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 3m5z_1_B DATA FIRST_RESID 6 DATA SEQUENCE VDVMDVMNRL ILAMDLMNRD DALRVTGEVR EYIDTVKIGY PLVLSEGMDI DATA SEQUENCE IAEFRKRFGC RIIADFKVAD IPETNEKICR ATFKAGADAI IVHGFPGADS DATA SEQUENCE VRACLNVAEE MGREVFLLTE MSHPGAEMFI QGAADEIARM GVDLGVKNYV DATA SEQUENCE GPSTRPERLS RLREIIGQDS FLISPGXXXX XGDPGETLRF ADAIIVGRSI DATA SEQUENCE YLADNPAAAA AGAIESIK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.071 176.094 -0.039 0.000 1.182 6 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 6 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 7 D N 1.767 122.144 120.400 -0.038 0.000 2.340 7 D HA 0.143 4.786 4.640 0.006 0.000 0.220 7 D C 0.624 176.869 176.300 -0.091 0.000 1.039 7 D CA 1.145 55.112 54.000 -0.055 0.000 0.866 7 D CB 0.163 40.940 40.800 -0.039 0.000 0.913 7 D HN 0.695 nan 8.370 nan 0.000 0.523 8 V N -1.886 117.961 119.914 -0.112 0.000 2.994 8 V HA 0.571 4.694 4.120 0.006 0.000 0.318 8 V C 0.631 176.528 176.094 -0.328 0.000 1.085 8 V CA -1.479 60.682 62.300 -0.232 0.000 0.998 8 V CB 1.589 33.287 31.823 -0.209 0.000 1.063 8 V HN 0.129 nan 8.190 nan 0.000 0.447 9 M N 0.926 120.209 119.600 -0.527 0.000 2.250 9 M HA 0.380 4.863 4.480 0.006 0.000 0.325 9 M C -0.189 175.878 176.300 -0.389 0.000 1.084 9 M CA 0.371 55.417 55.300 -0.424 0.000 1.161 9 M CB 0.159 32.533 32.600 -0.376 0.000 1.481 9 M HN 0.796 nan 8.290 nan 0.000 0.449 10 D N 2.541 122.844 120.400 -0.162 0.000 2.329 10 D HA 0.362 5.006 4.640 0.006 0.000 0.232 10 D C -1.447 174.860 176.300 0.011 0.000 1.088 10 D CA -0.350 53.624 54.000 -0.042 0.000 0.835 10 D CB 1.531 42.321 40.800 -0.017 0.000 1.078 10 D HN 0.513 nan 8.370 nan 0.000 0.495 11 V N 6.000 125.977 119.914 0.104 0.000 2.364 11 V HA 0.179 4.302 4.120 0.006 0.000 0.272 11 V C 0.876 177.033 176.094 0.104 0.000 1.036 11 V CA -0.660 61.718 62.300 0.132 0.000 0.880 11 V CB 1.267 33.236 31.823 0.245 0.000 0.991 11 V HN 0.613 nan 8.190 nan 0.000 0.460 12 M N 5.852 125.496 119.600 0.075 0.000 2.284 12 M HA 0.088 4.571 4.480 0.006 0.000 0.351 12 M C 0.942 177.287 176.300 0.076 0.000 1.443 12 M CA 0.630 55.970 55.300 0.066 0.000 1.031 12 M CB -0.236 32.396 32.600 0.054 0.000 1.893 12 M HN 0.836 nan 8.290 nan 0.000 0.456 13 N N 3.506 122.249 118.700 0.071 0.000 2.732 13 N HA -0.242 4.502 4.740 0.006 0.000 0.250 13 N C -0.429 175.120 175.510 0.064 0.000 1.097 13 N CA 1.497 54.587 53.050 0.068 0.000 0.812 13 N CB -1.068 37.467 38.487 0.080 0.000 1.148 13 N HN 0.904 nan 8.380 nan 0.000 0.572 14 R N -2.533 118.014 120.500 0.079 0.000 3.758 14 R HA -0.214 4.130 4.340 0.006 0.000 0.299 14 R C -0.439 175.899 176.300 0.062 0.000 1.182 14 R CA 1.048 57.196 56.100 0.081 0.000 0.809 14 R CB -1.585 28.747 30.300 0.055 0.000 1.249 14 R HN 0.290 nan 8.270 nan 0.000 0.497 15 L N 1.023 122.285 121.223 0.065 0.000 2.372 15 L HA 0.520 4.863 4.340 0.006 0.000 0.273 15 L C -0.437 176.464 176.870 0.051 0.000 0.989 15 L CA -0.552 54.317 54.840 0.048 0.000 0.841 15 L CB 1.478 43.562 42.059 0.041 0.000 1.225 15 L HN 0.079 nan 8.230 nan 0.000 0.414 16 I N 5.238 125.832 120.570 0.039 0.000 2.336 16 I HA 0.281 4.455 4.170 0.006 0.000 0.292 16 I C -0.528 175.599 176.117 0.017 0.000 0.991 16 I CA -0.856 60.459 61.300 0.024 0.000 1.227 16 I CB 1.725 39.730 38.000 0.007 0.000 1.366 16 I HN 0.479 nan 8.210 nan 0.000 0.466 17 L N 7.171 128.403 121.223 0.016 0.000 2.313 17 L HA 0.453 4.797 4.340 0.006 0.000 0.282 17 L C 0.379 177.260 176.870 0.019 0.000 1.092 17 L CA 0.110 54.971 54.840 0.035 0.000 0.831 17 L CB 0.864 42.949 42.059 0.043 0.000 1.159 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.324 129.181 122.820 0.062 0.000 2.527 18 A HA 0.386 4.710 4.320 0.006 0.000 0.313 18 A C 0.099 177.729 177.584 0.077 0.000 1.410 18 A CA -0.471 51.599 52.037 0.054 0.000 1.060 18 A CB -0.515 18.538 19.000 0.089 0.000 1.137 18 A HN 0.763 nan 8.150 nan 0.000 0.542 19 M N 2.985 122.559 119.600 -0.044 0.000 2.725 19 M HA 0.247 4.731 4.480 0.006 0.000 0.322 19 M C -0.616 175.553 176.300 -0.217 0.000 1.393 19 M CA -0.636 54.587 55.300 -0.128 0.000 1.452 19 M CB -0.408 32.149 32.600 -0.072 0.000 1.242 19 M HN 0.489 nan 8.290 nan 0.000 0.487 20 D N 3.070 123.222 120.400 -0.413 0.000 2.369 20 D HA 0.167 4.811 4.640 0.006 0.000 0.211 20 D C 0.215 176.316 176.300 -0.331 0.000 1.077 20 D CA 0.247 54.080 54.000 -0.278 0.000 0.842 20 D CB 0.111 40.860 40.800 -0.085 0.000 0.947 20 D HN 0.491 nan 8.370 nan 0.000 0.509 21 L N 0.375 121.300 121.223 -0.497 0.000 2.483 21 L HA 0.139 4.483 4.340 0.006 0.000 0.275 21 L C 1.651 178.466 176.870 -0.090 0.000 1.220 21 L CA 0.177 54.861 54.840 -0.260 0.000 0.833 21 L CB 0.663 42.587 42.059 -0.225 0.000 1.102 21 L HN -0.212 nan 8.230 nan 0.000 0.490 22 M N 1.143 120.723 119.600 -0.034 0.000 2.337 22 M HA 0.103 4.586 4.480 0.006 0.000 0.256 22 M C -0.112 176.201 176.300 0.022 0.000 1.075 22 M CA -0.046 55.257 55.300 0.005 0.000 1.024 22 M CB 0.114 32.720 32.600 0.011 0.000 1.429 22 M HN 0.716 nan 8.290 nan 0.000 0.497 23 N N -0.212 118.499 118.700 0.019 0.000 2.361 23 N HA 0.280 5.023 4.740 0.006 0.000 0.302 23 N C 0.410 175.941 175.510 0.034 0.000 1.074 23 N CA -0.795 52.270 53.050 0.026 0.000 0.850 23 N CB 1.283 39.783 38.487 0.021 0.000 1.228 23 N HN -0.026 nan 8.380 nan 0.000 0.491 24 R N 1.228 121.749 120.500 0.034 0.000 2.073 24 R HA -0.169 4.175 4.340 0.006 0.000 0.234 24 R C 0.297 176.600 176.300 0.004 0.000 1.134 24 R CA 1.799 57.914 56.100 0.027 0.000 0.952 24 R CB -0.311 29.998 30.300 0.015 0.000 0.850 24 R HN 0.703 nan 8.270 nan 0.000 0.433 25 D N 0.686 121.090 120.400 0.006 0.000 2.104 25 D HA -0.161 4.483 4.640 0.006 0.000 0.194 25 D C 1.510 177.819 176.300 0.015 0.000 0.994 25 D CA 1.423 55.426 54.000 0.005 0.000 0.830 25 D CB -0.394 40.410 40.800 0.008 0.000 0.959 25 D HN 0.296 nan 8.370 nan 0.000 0.452 26 D N 0.399 120.813 120.400 0.022 0.000 2.117 26 D HA -0.077 4.567 4.640 0.006 0.000 0.198 26 D C 2.034 178.356 176.300 0.037 0.000 0.982 26 D CA 1.266 55.285 54.000 0.031 0.000 0.828 26 D CB -0.370 40.449 40.800 0.031 0.000 0.967 26 D HN 0.137 nan 8.370 nan 0.000 0.464 27 A N 0.770 123.615 122.820 0.043 0.000 1.902 27 A HA -0.127 4.196 4.320 0.006 0.000 0.217 27 A C 2.407 180.033 177.584 0.069 0.000 1.181 27 A CA 0.995 53.090 52.037 0.097 0.000 0.623 27 A CB -0.794 18.324 19.000 0.196 0.000 0.818 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 L N -1.287 119.924 121.223 -0.019 0.000 2.056 28 L HA -0.146 4.198 4.340 0.006 0.000 0.207 28 L C 2.794 179.714 176.870 0.084 0.000 1.078 28 L CA 1.585 56.424 54.840 -0.002 0.000 0.749 28 L CB -0.505 41.521 42.059 -0.055 0.000 0.901 28 L HN 0.472 nan 8.230 nan 0.000 0.433 29 R N 0.202 120.730 120.500 0.047 0.000 2.080 29 R HA -0.170 4.174 4.340 0.006 0.000 0.236 29 R C 2.227 178.536 176.300 0.015 0.000 1.137 29 R CA 1.946 58.071 56.100 0.042 0.000 0.943 29 R CB -0.302 30.020 30.300 0.036 0.000 0.846 29 R HN 0.128 nan 8.270 nan 0.000 0.431 30 V N 0.505 120.432 119.914 0.022 0.000 2.343 30 V HA -0.231 3.892 4.120 0.006 0.000 0.247 30 V C 2.277 178.344 176.094 -0.044 0.000 1.051 30 V CA 2.341 64.657 62.300 0.026 0.000 1.036 30 V CB -0.595 31.278 31.823 0.084 0.000 0.654 30 V HN 0.516 nan 8.190 nan 0.000 0.451 31 T N 0.325 114.814 114.554 -0.108 0.000 2.788 31 T HA -0.121 4.233 4.350 0.006 0.000 0.268 31 T C 1.913 176.214 174.700 -0.666 0.000 1.044 31 T CA 1.495 63.402 62.100 -0.321 0.000 1.139 31 T CB -0.650 68.067 68.868 -0.252 0.000 0.867 31 T HN 0.622 nan 8.240 nan 0.000 0.454 32 G N 1.513 109.935 108.800 -0.630 0.000 2.422 32 G HA2 -0.195 3.768 3.960 0.006 0.000 0.218 32 G HA3 -0.195 3.768 3.960 0.006 0.000 0.218 32 G C 1.545 176.364 174.900 -0.135 0.000 1.146 32 G CA 0.470 45.362 45.100 -0.347 0.000 0.769 32 G HN 0.372 nan 8.290 nan 0.000 0.547 33 E N 0.158 120.314 120.200 -0.073 0.000 2.204 33 E HA -0.082 4.271 4.350 0.006 0.000 0.194 33 E C 2.664 179.291 176.600 0.046 0.000 0.989 33 E CA 1.307 57.710 56.400 0.005 0.000 0.824 33 E CB -0.061 29.658 29.700 0.031 0.000 0.756 33 E HN 0.555 nan 8.360 nan 0.000 0.477 34 V N -1.734 118.186 119.914 0.011 0.000 3.528 34 V HA 0.268 4.391 4.120 0.006 0.000 0.294 34 V C 1.894 178.018 176.094 0.051 0.000 1.404 34 V CA -0.015 62.366 62.300 0.134 0.000 1.065 34 V CB 0.341 32.234 31.823 0.118 0.000 0.904 34 V HN -0.073 nan 8.190 nan 0.000 0.435 35 R N 2.141 122.587 120.500 -0.090 0.000 2.193 35 R HA -0.122 4.222 4.340 0.006 0.000 0.229 35 R C 1.975 178.209 176.300 -0.111 0.000 1.110 35 R CA 2.050 58.094 56.100 -0.094 0.000 0.988 35 R CB -0.771 29.470 30.300 -0.098 0.000 0.871 35 R HN 0.759 nan 8.270 nan 0.000 0.458 36 E N -1.213 118.833 120.200 -0.256 0.000 2.265 36 E HA -0.204 4.149 4.350 0.006 0.000 0.196 36 E C 0.491 176.815 176.600 -0.461 0.000 0.996 36 E CA 1.106 57.240 56.400 -0.443 0.000 0.832 36 E CB 0.038 29.300 29.700 -0.730 0.000 0.756 36 E HN 0.537 nan 8.360 nan 0.000 0.491 37 Y N -0.835 119.464 120.300 -0.002 0.000 2.483 37 Y HA 0.371 4.925 4.550 0.005 0.000 0.258 37 Y C 0.517 176.420 175.900 0.006 0.000 1.083 37 Y CA -0.093 58.008 58.100 0.002 0.000 1.283 37 Y CB 0.976 39.435 38.460 -0.002 0.000 1.178 37 Y HN -0.128 nan 8.280 nan 0.000 0.515 38 I N 1.259 121.903 120.570 0.124 0.000 2.534 38 I HA 0.164 4.338 4.170 0.006 0.000 0.288 38 I C -0.564 175.582 176.117 0.049 0.000 1.077 38 I CA -0.512 60.839 61.300 0.085 0.000 1.051 38 I CB 2.014 40.061 38.000 0.079 0.000 1.234 38 I HN 0.006 nan 8.210 nan 0.000 0.425 39 D N 2.434 122.864 120.400 0.050 0.000 2.398 39 D HA 0.072 4.716 4.640 0.006 0.000 0.210 39 D C -0.061 176.266 176.300 0.045 0.000 1.094 39 D CA 0.070 54.099 54.000 0.047 0.000 0.839 39 D CB 0.656 41.481 40.800 0.042 0.000 0.963 39 D HN 0.274 nan 8.370 nan 0.000 0.506 40 T N 0.298 114.874 114.554 0.036 0.000 2.881 40 T HA 0.499 4.853 4.350 0.006 0.000 0.291 40 T C -0.831 173.861 174.700 -0.013 0.000 0.990 40 T CA -0.563 61.546 62.100 0.015 0.000 0.976 40 T CB 2.268 71.156 68.868 0.032 0.000 0.970 40 T HN -0.140 nan 8.240 nan 0.000 0.438 41 V N 3.538 123.419 119.914 -0.055 0.000 2.540 41 V HA 0.524 4.648 4.120 0.006 0.000 0.302 41 V C -0.060 175.922 176.094 -0.186 0.000 1.035 41 V CA -1.003 61.231 62.300 -0.110 0.000 0.873 41 V CB 2.041 33.780 31.823 -0.139 0.000 0.992 41 V HN 0.721 nan 8.190 nan 0.000 0.428 42 K N 4.883 125.178 120.400 -0.174 0.000 2.211 42 K HA 0.608 4.931 4.320 0.006 0.000 0.275 42 K C -1.269 175.199 176.600 -0.220 0.000 1.024 42 K CA -0.541 55.621 56.287 -0.208 0.000 0.887 42 K CB 0.870 33.270 32.500 -0.167 0.000 1.084 42 K HN 0.460 nan 8.250 nan 0.000 0.463 43 I N 2.826 123.241 120.570 -0.259 0.000 2.530 43 I HA 0.450 4.624 4.170 0.006 0.000 0.297 43 I C 0.671 176.720 176.117 -0.112 0.000 1.011 43 I CA -0.557 60.617 61.300 -0.210 0.000 1.107 43 I CB 1.438 39.274 38.000 -0.274 0.000 1.285 43 I HN 0.848 nan 8.210 nan 0.000 0.436 44 G N 3.263 112.058 108.800 -0.009 0.000 3.013 44 G HA2 0.419 4.383 3.960 0.006 0.000 0.278 44 G HA3 0.419 4.383 3.960 0.006 0.000 0.278 44 G C 0.253 175.225 174.900 0.120 0.000 1.353 44 G CA -0.271 44.868 45.100 0.065 0.000 1.043 44 G HN 0.554 nan 8.290 nan 0.000 0.523 45 Y N 0.397 120.745 120.300 0.080 0.000 2.207 45 Y HA -0.101 4.453 4.550 0.006 0.000 0.287 45 Y C 0.128 176.000 175.900 -0.048 0.000 1.156 45 Y CA 1.543 59.583 58.100 -0.101 0.000 1.182 45 Y CB -0.607 37.739 38.460 -0.191 0.000 0.979 45 Y HN 0.328 nan 8.280 nan 0.000 0.521 46 P HA -0.229 nan 4.420 nan 0.000 0.215 46 P C 1.610 178.948 177.300 0.064 0.000 1.157 46 P CA 1.315 64.459 63.100 0.073 0.000 0.874 46 P CB -0.041 31.688 31.700 0.048 0.000 0.790 47 L N 0.055 121.318 121.223 0.068 0.000 2.005 47 L HA -0.100 4.243 4.340 0.006 0.000 0.207 47 L C 2.236 179.167 176.870 0.102 0.000 1.072 47 L CA 1.730 56.617 54.840 0.077 0.000 0.744 47 L CB -1.427 40.679 42.059 0.079 0.000 0.895 47 L HN -0.105 nan 8.230 nan 0.000 0.433 48 V N -2.545 117.447 119.914 0.129 0.000 2.515 48 V HA -0.196 3.928 4.120 0.006 0.000 0.250 48 V C 2.343 178.491 176.094 0.090 0.000 1.058 48 V CA 1.749 64.132 62.300 0.138 0.000 1.064 48 V CB -0.965 30.979 31.823 0.202 0.000 0.675 48 V HN 0.445 nan 8.190 nan 0.000 0.461 49 L N 0.650 121.916 121.223 0.070 0.000 2.093 49 L HA -0.059 4.284 4.340 0.006 0.000 0.208 49 L C 2.808 179.687 176.870 0.014 0.000 1.085 49 L CA 1.676 56.523 54.840 0.011 0.000 0.755 49 L CB -0.666 41.371 42.059 -0.036 0.000 0.904 49 L HN 0.344 nan 8.230 nan 0.000 0.435 50 S N -0.720 114.998 115.700 0.030 0.000 2.387 50 S HA -0.071 4.402 4.470 0.006 0.000 0.226 50 S C 1.598 176.216 174.600 0.031 0.000 1.026 50 S CA 0.977 59.193 58.200 0.026 0.000 0.972 50 S CB 0.052 63.269 63.200 0.029 0.000 0.814 50 S HN 0.407 nan 8.310 nan 0.000 0.477 51 E N -0.169 120.060 120.200 0.049 0.000 2.514 51 E HA 0.337 4.691 4.350 0.006 0.000 0.215 51 E C 0.740 177.373 176.600 0.055 0.000 0.946 51 E CA 0.306 56.737 56.400 0.051 0.000 1.038 51 E CB 1.045 30.785 29.700 0.068 0.000 1.069 51 E HN 0.398 nan 8.360 nan 0.000 0.503 52 G N 1.774 110.610 108.800 0.061 0.000 2.697 52 G HA2 -0.187 3.777 3.960 0.006 0.000 0.686 52 G HA3 -0.187 3.777 3.960 0.006 0.000 0.686 52 G C 0.515 175.470 174.900 0.091 0.000 1.179 52 G CA -0.246 44.891 45.100 0.061 0.000 0.765 52 G HN -0.085 nan 8.290 nan 0.000 0.649 53 M N 0.486 120.142 119.600 0.092 0.000 2.460 53 M HA -0.025 4.459 4.480 0.006 0.000 0.263 53 M C 1.814 178.180 176.300 0.110 0.000 1.071 53 M CA 1.393 56.766 55.300 0.122 0.000 1.096 53 M CB -0.808 31.865 32.600 0.121 0.000 1.408 53 M HN 0.614 nan 8.290 nan 0.000 0.463 54 D N 0.618 121.069 120.400 0.084 0.000 2.311 54 D HA -0.111 4.533 4.640 0.006 0.000 0.212 54 D C 1.840 178.195 176.300 0.092 0.000 0.972 54 D CA 0.639 54.682 54.000 0.072 0.000 0.887 54 D CB -0.262 40.565 40.800 0.046 0.000 0.915 54 D HN 0.396 nan 8.370 nan 0.000 0.497 55 I N 0.208 120.856 120.570 0.130 0.000 2.493 55 I HA -0.207 3.966 4.170 0.006 0.000 0.254 55 I C 1.893 178.205 176.117 0.325 0.000 1.160 55 I CA 0.613 62.031 61.300 0.196 0.000 1.445 55 I CB 0.157 38.305 38.000 0.247 0.000 1.086 55 I HN -0.053 nan 8.210 nan 0.000 0.433 56 I N 0.734 121.445 120.570 0.235 0.000 2.179 56 I HA -0.294 3.880 4.170 0.006 0.000 0.242 56 I C 2.707 178.935 176.117 0.186 0.000 1.088 56 I CA 1.421 62.840 61.300 0.199 0.000 1.357 56 I CB -0.580 37.479 38.000 0.098 0.000 1.051 56 I HN 0.239 nan 8.210 nan 0.000 0.409 57 A N 0.066 122.958 122.820 0.120 0.000 1.972 57 A HA -0.257 4.067 4.320 0.006 0.000 0.219 57 A C 2.291 179.904 177.584 0.048 0.000 1.169 57 A CA 1.844 53.925 52.037 0.074 0.000 0.635 57 A CB -0.608 18.420 19.000 0.046 0.000 0.810 57 A HN 0.509 nan 8.150 nan 0.000 0.446 58 E N -1.120 119.107 120.200 0.045 0.000 2.077 58 E HA -0.177 4.177 4.350 0.006 0.000 0.193 58 E C 1.621 178.122 176.600 -0.165 0.000 0.989 58 E CA 1.154 57.509 56.400 -0.076 0.000 0.800 58 E CB -0.237 29.401 29.700 -0.104 0.000 0.746 58 E HN 0.612 nan 8.360 nan 0.000 0.452 59 F N 0.938 120.849 119.950 -0.064 0.000 2.095 59 F HA -0.165 4.367 4.527 0.008 0.000 0.298 59 F C 2.621 178.411 175.800 -0.015 0.000 1.104 59 F CA 1.593 59.610 58.000 0.028 0.000 1.232 59 F CB -0.132 38.980 39.000 0.186 0.000 0.987 59 F HN -0.055 nan 8.300 nan 0.000 0.475 60 R N -0.012 120.607 120.500 0.198 0.000 2.075 60 R HA -0.168 4.175 4.340 0.006 0.000 0.232 60 R C 2.159 178.470 176.300 0.017 0.000 1.126 60 R CA 1.571 57.739 56.100 0.114 0.000 0.963 60 R CB -0.392 29.959 30.300 0.086 0.000 0.858 60 R HN 0.228 nan 8.270 nan 0.000 0.435 61 K N 0.837 121.207 120.400 -0.050 0.000 2.155 61 K HA -0.061 4.263 4.320 0.006 0.000 0.203 61 K C 2.062 178.557 176.600 -0.175 0.000 1.052 61 K CA 0.976 57.209 56.287 -0.090 0.000 0.948 61 K CB 0.196 32.646 32.500 -0.083 0.000 0.728 61 K HN 0.034 nan 8.250 nan 0.000 0.448 62 R N -0.960 119.315 120.500 -0.376 0.000 2.093 62 R HA 0.001 4.344 4.340 0.006 0.000 0.224 62 R C 1.514 177.551 176.300 -0.437 0.000 1.101 62 R CA 1.326 57.066 56.100 -0.600 0.000 0.979 62 R CB 0.057 29.638 30.300 -1.199 0.000 0.877 62 R HN 0.261 nan 8.270 nan 0.000 0.441 63 F N -1.508 118.456 119.950 0.022 0.000 2.752 63 F HA 0.309 4.840 4.527 0.006 0.000 0.310 63 F C 1.294 177.117 175.800 0.038 0.000 1.097 63 F CA -0.000 58.021 58.000 0.036 0.000 1.238 63 F CB 0.729 39.776 39.000 0.078 0.000 1.061 63 F HN 0.084 nan 8.300 nan 0.000 0.591 64 G N 1.983 110.881 108.800 0.164 0.000 2.283 64 G HA2 -0.335 3.629 3.960 0.006 0.000 0.280 64 G HA3 -0.335 3.629 3.960 0.006 0.000 0.280 64 G C 0.198 175.175 174.900 0.129 0.000 1.029 64 G CA 0.170 45.337 45.100 0.111 0.000 0.840 64 G HN 0.548 nan 8.290 nan 0.000 0.505 65 C N -1.343 118.071 119.300 0.190 0.000 2.382 65 C HA 0.872 5.336 4.460 0.006 0.000 0.363 65 C C 1.065 176.111 174.990 0.093 0.000 1.213 65 C CA -1.714 57.391 59.018 0.145 0.000 2.363 65 C CB 1.248 29.102 27.740 0.191 0.000 2.397 65 C HN 0.775 nan 8.230 nan 0.000 0.573 66 R N 1.627 122.156 120.500 0.048 0.000 2.543 66 R HA 0.482 4.826 4.340 0.006 0.000 0.277 66 R C -0.810 175.480 176.300 -0.018 0.000 1.074 66 R CA -0.231 55.877 56.100 0.014 0.000 1.076 66 R CB 0.305 30.607 30.300 0.004 0.000 0.993 66 R HN 0.784 nan 8.270 nan 0.000 0.459 67 I N 6.357 126.901 120.570 -0.045 0.000 2.389 67 I HA 0.297 4.470 4.170 0.006 0.000 0.288 67 I C -0.060 175.971 176.117 -0.144 0.000 0.999 67 I CA -0.767 60.462 61.300 -0.119 0.000 1.129 67 I CB 1.695 39.622 38.000 -0.123 0.000 1.288 67 I HN 0.632 nan 8.210 nan 0.000 0.444 68 I N 5.300 125.743 120.570 -0.213 0.000 2.321 68 I HA 0.390 4.563 4.170 0.006 0.000 0.291 68 I C 0.552 176.446 176.117 -0.372 0.000 0.998 68 I CA -0.610 60.522 61.300 -0.281 0.000 1.227 68 I CB 1.756 39.535 38.000 -0.368 0.000 1.368 68 I HN 0.602 nan 8.210 nan 0.000 0.466 69 A N 4.672 127.201 122.820 -0.486 0.000 2.343 69 A HA 0.184 4.507 4.320 0.006 0.000 0.305 69 A C -0.056 177.063 177.584 -0.775 0.000 1.308 69 A CA -0.348 51.156 52.037 -0.889 0.000 0.949 69 A CB -0.039 18.098 19.000 -1.438 0.000 1.148 69 A HN 0.677 nan 8.150 nan 0.000 0.545 70 D N 3.037 123.148 120.400 -0.480 0.000 2.558 70 D HA 0.188 4.831 4.640 0.006 0.000 0.221 70 D C 0.058 176.325 176.300 -0.055 0.000 1.143 70 D CA 0.032 53.890 54.000 -0.236 0.000 1.010 70 D CB -0.591 40.118 40.800 -0.151 0.000 1.068 70 D HN 0.569 nan 8.370 nan 0.000 0.511 71 F N 1.098 120.831 119.950 -0.361 0.000 2.678 71 F HA 0.132 4.663 4.527 0.006 0.000 0.305 71 F C 1.127 176.867 175.800 -0.100 0.000 1.090 71 F CA -0.734 56.965 58.000 -0.502 0.000 1.272 71 F CB 0.338 39.017 39.000 -0.535 0.000 1.060 71 F HN -0.008 nan 8.300 nan 0.000 0.576 72 K N 1.704 122.144 120.400 0.067 0.000 3.311 72 K HA -0.184 4.140 4.320 0.006 0.000 0.270 72 K C -0.362 176.343 176.600 0.175 0.000 0.927 72 K CA -0.219 56.075 56.287 0.012 0.000 0.706 72 K CB -1.587 30.907 32.500 -0.010 0.000 1.418 72 K HN 0.021 nan 8.250 nan 0.000 0.459 73 V N 0.460 120.451 119.914 0.127 0.000 2.557 73 V HA 0.092 4.216 4.120 0.006 0.000 0.301 73 V C 1.119 177.267 176.094 0.091 0.000 1.026 73 V CA 1.210 63.587 62.300 0.129 0.000 1.137 73 V CB 1.101 32.969 31.823 0.075 0.000 0.917 73 V HN 0.577 nan 8.190 nan 0.000 0.484 74 A N 3.685 126.540 122.820 0.058 0.000 3.165 74 A HA 0.410 4.733 4.320 0.006 0.000 0.212 74 A C -0.199 177.336 177.584 -0.081 0.000 0.935 74 A CA -0.410 51.582 52.037 -0.076 0.000 1.100 74 A CB 0.022 18.988 19.000 -0.056 0.000 1.260 74 A HN 0.729 nan 8.150 nan 0.000 0.532 75 D N -0.004 120.366 120.400 -0.049 0.000 2.650 75 D HA 0.528 5.172 4.640 0.006 0.000 0.255 75 D C 0.471 176.746 176.300 -0.042 0.000 1.135 75 D CA -0.348 53.631 54.000 -0.035 0.000 1.099 75 D CB 1.550 42.343 40.800 -0.012 0.000 1.273 75 D HN 0.460 nan 8.370 nan 0.000 0.628 76 I N -1.841 118.713 120.570 -0.026 0.000 3.004 76 I HA 0.226 4.399 4.170 0.006 0.000 0.287 76 I C -1.798 174.309 176.117 -0.016 0.000 1.144 76 I CA -1.373 59.913 61.300 -0.022 0.000 1.353 76 I CB 0.391 38.383 38.000 -0.014 0.000 1.417 76 I HN 0.107 nan 8.210 nan 0.000 0.602 77 P HA -0.233 nan 4.420 nan 0.000 0.214 77 P C 1.433 178.732 177.300 -0.002 0.000 1.163 77 P CA 1.789 64.885 63.100 -0.006 0.000 0.889 77 P CB 0.042 31.741 31.700 -0.003 0.000 0.790 78 E N -1.136 119.063 120.200 -0.002 0.000 2.077 78 E HA -0.160 4.193 4.350 0.006 0.000 0.193 78 E C 1.553 178.153 176.600 0.000 0.000 0.989 78 E CA 1.751 58.151 56.400 0.001 0.000 0.800 78 E CB -0.481 29.219 29.700 0.000 0.000 0.746 78 E HN 0.121 nan 8.360 nan 0.000 0.452 79 T N 0.790 115.342 114.554 -0.003 0.000 2.812 79 T HA -0.081 4.273 4.350 0.006 0.000 0.264 79 T C 1.555 176.254 174.700 -0.001 0.000 1.042 79 T CA 1.097 63.195 62.100 -0.004 0.000 1.140 79 T CB -0.304 68.559 68.868 -0.008 0.000 0.870 79 T HN 0.177 nan 8.240 nan 0.000 0.445 80 N N 1.213 119.911 118.700 -0.002 0.000 2.104 80 N HA -0.114 4.630 4.740 0.006 0.000 0.190 80 N C 1.807 177.315 175.510 -0.004 0.000 1.024 80 N CA 1.115 54.165 53.050 -0.001 0.000 0.853 80 N CB -0.357 38.128 38.487 -0.004 0.000 1.008 80 N HN 0.580 nan 8.380 nan 0.000 0.424 81 E N 0.964 121.166 120.200 0.003 0.000 2.058 81 E HA -0.201 4.153 4.350 0.006 0.000 0.194 81 E C 1.422 178.025 176.600 0.004 0.000 0.997 81 E CA 1.252 57.658 56.400 0.011 0.000 0.801 81 E CB 0.075 29.785 29.700 0.018 0.000 0.746 81 E HN 0.322 nan 8.360 nan 0.000 0.450 82 K N 0.125 120.527 120.400 0.003 0.000 2.057 82 K HA -0.095 4.229 4.320 0.006 0.000 0.206 82 K C 2.277 178.874 176.600 -0.004 0.000 1.050 82 K CA 1.324 57.613 56.287 0.003 0.000 0.935 82 K CB -0.119 32.383 32.500 0.004 0.000 0.715 82 K HN 0.235 nan 8.250 nan 0.000 0.439 83 I N 0.853 121.420 120.570 -0.004 0.000 2.179 83 I HA -0.362 3.812 4.170 0.006 0.000 0.242 83 I C 2.423 178.503 176.117 -0.061 0.000 1.088 83 I CA 1.011 62.317 61.300 0.010 0.000 1.357 83 I CB -0.401 37.628 38.000 0.048 0.000 1.051 83 I HN 0.254 nan 8.210 nan 0.000 0.409 84 C N 0.182 119.399 119.300 -0.138 0.000 2.429 84 C HA -0.160 4.304 4.460 0.006 0.000 0.277 84 C C 2.969 177.731 174.990 -0.381 0.000 1.262 84 C CA 0.846 59.620 59.018 -0.407 0.000 1.733 84 C CB -1.187 26.381 27.740 -0.286 0.000 2.010 84 C HN 0.446 nan 8.230 nan 0.000 0.483 85 R N 0.950 121.399 120.500 -0.085 0.000 2.081 85 R HA -0.119 4.225 4.340 0.006 0.000 0.235 85 R C 2.254 178.569 176.300 0.026 0.000 1.131 85 R CA 1.711 57.832 56.100 0.036 0.000 0.960 85 R CB -0.389 29.944 30.300 0.056 0.000 0.856 85 R HN 0.495 nan 8.270 nan 0.000 0.436 86 A N -0.312 122.509 122.820 0.001 0.000 1.933 86 A HA -0.123 4.200 4.320 0.006 0.000 0.218 86 A C 2.128 179.735 177.584 0.039 0.000 1.175 86 A CA 1.966 54.022 52.037 0.031 0.000 0.628 86 A CB -0.726 18.296 19.000 0.037 0.000 0.814 86 A HN 0.431 nan 8.150 nan 0.000 0.444 87 T N -0.442 114.096 114.554 -0.026 0.000 2.777 87 T HA -0.052 4.302 4.350 0.006 0.000 0.266 87 T C 1.502 176.199 174.700 -0.005 0.000 1.040 87 T CA 1.434 63.512 62.100 -0.036 0.000 1.141 87 T CB -0.378 68.388 68.868 -0.169 0.000 0.868 87 T HN 0.384 nan 8.240 nan 0.000 0.444 88 F N 1.641 121.601 119.950 0.018 0.000 2.186 88 F HA 0.146 4.675 4.527 0.003 0.000 0.299 88 F C 2.293 178.099 175.800 0.011 0.000 1.090 88 F CA 0.253 58.253 58.000 -0.000 0.000 1.307 88 F CB -0.687 38.312 39.000 -0.002 0.000 1.019 88 F HN 0.081 nan 8.300 nan 0.000 0.489 89 K N 0.540 121.054 120.400 0.191 0.000 2.103 89 K HA -0.122 4.202 4.320 0.006 0.000 0.207 89 K C 2.047 178.705 176.600 0.096 0.000 1.048 89 K CA 1.204 57.561 56.287 0.118 0.000 0.930 89 K CB -0.243 32.309 32.500 0.086 0.000 0.716 89 K HN 0.170 nan 8.250 nan 0.000 0.444 90 A N -0.249 122.630 122.820 0.098 0.000 2.209 90 A HA 0.120 4.444 4.320 0.006 0.000 0.212 90 A C 1.427 179.061 177.584 0.085 0.000 1.158 90 A CA 1.177 53.266 52.037 0.087 0.000 0.742 90 A CB -0.354 18.703 19.000 0.097 0.000 0.790 90 A HN 0.607 nan 8.150 nan 0.000 0.472 91 G N -2.552 106.307 108.800 0.098 0.000 2.192 91 G HA2 0.176 4.140 3.960 0.006 0.000 0.193 91 G HA3 0.176 4.140 3.960 0.006 0.000 0.193 91 G C 0.418 175.367 174.900 0.082 0.000 0.999 91 G CA 0.040 45.189 45.100 0.081 0.000 0.659 91 G HN 1.523 nan 8.290 nan 0.000 0.503 92 A N 0.662 123.545 122.820 0.105 0.000 2.546 92 A HA 0.468 4.791 4.320 0.006 0.000 0.243 92 A C 1.209 178.876 177.584 0.139 0.000 1.063 92 A CA 1.043 53.128 52.037 0.080 0.000 0.757 92 A CB 0.209 19.217 19.000 0.012 0.000 0.991 92 A HN 0.283 nan 8.150 nan 0.000 0.503 93 D N 0.931 121.357 120.400 0.044 0.000 2.234 93 D HA 0.226 4.870 4.640 0.006 0.000 0.205 93 D C 0.730 177.050 176.300 0.033 0.000 0.962 93 D CA 1.740 55.740 54.000 0.001 0.000 0.855 93 D CB 0.245 41.037 40.800 -0.014 0.000 0.951 93 D HN 0.714 nan 8.370 nan 0.000 0.500 94 A N 0.176 123.069 122.820 0.122 0.000 2.606 94 A HA 0.666 4.990 4.320 0.006 0.000 0.293 94 A C -1.553 176.119 177.584 0.147 0.000 1.082 94 A CA -0.590 51.579 52.037 0.221 0.000 0.685 94 A CB 1.958 21.109 19.000 0.251 0.000 1.284 94 A HN 0.079 nan 8.150 nan 0.000 0.408 95 I N 0.787 121.467 120.570 0.185 0.000 2.686 95 I HA 0.579 4.752 4.170 0.006 0.000 0.295 95 I C -1.429 174.690 176.117 0.004 0.000 1.114 95 I CA -1.111 60.148 61.300 -0.069 0.000 1.038 95 I CB 1.637 39.521 38.000 -0.193 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.540 128.047 120.570 -0.106 0.000 2.342 96 I HA 0.365 4.539 4.170 0.006 0.000 0.291 96 I C -0.404 175.693 176.117 -0.034 0.000 1.010 96 I CA -0.616 60.661 61.300 -0.038 0.000 1.308 96 I CB 1.478 39.411 38.000 -0.112 0.000 1.400 96 I HN 0.309 nan 8.210 nan 0.000 0.488 97 V N 3.045 122.955 119.914 -0.007 0.000 2.823 97 V HA 0.513 4.636 4.120 0.006 0.000 0.312 97 V C -0.197 175.882 176.094 -0.025 0.000 1.072 97 V CA -0.808 61.486 62.300 -0.009 0.000 0.937 97 V CB 1.728 33.559 31.823 0.013 0.000 1.013 97 V HN 0.542 nan 8.190 nan 0.000 0.430 98 H N 2.396 121.463 119.070 -0.005 0.000 2.629 98 H HA 0.390 4.948 4.556 0.004 0.000 0.357 98 H C 1.131 176.410 175.328 -0.081 0.000 1.121 98 H CA 0.935 56.969 56.048 -0.023 0.000 1.406 98 H CB 2.063 31.726 29.762 -0.166 0.000 1.456 98 H HN 1.032 nan 8.280 nan 0.000 0.579 99 G N 2.639 111.547 108.800 0.179 0.000 2.796 99 G HA2 -0.149 3.814 3.960 0.006 0.000 0.210 99 G HA3 -0.149 3.814 3.960 0.006 0.000 0.210 99 G C 1.370 176.315 174.900 0.075 0.000 1.146 99 G CA -0.038 45.124 45.100 0.103 0.000 0.779 99 G HN 0.617 nan 8.290 nan 0.000 0.535 100 F N 2.077 122.097 119.950 0.116 0.000 2.269 100 F HA 0.125 4.653 4.527 0.003 0.000 0.301 100 F C -0.512 175.297 175.800 0.016 0.000 1.082 100 F CA 0.182 58.208 58.000 0.045 0.000 1.360 100 F CB -1.501 37.498 39.000 -0.001 0.000 1.041 100 F HN 0.021 nan 8.300 nan 0.000 0.512 101 P HA 0.257 nan 4.420 nan 0.000 0.242 101 P C 0.499 177.751 177.300 -0.080 0.000 1.197 101 P CA 1.122 64.075 63.100 -0.246 0.000 0.765 101 P CB -0.113 31.369 31.700 -0.363 0.000 0.936 102 G N -0.796 107.982 108.800 -0.036 0.000 2.592 102 G HA2 0.026 3.990 3.960 0.006 0.000 0.684 102 G HA3 0.026 3.990 3.960 0.006 0.000 0.684 102 G C 0.769 175.669 174.900 0.000 0.000 1.291 102 G CA -0.445 44.657 45.100 0.004 0.000 0.891 102 G HN 0.116 nan 8.290 nan 0.000 0.544 103 A N -0.973 121.855 122.820 0.013 0.000 1.898 103 A HA 0.128 4.452 4.320 0.006 0.000 0.216 103 A C 1.974 179.561 177.584 0.006 0.000 1.181 103 A CA 2.598 54.644 52.037 0.014 0.000 0.620 103 A CB -0.463 18.549 19.000 0.021 0.000 0.819 103 A HN 0.721 nan 8.150 nan 0.000 0.442 104 D N -0.267 120.134 120.400 0.003 0.000 2.144 104 D HA -0.060 4.584 4.640 0.006 0.000 0.199 104 D C 2.220 178.517 176.300 -0.005 0.000 0.984 104 D CA 1.477 55.477 54.000 0.001 0.000 0.834 104 D CB -0.215 40.585 40.800 0.000 0.000 0.955 104 D HN 0.346 nan 8.370 nan 0.000 0.465 105 S N -0.514 115.176 115.700 -0.015 0.000 2.402 105 S HA -0.082 4.392 4.470 0.006 0.000 0.229 105 S C 2.179 176.769 174.600 -0.016 0.000 1.021 105 S CA 0.399 58.584 58.200 -0.025 0.000 0.974 105 S CB -0.013 63.154 63.200 -0.055 0.000 0.800 105 S HN 0.090 nan 8.310 nan 0.000 0.484 106 V N 1.557 121.464 119.914 -0.011 0.000 2.379 106 V HA -0.079 4.045 4.120 0.006 0.000 0.245 106 V C 2.439 178.535 176.094 0.005 0.000 1.044 106 V CA 1.539 63.837 62.300 -0.003 0.000 1.036 106 V CB -0.545 31.279 31.823 0.001 0.000 0.664 106 V HN 0.362 nan 8.190 nan 0.000 0.453 107 R N 0.297 120.800 120.500 0.006 0.000 2.105 107 R HA -0.174 4.170 4.340 0.006 0.000 0.239 107 R C 2.305 178.614 176.300 0.016 0.000 1.135 107 R CA 1.547 57.652 56.100 0.009 0.000 0.967 107 R CB -0.430 29.875 30.300 0.009 0.000 0.861 107 R HN 0.498 nan 8.270 nan 0.000 0.442 108 A N 0.309 123.137 122.820 0.014 0.000 1.917 108 A HA -0.223 4.101 4.320 0.006 0.000 0.219 108 A C 2.427 180.032 177.584 0.034 0.000 1.182 108 A CA 1.776 53.824 52.037 0.019 0.000 0.633 108 A CB -0.877 18.129 19.000 0.011 0.000 0.819 108 A HN 0.595 nan 8.150 nan 0.000 0.448 109 C N -0.902 118.419 119.300 0.034 0.000 2.466 109 C HA 0.025 4.488 4.460 0.006 0.000 0.278 109 C C 2.595 177.644 174.990 0.098 0.000 1.288 109 C CA 0.795 59.850 59.018 0.062 0.000 1.722 109 C CB -1.526 26.240 27.740 0.044 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.489 122.745 121.223 0.055 0.000 2.079 110 L HA -0.176 4.168 4.340 0.006 0.000 0.210 110 L C 2.353 179.249 176.870 0.043 0.000 1.081 110 L CA 1.354 56.218 54.840 0.040 0.000 0.752 110 L CB -0.805 41.260 42.059 0.009 0.000 0.896 110 L HN 0.423 nan 8.230 nan 0.000 0.433 111 N N -0.115 118.611 118.700 0.044 0.000 2.084 111 N HA -0.144 4.600 4.740 0.006 0.000 0.190 111 N C 1.890 177.435 175.510 0.059 0.000 1.030 111 N CA 1.371 54.444 53.050 0.038 0.000 0.849 111 N CB -0.549 37.958 38.487 0.032 0.000 1.012 111 N HN 0.127 nan 8.380 nan 0.000 0.423 112 V N 1.471 121.447 119.914 0.103 0.000 2.427 112 V HA -0.129 3.994 4.120 0.006 0.000 0.248 112 V C 2.421 178.619 176.094 0.174 0.000 1.051 112 V CA 1.624 64.021 62.300 0.160 0.000 1.048 112 V CB -1.025 30.928 31.823 0.216 0.000 0.666 112 V HN 0.280 nan 8.190 nan 0.000 0.456 113 A N 0.184 123.117 122.820 0.189 0.000 1.902 113 A HA -0.273 4.050 4.320 0.006 0.000 0.217 113 A C 2.209 179.728 177.584 -0.108 0.000 1.181 113 A CA 2.140 54.151 52.037 -0.043 0.000 0.623 113 A CB -0.496 18.513 19.000 0.015 0.000 0.818 113 A HN 0.569 nan 8.150 nan 0.000 0.443 114 E N 0.170 120.347 120.200 -0.037 0.000 2.051 114 E HA -0.225 4.129 4.350 0.006 0.000 0.192 114 E C 1.986 178.559 176.600 -0.045 0.000 0.991 114 E CA 1.712 58.085 56.400 -0.045 0.000 0.799 114 E CB -0.301 29.386 29.700 -0.022 0.000 0.748 114 E HN 0.709 nan 8.360 nan 0.000 0.449 115 E N -0.558 119.631 120.200 -0.018 0.000 2.118 115 E HA -0.198 4.156 4.350 0.006 0.000 0.195 115 E C 1.587 178.168 176.600 -0.031 0.000 0.992 115 E CA 1.473 57.867 56.400 -0.010 0.000 0.804 115 E CB -0.058 29.654 29.700 0.020 0.000 0.741 115 E HN 0.377 nan 8.360 nan 0.000 0.458 116 M N -1.004 118.558 119.600 -0.063 0.000 2.371 116 M HA 0.206 4.690 4.480 0.006 0.000 0.246 116 M C 0.908 177.105 176.300 -0.172 0.000 1.103 116 M CA 0.557 55.798 55.300 -0.098 0.000 1.010 116 M CB 1.330 33.884 32.600 -0.076 0.000 1.457 116 M HN 0.261 nan 8.290 nan 0.000 0.486 117 G N 2.341 111.036 108.800 -0.175 0.000 2.225 117 G HA2 -0.205 3.759 3.960 0.006 0.000 0.264 117 G HA3 -0.205 3.759 3.960 0.006 0.000 0.264 117 G C -0.092 174.652 174.900 -0.259 0.000 1.060 117 G CA -0.001 44.994 45.100 -0.175 0.000 0.833 117 G HN 0.345 nan 8.290 nan 0.000 0.498 118 R N -0.729 119.521 120.500 -0.416 0.000 3.055 118 R HA 0.779 5.122 4.340 0.006 0.000 0.231 118 R C -0.219 175.869 176.300 -0.353 0.000 1.443 118 R CA -0.818 54.953 56.100 -0.550 0.000 1.063 118 R CB 0.645 30.146 30.300 -1.332 0.000 1.514 118 R HN 0.275 nan 8.270 nan 0.000 0.510 119 E N 0.624 120.692 120.200 -0.221 0.000 2.256 119 E HA 0.423 4.776 4.350 0.006 0.000 0.267 119 E C -0.877 175.805 176.600 0.136 0.000 0.892 119 E CA -0.912 55.463 56.400 -0.042 0.000 0.775 119 E CB 2.755 32.457 29.700 0.003 0.000 1.207 119 E HN 0.115 nan 8.360 nan 0.000 0.420 120 V N 2.915 122.869 119.914 0.067 0.000 2.459 120 V HA 0.385 4.508 4.120 0.006 0.000 0.295 120 V C -0.733 175.359 176.094 -0.004 0.000 1.029 120 V CA -0.639 61.730 62.300 0.115 0.000 0.874 120 V CB 0.753 32.608 31.823 0.053 0.000 0.985 120 V HN 0.470 nan 8.190 nan 0.000 0.438 121 F N 4.584 124.501 119.950 -0.055 0.000 2.427 121 F HA 0.549 5.085 4.527 0.015 0.000 0.346 121 F C -0.086 175.645 175.800 -0.115 0.000 1.120 121 F CA -0.716 57.231 58.000 -0.089 0.000 1.033 121 F CB 1.664 40.646 39.000 -0.030 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.488 126.656 121.223 -0.092 0.000 2.265 122 L HA 0.448 4.791 4.340 0.006 0.000 0.288 122 L C -0.879 176.048 176.870 0.094 0.000 1.058 122 L CA -0.581 54.236 54.840 -0.038 0.000 0.809 122 L CB 0.704 42.680 42.059 -0.139 0.000 1.179 122 L HN 0.525 nan 8.230 nan 0.000 0.429 123 L N 5.008 126.283 121.223 0.087 0.000 2.325 123 L HA 0.315 4.659 4.340 0.006 0.000 0.284 123 L C 1.205 178.181 176.870 0.175 0.000 1.089 123 L CA 0.750 55.650 54.840 0.101 0.000 0.836 123 L CB 0.797 42.832 42.059 -0.041 0.000 1.184 123 L HN 0.903 nan 8.230 nan 0.000 0.444 124 T N 0.827 115.499 114.554 0.197 0.000 3.051 124 T HA 0.231 4.585 4.350 0.006 0.000 0.255 124 T C 0.551 175.357 174.700 0.177 0.000 1.085 124 T CA 0.295 62.514 62.100 0.198 0.000 1.109 124 T CB 0.087 69.063 68.868 0.181 0.000 0.921 124 T HN 0.622 nan 8.240 nan 0.000 0.488 125 E N -0.592 119.708 120.200 0.167 0.000 2.396 125 E HA 0.549 4.903 4.350 0.006 0.000 0.280 125 E C -1.915 174.778 176.600 0.156 0.000 1.065 125 E CA -0.800 55.687 56.400 0.146 0.000 0.831 125 E CB 1.763 31.516 29.700 0.089 0.000 1.272 125 E HN 0.236 nan 8.360 nan 0.000 0.443 126 M N 0.994 120.691 119.600 0.162 0.000 2.658 126 M HA 0.371 4.855 4.480 0.006 0.000 0.295 126 M C -0.170 176.197 176.300 0.111 0.000 1.248 126 M CA -0.737 54.685 55.300 0.204 0.000 0.843 126 M CB 2.315 35.148 32.600 0.387 0.000 1.749 126 M HN 0.552 nan 8.290 nan 0.000 0.464 127 S N -1.751 114.030 115.700 0.135 0.000 2.952 127 S HA 0.183 4.657 4.470 0.006 0.000 0.251 127 S C -0.028 174.584 174.600 0.020 0.000 1.021 127 S CA -0.777 57.437 58.200 0.024 0.000 1.067 127 S CB -0.453 62.767 63.200 0.034 0.000 1.002 127 S HN 0.801 nan 8.310 nan 0.000 0.574 128 H N 0.801 119.891 119.070 0.033 0.000 2.671 128 H HA 0.474 5.033 4.556 0.005 0.000 0.372 128 H C -3.130 172.208 175.328 0.016 0.000 1.227 128 H CA -1.793 54.272 56.048 0.028 0.000 1.426 128 H CB -0.984 28.802 29.762 0.039 0.000 1.480 128 H HN -0.001 nan 8.280 nan 0.000 0.611 129 P HA 0.089 nan 4.420 nan 0.000 0.264 129 P C 1.007 178.251 177.300 -0.093 0.000 1.193 129 P CA 1.726 64.790 63.100 -0.059 0.000 0.763 129 P CB 0.523 32.233 31.700 0.016 0.000 0.810 130 G N 2.675 111.377 108.800 -0.163 0.000 2.284 130 G HA2 -0.286 3.678 3.960 0.006 0.000 0.216 130 G HA3 -0.286 3.678 3.960 0.006 0.000 0.216 130 G C 1.198 175.946 174.900 -0.252 0.000 1.009 130 G CA 0.327 45.343 45.100 -0.139 0.000 0.625 130 G HN 0.643 nan 8.290 nan 0.000 0.501 131 A N 1.226 123.737 122.820 -0.516 0.000 2.070 131 A HA 0.113 4.437 4.320 0.006 0.000 0.220 131 A C 2.085 179.546 177.584 -0.205 0.000 1.159 131 A CA 2.227 54.032 52.037 -0.386 0.000 0.656 131 A CB -0.404 18.316 19.000 -0.467 0.000 0.800 131 A HN 0.816 nan 8.150 nan 0.000 0.453 132 E N 0.225 120.300 120.200 -0.207 0.000 2.268 132 E HA -0.168 4.186 4.350 0.006 0.000 0.195 132 E C 1.765 178.221 176.600 -0.239 0.000 0.995 132 E CA 1.073 57.368 56.400 -0.173 0.000 0.836 132 E CB -0.710 28.902 29.700 -0.147 0.000 0.763 132 E HN 0.725 nan 8.360 nan 0.000 0.491 133 M N -0.602 118.788 119.600 -0.349 0.000 2.086 133 M HA -0.030 4.454 4.480 0.006 0.000 0.261 133 M C 1.292 177.035 176.300 -0.927 0.000 1.067 133 M CA 1.915 56.789 55.300 -0.710 0.000 1.116 133 M CB -0.160 31.901 32.600 -0.899 0.000 1.348 133 M HN 0.080 nan 8.290 nan 0.000 0.407 134 F N -2.355 117.546 119.950 -0.082 0.000 2.675 134 F HA 0.250 4.779 4.527 0.003 0.000 0.315 134 F C 1.798 177.555 175.800 -0.071 0.000 0.888 134 F CA -0.360 57.590 58.000 -0.084 0.000 1.100 134 F CB 0.084 39.006 39.000 -0.130 0.000 0.908 134 F HN -0.135 nan 8.300 nan 0.000 0.657 135 I N 0.577 121.198 120.570 0.085 0.000 2.202 135 I HA -0.243 3.930 4.170 0.006 0.000 0.242 135 I C 2.194 178.345 176.117 0.056 0.000 1.091 135 I CA 1.542 62.886 61.300 0.073 0.000 1.368 135 I CB -0.404 37.643 38.000 0.079 0.000 1.058 135 I HN 0.224 nan 8.210 nan 0.000 0.410 136 Q N 0.415 120.218 119.800 0.005 0.000 2.124 136 Q HA -0.157 4.187 4.340 0.006 0.000 0.202 136 Q C 2.250 178.255 176.000 0.008 0.000 0.977 136 Q CA 1.595 57.396 55.803 -0.003 0.000 0.850 136 Q CB -0.378 28.336 28.738 -0.039 0.000 0.901 136 Q HN 0.628 nan 8.270 nan 0.000 0.429 137 G N -0.001 108.805 108.800 0.008 0.000 2.534 137 G HA2 -0.055 3.908 3.960 0.006 0.000 0.217 137 G HA3 -0.055 3.908 3.960 0.006 0.000 0.217 137 G C 1.208 176.134 174.900 0.043 0.000 1.128 137 G CA 0.677 45.788 45.100 0.018 0.000 0.784 137 G HN 0.377 nan 8.290 nan 0.000 0.542 138 A N 0.281 123.141 122.820 0.067 0.000 2.220 138 A HA 0.669 4.992 4.320 0.006 0.000 0.211 138 A C 2.512 180.148 177.584 0.088 0.000 1.176 138 A CA 1.228 53.318 52.037 0.087 0.000 0.834 138 A CB -0.157 18.915 19.000 0.121 0.000 0.868 138 A HN 0.457 nan 8.150 nan 0.000 0.488 139 A N 0.871 123.736 122.820 0.075 0.000 1.883 139 A HA -0.202 4.121 4.320 0.006 0.000 0.217 139 A C 1.707 179.327 177.584 0.059 0.000 1.186 139 A CA 2.003 54.087 52.037 0.078 0.000 0.624 139 A CB -0.530 18.503 19.000 0.056 0.000 0.822 139 A HN 0.401 nan 8.150 nan 0.000 0.444 140 D N -0.859 119.561 120.400 0.034 0.000 2.117 140 D HA -0.133 4.511 4.640 0.006 0.000 0.197 140 D C 1.898 178.216 176.300 0.031 0.000 0.987 140 D CA 1.482 55.492 54.000 0.017 0.000 0.829 140 D CB -0.349 40.452 40.800 0.002 0.000 0.961 140 D HN 0.728 nan 8.370 nan 0.000 0.460 141 E N 0.088 120.314 120.200 0.044 0.000 2.106 141 E HA -0.105 4.248 4.350 0.006 0.000 0.192 141 E C 2.197 178.840 176.600 0.072 0.000 0.984 141 E CA 0.451 56.882 56.400 0.052 0.000 0.806 141 E CB -0.017 29.715 29.700 0.054 0.000 0.750 141 E HN 0.229 nan 8.360 nan 0.000 0.458 142 I N 0.799 121.425 120.570 0.094 0.000 2.226 142 I HA -0.260 3.914 4.170 0.006 0.000 0.245 142 I C 2.535 178.733 176.117 0.135 0.000 1.100 142 I CA 0.987 62.360 61.300 0.122 0.000 1.374 142 I CB -0.316 37.778 38.000 0.158 0.000 1.057 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 A N 0.877 123.766 122.820 0.114 0.000 1.902 143 A HA -0.210 4.114 4.320 0.006 0.000 0.217 143 A C 2.396 180.031 177.584 0.085 0.000 1.181 143 A CA 1.510 53.609 52.037 0.103 0.000 0.623 143 A CB -0.569 18.425 19.000 -0.010 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.443 144 R N -1.302 119.229 120.500 0.052 0.000 2.096 144 R HA -0.088 4.256 4.340 0.006 0.000 0.235 144 R C 2.342 178.682 176.300 0.068 0.000 1.127 144 R CA 1.483 57.609 56.100 0.043 0.000 0.968 144 R CB -0.434 29.883 30.300 0.027 0.000 0.861 144 R HN 0.707 nan 8.270 nan 0.000 0.440 145 M N 0.317 119.964 119.600 0.079 0.000 2.108 145 M HA -0.130 4.354 4.480 0.006 0.000 0.261 145 M C 2.063 178.420 176.300 0.096 0.000 1.066 145 M CA 2.200 57.546 55.300 0.077 0.000 1.107 145 M CB -0.408 32.238 32.600 0.076 0.000 1.356 145 M HN 0.243 nan 8.290 nan 0.000 0.406 146 G N -0.292 108.598 108.800 0.150 0.000 2.446 146 G HA2 -0.191 3.772 3.960 0.006 0.000 0.217 146 G HA3 -0.191 3.772 3.960 0.006 0.000 0.217 146 G C 1.322 176.341 174.900 0.197 0.000 1.168 146 G CA 1.150 46.362 45.100 0.187 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.551 147 V N 1.479 121.518 119.914 0.209 0.000 2.343 147 V HA -0.156 3.968 4.120 0.006 0.000 0.247 147 V C 2.492 178.638 176.094 0.087 0.000 1.051 147 V CA 2.157 64.546 62.300 0.148 0.000 1.036 147 V CB -0.452 31.414 31.823 0.070 0.000 0.654 147 V HN 0.270 nan 8.190 nan 0.000 0.451 148 D N -0.020 120.421 120.400 0.069 0.000 2.263 148 D HA -0.072 4.572 4.640 0.006 0.000 0.208 148 D C 1.766 178.090 176.300 0.040 0.000 0.971 148 D CA 1.040 55.067 54.000 0.046 0.000 0.867 148 D CB -0.065 40.759 40.800 0.039 0.000 0.929 148 D HN 0.374 nan 8.370 nan 0.000 0.492 149 L N -0.865 120.386 121.223 0.046 0.000 2.607 149 L HA 0.222 4.565 4.340 0.006 0.000 0.228 149 L C 1.341 178.224 176.870 0.022 0.000 1.123 149 L CA 0.176 55.033 54.840 0.029 0.000 0.890 149 L CB 0.125 42.198 42.059 0.024 0.000 1.103 149 L HN 0.058 nan 8.230 nan 0.000 0.468 150 G N 0.509 109.331 108.800 0.036 0.000 2.143 150 G HA2 -0.256 3.708 3.960 0.006 0.000 0.248 150 G HA3 -0.256 3.708 3.960 0.006 0.000 0.248 150 G C 0.302 175.206 174.900 0.007 0.000 0.991 150 G CA 0.104 45.220 45.100 0.027 0.000 0.689 150 G HN 0.112 nan 8.290 nan 0.000 0.522 151 V N 0.598 120.511 119.914 -0.002 0.000 2.673 151 V HA 0.183 4.307 4.120 0.006 0.000 0.303 151 V C 1.452 177.494 176.094 -0.086 0.000 1.046 151 V CA 0.785 63.009 62.300 -0.125 0.000 1.126 151 V CB 1.362 33.024 31.823 -0.268 0.000 0.934 151 V HN 0.280 nan 8.190 nan 0.000 0.487 152 K N 2.329 122.628 120.400 -0.169 0.000 2.367 152 K HA 0.253 4.577 4.320 0.006 0.000 0.195 152 K C 0.124 176.672 176.600 -0.087 0.000 1.060 152 K CA 0.224 56.485 56.287 -0.043 0.000 1.022 152 K CB 0.351 32.814 32.500 -0.061 0.000 0.894 152 K HN 0.605 nan 8.250 nan 0.000 0.540 153 N N 0.445 118.868 118.700 -0.462 0.000 2.314 153 N HA 0.289 5.032 4.740 0.006 0.000 0.294 153 N C -1.180 173.920 175.510 -0.683 0.000 1.029 153 N CA -0.368 52.324 53.050 -0.597 0.000 0.845 153 N CB 1.553 39.173 38.487 -1.445 0.000 1.321 153 N HN -0.138 nan 8.380 nan 0.000 0.481 154 Y N -0.401 119.863 120.300 -0.060 0.000 2.524 154 Y HA 0.454 5.008 4.550 0.008 0.000 0.347 154 Y C -0.187 175.844 175.900 0.219 0.000 1.005 154 Y CA -0.913 57.241 58.100 0.089 0.000 1.025 154 Y CB 1.873 40.356 38.460 0.037 0.000 1.275 154 Y HN 0.093 nan 8.280 nan 0.000 0.460 155 V N 2.035 122.153 119.914 0.340 0.000 2.448 155 V HA 0.908 5.031 4.120 0.006 0.000 0.295 155 V C 0.028 176.223 176.094 0.168 0.000 1.025 155 V CA -0.568 61.867 62.300 0.225 0.000 0.859 155 V CB 1.420 33.334 31.823 0.151 0.000 0.988 155 V HN 0.929 nan 8.190 nan 0.000 0.431 156 G N 4.666 113.537 108.800 0.118 0.000 2.619 156 G HA2 0.807 4.770 3.960 0.006 0.000 0.296 156 G HA3 0.807 4.770 3.960 0.006 0.000 0.296 156 G C -3.329 171.610 174.900 0.065 0.000 1.334 156 G CA -1.654 43.498 45.100 0.087 0.000 0.934 156 G HN 0.508 nan 8.290 nan 0.000 0.476 157 P HA 0.246 nan 4.420 nan 0.000 0.276 157 P C 0.488 177.811 177.300 0.039 0.000 1.244 157 P CA -0.433 62.699 63.100 0.053 0.000 0.801 157 P CB 1.580 33.315 31.700 0.058 0.000 1.006 158 S N -2.312 113.412 115.700 0.040 0.000 2.701 158 S HA 0.007 4.481 4.470 0.006 0.000 0.242 158 S C 1.388 176.008 174.600 0.034 0.000 1.025 158 S CA 0.362 58.587 58.200 0.041 0.000 1.016 158 S CB -1.306 61.925 63.200 0.050 0.000 0.977 158 S HN 0.492 nan 8.310 nan 0.000 0.546 159 T N 1.006 115.577 114.554 0.028 0.000 2.759 159 T HA -0.054 4.299 4.350 0.006 0.000 0.269 159 T C 0.906 175.614 174.700 0.014 0.000 1.042 159 T CA 0.750 62.863 62.100 0.021 0.000 1.140 159 T CB -0.527 68.353 68.868 0.018 0.000 0.864 159 T HN 0.407 nan 8.240 nan 0.000 0.455 160 R N 1.838 122.342 120.500 0.007 0.000 2.332 160 R HA 0.306 4.650 4.340 0.006 0.000 0.306 160 R C -2.239 174.057 176.300 -0.006 0.000 1.117 160 R CA -2.090 54.008 56.100 -0.003 0.000 1.108 160 R CB 1.427 31.716 30.300 -0.019 0.000 1.126 160 R HN 0.238 nan 8.270 nan 0.000 0.548 161 P HA -0.255 nan 4.420 nan 0.000 0.217 161 P C 1.165 178.428 177.300 -0.062 0.000 1.148 161 P CA 1.168 64.309 63.100 0.068 0.000 0.828 161 P CB 0.300 32.095 31.700 0.159 0.000 0.783 162 E N -0.317 119.839 120.200 -0.074 0.000 2.268 162 E HA -0.172 4.182 4.350 0.006 0.000 0.195 162 E C 1.763 178.222 176.600 -0.234 0.000 0.995 162 E CA 0.954 57.251 56.400 -0.171 0.000 0.836 162 E CB -0.637 29.018 29.700 -0.075 0.000 0.763 162 E HN 0.140 nan 8.360 nan 0.000 0.491 163 R N 0.338 120.743 120.500 -0.158 0.000 2.115 163 R HA 0.020 4.363 4.340 0.006 0.000 0.230 163 R C 2.339 178.523 176.300 -0.194 0.000 1.111 163 R CA 0.463 56.479 56.100 -0.140 0.000 0.976 163 R CB -0.810 29.445 30.300 -0.075 0.000 0.870 163 R HN 0.231 nan 8.270 nan 0.000 0.445 164 L N 0.725 121.808 121.223 -0.233 0.000 2.131 164 L HA -0.088 4.255 4.340 0.006 0.000 0.210 164 L C 2.378 178.931 176.870 -0.528 0.000 1.092 164 L CA 1.590 56.276 54.840 -0.257 0.000 0.759 164 L CB -0.742 41.254 42.059 -0.104 0.000 0.903 164 L HN 0.085 nan 8.230 nan 0.000 0.435 165 S N -1.018 114.113 115.700 -0.949 0.000 2.383 165 S HA -0.219 4.254 4.470 0.006 0.000 0.227 165 S C 2.260 176.616 174.600 -0.406 0.000 1.026 165 S CA 1.198 58.791 58.200 -1.011 0.000 0.981 165 S CB -0.186 62.396 63.200 -1.030 0.000 0.818 165 S HN 0.432 nan 8.310 nan 0.000 0.472 166 R N 0.832 121.156 120.500 -0.294 0.000 2.081 166 R HA 0.044 4.388 4.340 0.006 0.000 0.235 166 R C 2.158 178.367 176.300 -0.151 0.000 1.131 166 R CA 1.660 57.656 56.100 -0.172 0.000 0.960 166 R CB -1.157 29.066 30.300 -0.129 0.000 0.856 166 R HN 0.466 nan 8.270 nan 0.000 0.436 167 L N 0.622 121.748 121.223 -0.162 0.000 1.994 167 L HA -0.055 4.289 4.340 0.006 0.000 0.208 167 L C 2.301 179.067 176.870 -0.173 0.000 1.071 167 L CA 2.065 56.815 54.840 -0.149 0.000 0.745 167 L CB -0.805 41.182 42.059 -0.120 0.000 0.892 167 L HN 0.171 nan 8.230 nan 0.000 0.431 168 R N 0.304 120.710 120.500 -0.156 0.000 2.105 168 R HA -0.225 4.118 4.340 0.006 0.000 0.239 168 R C 2.254 178.501 176.300 -0.089 0.000 1.135 168 R CA 1.988 58.028 56.100 -0.100 0.000 0.967 168 R CB -0.690 29.606 30.300 -0.006 0.000 0.861 168 R HN 0.686 nan 8.270 nan 0.000 0.442 169 E N -0.261 119.880 120.200 -0.100 0.000 2.058 169 E HA -0.189 4.165 4.350 0.006 0.000 0.194 169 E C 1.838 178.392 176.600 -0.076 0.000 0.997 169 E CA 1.787 58.144 56.400 -0.072 0.000 0.801 169 E CB -0.158 29.497 29.700 -0.075 0.000 0.746 169 E HN 0.489 nan 8.360 nan 0.000 0.450 170 I N 1.305 121.813 120.570 -0.103 0.000 2.353 170 I HA -0.194 3.980 4.170 0.006 0.000 0.248 170 I C 2.500 178.539 176.117 -0.130 0.000 1.119 170 I CA 0.883 62.123 61.300 -0.101 0.000 1.417 170 I CB -0.210 37.727 38.000 -0.104 0.000 1.078 170 I HN 0.310 nan 8.210 nan 0.000 0.421 171 I N -1.415 119.029 120.570 -0.211 0.000 3.419 171 I HA 0.391 4.565 4.170 0.006 0.000 0.286 171 I C 1.046 177.086 176.117 -0.128 0.000 1.268 171 I CA 0.246 61.379 61.300 -0.278 0.000 1.414 171 I CB -0.617 36.983 38.000 -0.666 0.000 1.074 171 I HN 0.206 nan 8.210 nan 0.000 0.457 172 G N 1.745 110.496 108.800 -0.082 0.000 2.795 172 G HA2 -0.203 3.760 3.960 0.006 0.000 0.664 172 G HA3 -0.203 3.760 3.960 0.006 0.000 0.664 172 G C 0.030 174.925 174.900 -0.009 0.000 1.381 172 G CA -0.026 45.056 45.100 -0.030 0.000 0.853 172 G HN 0.275 nan 8.290 nan 0.000 0.545 173 Q N -0.371 119.437 119.800 0.013 0.000 2.389 173 Q HA 0.017 4.360 4.340 0.006 0.000 0.204 173 Q C 1.814 177.841 176.000 0.045 0.000 0.944 173 Q CA 1.587 57.408 55.803 0.030 0.000 0.908 173 Q CB 0.042 28.799 28.738 0.030 0.000 1.002 173 Q HN 0.655 nan 8.270 nan 0.000 0.493 174 D N 0.498 120.926 120.400 0.046 0.000 2.234 174 D HA 0.006 4.650 4.640 0.006 0.000 0.205 174 D C 0.361 176.720 176.300 0.098 0.000 0.962 174 D CA 0.309 54.347 54.000 0.063 0.000 0.855 174 D CB 0.166 40.994 40.800 0.047 0.000 0.951 174 D HN -0.038 nan 8.370 nan 0.000 0.500 175 S N 0.242 116.004 115.700 0.103 0.000 2.576 175 S HA 0.094 4.567 4.470 0.006 0.000 0.272 175 S C -0.072 174.662 174.600 0.223 0.000 1.352 175 S CA -0.421 57.884 58.200 0.175 0.000 1.021 175 S CB 0.512 63.822 63.200 0.183 0.000 0.887 175 S HN 0.077 nan 8.310 nan 0.000 0.542 176 F N 2.440 122.439 119.950 0.081 0.000 2.410 176 F HA 0.599 5.127 4.527 0.000 0.000 0.349 176 F C -0.627 175.258 175.800 0.142 0.000 1.117 176 F CA -1.045 56.996 58.000 0.067 0.000 1.104 176 F CB 0.756 39.748 39.000 -0.013 0.000 1.122 176 F HN 0.321 nan 8.300 nan 0.000 0.483 177 L N 8.723 129.728 121.223 -0.364 0.000 2.381 177 L HA 0.622 4.966 4.340 0.006 0.000 0.274 177 L C -1.119 175.576 176.870 -0.292 0.000 0.988 177 L CA -0.702 54.045 54.840 -0.154 0.000 0.824 177 L CB 1.386 43.415 42.059 -0.050 0.000 1.263 177 L HN 0.570 nan 8.230 nan 0.000 0.410 178 I N 1.182 121.712 120.570 -0.067 0.000 2.693 178 I HA 0.914 5.088 4.170 0.006 0.000 0.303 178 I C -0.536 175.592 176.117 0.017 0.000 1.025 178 I CA -0.446 60.824 61.300 -0.050 0.000 1.086 178 I CB 2.147 40.161 38.000 0.024 0.000 1.268 178 I HN 0.640 nan 8.210 nan 0.000 0.440 179 S N 3.847 119.550 115.700 0.005 0.000 2.547 179 S HA 0.647 5.120 4.470 0.006 0.000 0.270 179 S C -2.926 171.685 174.600 0.019 0.000 1.150 179 S CA -0.996 57.219 58.200 0.025 0.000 0.850 179 S CB 2.149 65.370 63.200 0.036 0.000 1.118 179 S HN 0.554 nan 8.310 nan 0.000 0.461 180 P HA 0.429 nan 4.420 nan 0.000 0.269 180 P C -0.361 176.950 177.300 0.018 0.000 1.215 180 P CA 0.030 63.142 63.100 0.021 0.000 0.780 180 P CB 0.582 32.298 31.700 0.028 0.000 0.898 188 D N 1.218 121.629 120.400 0.019 0.000 2.434 188 D HA 0.304 4.948 4.640 0.006 0.000 0.252 188 D C -0.562 175.744 176.300 0.011 0.000 1.185 188 D CA -1.358 52.648 54.000 0.011 0.000 0.886 188 D CB 1.670 42.476 40.800 0.010 0.000 1.148 188 D HN 0.050 nan 8.370 nan 0.000 0.483 189 P HA -0.064 nan 4.420 nan 0.000 0.218 189 P C 1.368 178.659 177.300 -0.015 0.000 1.148 189 P CA 1.146 64.244 63.100 -0.004 0.000 0.822 189 P CB 0.074 31.767 31.700 -0.011 0.000 0.784 190 G N 1.204 109.993 108.800 -0.019 0.000 2.553 190 G HA2 -0.301 3.663 3.960 0.006 0.000 0.218 190 G HA3 -0.301 3.663 3.960 0.006 0.000 0.218 190 G C 1.386 176.254 174.900 -0.054 0.000 1.195 190 G CA 1.203 46.283 45.100 -0.033 0.000 0.779 190 G HN 0.441 nan 8.290 nan 0.000 0.577 191 E N -0.711 119.471 120.200 -0.030 0.000 2.318 191 E HA 0.020 4.374 4.350 0.006 0.000 0.193 191 E C 2.232 178.826 176.600 -0.011 0.000 0.998 191 E CA 1.019 57.394 56.400 -0.043 0.000 0.859 191 E CB -0.485 29.236 29.700 0.035 0.000 0.812 191 E HN 0.290 nan 8.360 nan 0.000 0.492 192 T N 2.212 116.791 114.554 0.041 0.000 2.746 192 T HA -0.077 4.277 4.350 0.006 0.000 0.267 192 T C 1.792 176.504 174.700 0.020 0.000 1.039 192 T CA 0.964 63.119 62.100 0.090 0.000 1.142 192 T CB -0.179 68.723 68.868 0.058 0.000 0.866 192 T HN 0.133 nan 8.240 nan 0.000 0.444 193 L N 0.569 121.761 121.223 -0.052 0.000 2.551 193 L HA 0.059 4.403 4.340 0.006 0.000 0.228 193 L C 2.528 179.289 176.870 -0.181 0.000 1.153 193 L CA 0.590 55.380 54.840 -0.083 0.000 0.851 193 L CB -0.348 41.674 42.059 -0.061 0.000 0.959 193 L HN 0.180 nan 8.230 nan 0.000 0.451 194 R N -0.778 119.503 120.500 -0.366 0.000 2.189 194 R HA -0.066 4.277 4.340 0.006 0.000 0.223 194 R C 1.373 177.228 176.300 -0.742 0.000 1.092 194 R CA 1.265 56.963 56.100 -0.671 0.000 0.989 194 R CB -0.015 29.634 30.300 -1.086 0.000 0.876 194 R HN 0.340 nan 8.270 nan 0.000 0.457 195 F N -0.723 119.210 119.950 -0.027 0.000 2.640 195 F HA 0.357 4.889 4.527 0.008 0.000 0.285 195 F C 0.959 176.727 175.800 -0.053 0.000 1.031 195 F CA -0.643 57.335 58.000 -0.036 0.000 1.240 195 F CB 0.149 39.129 39.000 -0.034 0.000 1.011 195 F HN -0.156 nan 8.300 nan 0.000 0.656 196 A N 0.756 123.635 122.820 0.098 0.000 2.327 196 A HA 0.240 4.564 4.320 0.006 0.000 0.283 196 A C 0.600 178.140 177.584 -0.073 0.000 1.127 196 A CA -0.365 51.668 52.037 -0.007 0.000 0.810 196 A CB 0.195 19.193 19.000 -0.003 0.000 1.066 196 A HN 0.255 nan 8.150 nan 0.000 0.492 197 D N 0.594 120.883 120.400 -0.186 0.000 2.234 197 D HA 0.198 4.842 4.640 0.006 0.000 0.205 197 D C 0.677 176.916 176.300 -0.102 0.000 0.962 197 D CA 1.778 55.676 54.000 -0.169 0.000 0.855 197 D CB 0.274 40.869 40.800 -0.342 0.000 0.951 197 D HN 0.674 nan 8.370 nan 0.000 0.500 198 A N 0.523 123.254 122.820 -0.148 0.000 2.572 198 A HA 0.598 4.922 4.320 0.006 0.000 0.295 198 A C -0.798 176.769 177.584 -0.028 0.000 1.072 198 A CA -0.816 51.204 52.037 -0.028 0.000 0.691 198 A CB 1.314 20.356 19.000 0.070 0.000 1.291 198 A HN 0.108 nan 8.150 nan 0.000 0.404 199 I N -0.978 119.593 120.570 0.001 0.000 2.607 199 I HA 0.762 4.935 4.170 0.006 0.000 0.305 199 I C -0.905 175.218 176.117 0.009 0.000 0.995 199 I CA -0.947 60.354 61.300 0.002 0.000 1.148 199 I CB 1.649 39.650 38.000 0.003 0.000 1.323 199 I HN 0.462 nan 8.210 nan 0.000 0.461 200 I N 5.242 125.815 120.570 0.006 0.000 2.339 200 I HA 0.449 4.623 4.170 0.006 0.000 0.290 200 I C -0.616 175.508 176.117 0.011 0.000 0.994 200 I CA -0.800 60.504 61.300 0.006 0.000 1.191 200 I CB 1.748 39.746 38.000 -0.003 0.000 1.343 200 I HN 0.337 nan 8.210 nan 0.000 0.458 201 V N 5.497 125.421 119.914 0.017 0.000 2.540 201 V HA 0.650 4.773 4.120 0.006 0.000 0.302 201 V C 0.518 176.634 176.094 0.037 0.000 1.035 201 V CA -0.242 62.064 62.300 0.010 0.000 0.873 201 V CB 1.513 33.333 31.823 -0.006 0.000 0.992 201 V HN 0.956 nan 8.190 nan 0.000 0.428 202 G N 2.755 111.564 108.800 0.016 0.000 2.560 202 G HA2 0.149 4.113 3.960 0.006 0.000 0.212 202 G HA3 0.149 4.113 3.960 0.006 0.000 0.212 202 G C 1.027 175.686 174.900 -0.401 0.000 2.038 202 G CA -0.173 44.971 45.100 0.072 0.000 0.728 202 G HN 0.509 nan 8.290 nan 0.000 0.784 203 R N 0.586 120.677 120.500 -0.682 0.000 2.117 203 R HA -0.083 4.261 4.340 0.006 0.000 0.243 203 R C 2.857 178.834 176.300 -0.539 0.000 1.143 203 R CA 1.611 57.105 56.100 -1.011 0.000 0.968 203 R CB -0.379 29.625 30.300 -0.492 0.000 0.863 203 R HN 0.332 nan 8.270 nan 0.000 0.444 204 S N 0.582 116.106 115.700 -0.294 0.000 2.402 204 S HA -0.146 4.328 4.470 0.006 0.000 0.233 204 S C 1.849 176.358 174.600 -0.152 0.000 1.030 204 S CA 1.194 59.291 58.200 -0.173 0.000 1.003 204 S CB -0.107 63.026 63.200 -0.112 0.000 0.813 204 S HN 0.284 nan 8.310 nan 0.000 0.477 205 I N -0.128 120.344 120.570 -0.162 0.000 2.685 205 I HA -0.023 4.151 4.170 0.006 0.000 0.251 205 I C 2.184 178.286 176.117 -0.026 0.000 1.102 205 I CA 0.646 61.904 61.300 -0.070 0.000 1.442 205 I CB -0.285 37.710 38.000 -0.008 0.000 1.194 205 I HN 0.376 nan 8.210 nan 0.000 0.448 206 Y N 0.595 120.897 120.300 0.004 0.000 2.561 206 Y HA 0.202 4.755 4.550 0.005 0.000 0.291 206 Y C 1.665 177.573 175.900 0.013 0.000 1.141 206 Y CA 0.584 58.692 58.100 0.012 0.000 1.303 206 Y CB -0.831 37.642 38.460 0.022 0.000 1.015 206 Y HN 0.024 nan 8.280 nan 0.000 0.547 207 L N 0.667 121.842 121.223 -0.080 0.000 2.640 207 L HA 0.462 4.806 4.340 0.006 0.000 0.230 207 L C 1.212 178.073 176.870 -0.014 0.000 1.123 207 L CA -0.206 54.632 54.840 -0.003 0.000 0.900 207 L CB -0.284 41.728 42.059 -0.077 0.000 1.146 207 L HN 0.257 nan 8.230 nan 0.000 0.484 208 A N 0.206 123.009 122.820 -0.028 0.000 2.445 208 A HA 0.022 4.346 4.320 0.006 0.000 0.242 208 A C 0.820 178.406 177.584 0.003 0.000 1.075 208 A CA -0.238 51.786 52.037 -0.022 0.000 0.777 208 A CB 0.238 19.220 19.000 -0.032 0.000 1.013 208 A HN 0.195 nan 8.150 nan 0.000 0.493 209 D N 0.347 120.747 120.400 -0.000 0.000 2.178 209 D HA -0.099 4.545 4.640 0.006 0.000 0.201 209 D C 0.235 176.542 176.300 0.011 0.000 0.980 209 D CA 1.551 55.556 54.000 0.008 0.000 0.842 209 D CB 0.080 40.882 40.800 0.004 0.000 0.948 209 D HN 0.518 nan 8.370 nan 0.000 0.472 210 N N -0.214 118.488 118.700 0.005 0.000 2.804 210 N HA 0.150 4.894 4.740 0.006 0.000 0.251 210 N C -2.210 173.303 175.510 0.004 0.000 1.250 210 N CA -1.891 51.164 53.050 0.008 0.000 0.820 210 N CB 1.619 40.108 38.487 0.003 0.000 1.156 210 N HN -0.271 nan 8.380 nan 0.000 0.512 211 P HA -0.106 nan 4.420 nan 0.000 0.216 211 P C 1.042 178.351 177.300 0.014 0.000 1.150 211 P CA 1.259 64.370 63.100 0.019 0.000 0.843 211 P CB 0.334 32.060 31.700 0.045 0.000 0.787 212 A N 0.076 122.924 122.820 0.047 0.000 1.883 212 A HA -0.172 4.152 4.320 0.006 0.000 0.217 212 A C 2.352 179.906 177.584 -0.051 0.000 1.186 212 A CA 2.364 54.461 52.037 0.100 0.000 0.624 212 A CB -1.628 17.471 19.000 0.165 0.000 0.822 212 A HN 0.212 nan 8.150 nan 0.000 0.444 213 A N -0.363 122.430 122.820 -0.045 0.000 1.930 213 A HA 0.198 4.522 4.320 0.006 0.000 0.217 213 A C 2.494 179.995 177.584 -0.140 0.000 1.175 213 A CA 2.007 53.988 52.037 -0.093 0.000 0.627 213 A CB -0.964 18.010 19.000 -0.043 0.000 0.815 213 A HN 1.052 nan 8.150 nan 0.000 0.443 214 A N 0.000 122.758 122.820 -0.104 0.000 1.877 214 A HA 0.146 4.470 4.320 0.006 0.000 0.216 214 A C 2.527 180.022 177.584 -0.149 0.000 1.186 214 A CA 2.168 54.143 52.037 -0.103 0.000 0.620 214 A CB -1.082 17.877 19.000 -0.069 0.000 0.822 214 A HN 1.041 nan 8.150 nan 0.000 0.443 215 A N -0.134 122.578 122.820 -0.181 0.000 1.877 215 A HA 0.142 4.466 4.320 0.006 0.000 0.216 215 A C 2.536 179.850 177.584 -0.450 0.000 1.186 215 A CA 2.248 54.145 52.037 -0.233 0.000 0.620 215 A CB -1.124 17.797 19.000 -0.131 0.000 0.822 215 A HN 1.111 nan 8.150 nan 0.000 0.443 216 A N -0.504 121.849 122.820 -0.778 0.000 1.908 216 A HA 0.072 4.396 4.320 0.006 0.000 0.218 216 A C 2.426 179.818 177.584 -0.320 0.000 1.181 216 A CA 2.081 53.646 52.037 -0.786 0.000 0.627 216 A CB -1.430 17.156 19.000 -0.690 0.000 0.818 216 A HN 0.763 nan 8.150 nan 0.000 0.445 217 G N -0.671 107.993 108.800 -0.226 0.000 2.418 217 G HA2 0.022 3.986 3.960 0.006 0.000 0.217 217 G HA3 0.022 3.986 3.960 0.006 0.000 0.217 217 G C 1.755 176.592 174.900 -0.104 0.000 1.158 217 G CA 1.446 46.468 45.100 -0.129 0.000 0.771 217 G HN 0.809 nan 8.290 nan 0.000 0.545 218 A N 0.854 123.607 122.820 -0.113 0.000 1.883 218 A HA 0.010 4.334 4.320 0.006 0.000 0.217 218 A C 2.398 179.946 177.584 -0.059 0.000 1.186 218 A CA 1.355 53.346 52.037 -0.075 0.000 0.624 218 A CB -0.387 18.572 19.000 -0.068 0.000 0.822 218 A HN 0.377 nan 8.150 nan 0.000 0.444 219 I N -0.366 120.160 120.570 -0.073 0.000 2.286 219 I HA -0.200 3.973 4.170 0.006 0.000 0.248 219 I C 2.370 178.474 176.117 -0.022 0.000 1.115 219 I CA 1.088 62.370 61.300 -0.031 0.000 1.392 219 I CB -0.344 37.651 38.000 -0.007 0.000 1.065 219 I HN 0.319 nan 8.210 nan 0.000 0.418 220 E N 0.671 120.846 120.200 -0.041 0.000 2.077 220 E HA -0.146 4.208 4.350 0.006 0.000 0.193 220 E C 2.363 178.949 176.600 -0.023 0.000 0.989 220 E CA 1.280 57.664 56.400 -0.027 0.000 0.800 220 E CB -0.359 29.319 29.700 -0.036 0.000 0.746 220 E HN 0.369 nan 8.360 nan 0.000 0.452 221 S N 1.260 116.941 115.700 -0.031 0.000 2.370 221 S HA -0.099 4.375 4.470 0.006 0.000 0.226 221 S C 2.091 176.679 174.600 -0.021 0.000 1.033 221 S CA 0.766 58.950 58.200 -0.026 0.000 1.011 221 S CB -0.304 62.878 63.200 -0.031 0.000 0.852 221 S HN 0.230 nan 8.310 nan 0.000 0.457 222 I N 1.035 121.594 120.570 -0.018 0.000 2.800 222 I HA -0.152 4.022 4.170 0.006 0.000 0.266 222 I C 0.751 176.862 176.117 -0.010 0.000 1.249 222 I CA 0.636 61.929 61.300 -0.012 0.000 1.458 222 I CB -0.469 37.528 38.000 -0.004 0.000 1.093 222 I HN 0.274 nan 8.210 nan 0.000 0.466 223 K N 0.000 120.394 120.400 -0.009 0.000 2.780 223 K HA 0.000 4.324 4.320 0.006 0.000 0.191 223 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 223 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543