB 0.061 42.035 42.059 -0.142 0.000 0.944 195 L HN 0.234 nan 8.230 nan 0.000 0.452 196 K N -0.196 120.173 120.400 -0.051 0.000 2.442 196 K HA -0.076 4.248 4.320 0.006 0.000 0.198 196 K C 1.395 177.979 176.600 -0.026 0.000 1.042 196 K CA 1.576 57.839 56.287 -0.039 0.000 0.958 196 K CB -0.043 32.441 32.500 -0.027 0.000 0.766 196 K HN 0.388 nan 8.250 nan 0.000 0.474 197 T N -4.557 109.988 114.554 -0.015 0.000 3.144 197 T HA 0.205 4.558 4.350 0.006 0.000 0.290 197 T C 1.064 175.779 174.700 0.026 0.000 0.966 197 T CA 0.110 62.213 62.100 0.005 0.000 0.907 197 T CB 0.798 69.674 68.868 0.013 0.000 1.152 197 T HN 0.187 nan 8.240 nan 0.000 0.532 198 G N 2.380 111.189 108.800 0.015 0.000 2.321 198 G HA2 -0.335 3.629 3.960 0.006 0.000 0.287 198 G HA3 -0.335 3.629 3.960 0.006 0.000 0.287 198 G C -0.068 174.927 174.900 0.159 0.000 1.018 198 G CA 0.659 45.810 45.100 0.085 0.000 0.855 198 G HN 0.853 nan 8.290 nan 0.000 0.507 199 K N 0.026 120.489 120.400 0.105 0.000 2.349 199 K HA 0.451 4.775 4.320 0.006 0.000 0.288 199 K C 1.655 178.329 176.600 0.124 0.000 1.058 199 K CA 0.556 56.901 56.287 0.096 0.000 0.953 199 K CB -0.107 32.426 32.500 0.055 0.000 0.997 199 K HN 1.157 nan 8.250 nan 0.000 0.477 200 G N 4.447 113.322 108.800 0.125 0.000 2.245 200 G HA2 -0.350 3.614 3.960 0.006 0.000 0.264 200 G HA3 -0.350 3.614 3.960 0.006 0.000 0.264 200 G C 0.494 175.508 174.900 0.190 0.000 0.985 200 G CA 0.476 45.650 45.100 0.124 0.000 0.625 200 G HN 0.756 nan 8.290 nan 0.000 0.536 201 F N 1.772 121.780 119.950 0.096 0.000 2.408 201 F HA 0.174 4.709 4.527 0.013 0.000 0.300 201 F C 2.047 177.980 175.800 0.221 0.000 1.090 201 F CA 2.107 60.201 58.000 0.157 0.000 1.427 201 F CB 0.073 39.136 39.000 0.105 0.000 1.070 201 F HN 0.317 nan 8.300 nan 0.000 0.549 202 E N 0.779 120.961 120.200 -0.031 0.000 2.102 202 E HA -0.134 4.219 4.350 0.006 0.000 0.190 202 E C 2.033 178.575 176.600 -0.096 0.000 0.971 202 E CA 1.454 57.770 56.400 -0.140 0.000 0.821 202 E CB -0.350 29.344 29.700 -0.009 0.000 0.777 202 E HN 0.653 nan 8.360 nan 0.000 0.460 203 E N 0.389 120.593 120.200 0.007 0.000 2.268 203 E HA -0.183 4.170 4.350 0.006 0.000 0.195 203 E C 2.012 178.664 176.600 0.086 0.000 0.995 203 E CA 0.669 57.090 56.400 0.034 0.000 0.836 203 E CB -0.718 29.016 29.700 0.057 0.000 0.763 203 E HN 0.501 nan 8.360 nan 0.000 0.491 204 W N 1.800 123.048 121.300 -0.087 0.000 2.363 204 W HA -0.183 4.491 4.660 0.023 0.000 0.296 204 W C 1.423 177.918 176.519 -0.040 0.000 1.212 204 W CA 0.691 58.005 57.345 -0.051 0.000 1.260 204 W CB -0.043 29.372 29.460 -0.075 0.000 1.131 204 W HN 0.033 nan 8.180 nan 0.000 0.530 205 I N 2.070 122.391 120.570 -0.416 0.000 2.202 205 I HA -0.286 3.888 4.170 0.006 0.000 0.242 205 I C 2.159 178.081 176.117 -0.326 0.000 1.091 205 I CA 1.882 62.887 61.300 -0.492 0.000 1.368 205 I CB -1.099 36.664 38.000 -0.395 0.000 1.058 205 I HN -0.130 nan 8.210 nan 0.000 0.410 206 D N -0.020 120.269 120.400 -0.185 0.000 2.172 206 D HA -0.271 4.373 4.640 0.006 0.000 0.196 206 D C 2.047 178.272 176.300 -0.125 0.000 0.999 206 D CA 1.402 55.330 54.000 -0.120 0.000 0.856 206 D CB -0.469 40.303 40.800 -0.047 0.000 0.934 206 D HN 0.318 nan 8.370 nan 0.000 0.453 207 F N 1.642 121.433 119.950 -0.265 0.000 2.039 207 F HA -0.137 4.411 4.527 0.035 0.000 0.294 207 F C 2.250 177.805 175.800 -0.409 0.000 1.130 207 F CA 1.147 58.974 58.000 -0.289 0.000 1.189 207 F CB -0.628 38.227 39.000 -0.242 0.000 0.983 207 F HN -0.156 nan 8.300 nan 0.000 0.471 208 L N 0.273 121.042 121.223 -0.756 0.000 1.991 208 L HA -0.338 4.006 4.340 0.006 0.000 0.221 208 L C 2.791 179.308 176.870 -0.588 0.000 1.079 208 L CA 1.779 56.130 54.840 -0.816 0.000 0.778 208 L CB -1.090 40.533 42.059 -0.727 0.000 0.893 208 L HN 0.160 nan 8.230 nan 0.000 0.437 209 R N 0.194 120.442 120.500 -0.419 0.000 2.162 209 R HA -0.228 4.116 4.340 0.006 0.000 0.245 209 R C 2.223 178.353 176.300 -0.283 0.000 1.129 209 R CA 1.951 57.879 56.100 -0.288 0.000 0.940 209 R CB -1.641 28.531 30.300 -0.214 0.000 0.875 209 R HN 0.560 nan 8.270 nan 0.000 0.437 210 G N 0.493 109.103 108.800 -0.316 0.000 2.462 210 G HA2 0.111 4.075 3.960 0.006 0.000 0.220 210 G HA3 0.111 4.075 3.960 0.006 0.000 0.220 210 G C 0.914 175.621 174.900 -0.322 0.000 1.121 210 G CA 1.495 46.432 45.100 -0.273 0.000 0.758 210 G HN 0.556 nan 8.290 nan 0.000 0.559 211 I N 0.000 120.281 120.570 -0.482 0.000 2.984 211 I HA 0.000 4.174 4.170 0.006 0.000 0.288 211 I CA 0.000 nan 61.300 nan 0.000 1.566 211 I CB 0.000 nan 38.000 nan 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494