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 2hxi_1_A DATA FIRST_RESID 6 DATA SEQUENCE RWSTEQILDA AAELLLAGDA ETFSVRKLAA SLGTDSSSLY RHFRNKTELL DATA SEQUENCE RAVADRILLS AXDGYRPEGD WKQRLTAVAL RLRESFGQQP QLAAVWGRHG DATA SEQUENCE SGGTGSRLXX EEVLQALRAS GLPDDEIPAR YHRLVILISS LITAEGGXXX DATA SEQUENCE XXXXXXXXXX XXFRVAVLGA DPERFPALSH FAREIRPLGA DRGAAFEEIL DATA SEQUENCE AAHLAHLEAA AP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.147 176.300 -0.255 0.000 0.893 6 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 6 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 7 W N 1.596 122.926 121.300 0.050 0.000 2.184 7 W HA 0.280 4.943 4.660 0.004 0.000 0.338 7 W C 1.312 177.885 176.519 0.090 0.000 1.257 7 W CA -0.076 57.297 57.345 0.046 0.000 1.243 7 W CB 0.585 30.053 29.460 0.013 0.000 1.122 7 W HN 0.241 nan 8.180 nan 0.000 0.585 8 S N -0.076 115.821 115.700 0.329 0.000 2.632 8 S HA 0.219 4.691 4.470 0.003 0.000 0.267 8 S C 0.928 175.640 174.600 0.187 0.000 1.276 8 S CA -0.224 58.132 58.200 0.260 0.000 0.998 8 S CB 1.208 64.513 63.200 0.176 0.000 0.953 8 S HN 0.517 nan 8.310 nan 0.000 0.547 9 T N 1.164 115.841 114.554 0.205 0.000 2.624 9 T HA -0.215 4.137 4.350 0.003 0.000 0.268 9 T C 1.654 176.433 174.700 0.132 0.000 1.041 9 T CA 2.137 64.299 62.100 0.104 0.000 1.159 9 T CB -0.765 68.152 68.868 0.083 0.000 0.863 9 T HN 0.884 nan 8.240 nan 0.000 0.434 10 E N 0.804 121.072 120.200 0.113 0.000 2.058 10 E HA -0.232 4.120 4.350 0.003 0.000 0.194 10 E C 2.334 178.978 176.600 0.074 0.000 0.997 10 E CA 1.391 57.845 56.400 0.091 0.000 0.801 10 E CB -0.124 29.621 29.700 0.075 0.000 0.746 10 E HN 0.560 nan 8.360 nan 0.000 0.450 11 Q N 0.051 119.908 119.800 0.095 0.000 2.061 11 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 11 Q C 2.372 178.339 176.000 -0.055 0.000 0.984 11 Q CA 1.808 57.650 55.803 0.064 0.000 0.846 11 Q CB -0.143 28.737 28.738 0.238 0.000 0.902 11 Q HN 0.432 nan 8.270 nan 0.000 0.421 12 I N 0.436 120.996 120.570 -0.016 0.000 2.179 12 I HA -0.314 3.858 4.170 0.003 0.000 0.242 12 I C 2.118 178.215 176.117 -0.034 0.000 1.088 12 I CA 1.194 62.456 61.300 -0.063 0.000 1.357 12 I CB -0.241 37.780 38.000 0.035 0.000 1.051 12 I HN 0.207 nan 8.210 nan 0.000 0.409 13 L N -0.029 121.220 121.223 0.045 0.000 2.093 13 L HA -0.194 4.148 4.340 0.003 0.000 0.208 13 L C 2.076 178.922 176.870 -0.040 0.000 1.085 13 L CA 1.015 55.857 54.840 0.003 0.000 0.755 13 L CB -0.721 41.374 42.059 0.060 0.000 0.904 13 L HN 0.238 nan 8.230 nan 0.000 0.435 14 D N 0.492 120.873 120.400 -0.032 0.000 2.144 14 D HA -0.151 4.491 4.640 0.003 0.000 0.199 14 D C 2.256 178.510 176.300 -0.077 0.000 0.984 14 D CA 1.461 55.432 54.000 -0.049 0.000 0.834 14 D CB -0.008 40.773 40.800 -0.033 0.000 0.955 14 D HN 0.294 nan 8.370 nan 0.000 0.465 15 A N 0.959 123.710 122.820 -0.115 0.000 1.902 15 A HA -0.060 4.262 4.320 0.003 0.000 0.217 15 A C 2.309 179.852 177.584 -0.069 0.000 1.181 15 A CA 2.201 54.151 52.037 -0.144 0.000 0.623 15 A CB -0.702 18.136 19.000 -0.271 0.000 0.818 15 A HN 0.237 nan 8.150 nan 0.000 0.443 16 A N -0.234 122.563 122.820 -0.038 0.000 1.930 16 A HA 0.195 4.517 4.320 0.003 0.000 0.217 16 A C 2.475 180.030 177.584 -0.049 0.000 1.175 16 A CA 1.945 54.004 52.037 0.037 0.000 0.627 16 A CB -0.923 18.051 19.000 -0.043 0.000 0.815 16 A HN 1.036 nan 8.150 nan 0.000 0.443 17 A N 0.003 122.768 122.820 -0.093 0.000 1.933 17 A HA -0.161 4.161 4.320 0.003 0.000 0.218 17 A C 1.896 179.438 177.584 -0.070 0.000 1.175 17 A CA 1.550 53.525 52.037 -0.104 0.000 0.628 17 A CB -0.501 18.440 19.000 -0.098 0.000 0.814 17 A HN 0.645 nan 8.150 nan 0.000 0.444 18 E N 0.012 120.180 120.200 -0.053 0.000 2.077 18 E HA -0.158 4.194 4.350 0.003 0.000 0.193 18 E C 1.928 178.516 176.600 -0.020 0.000 0.989 18 E CA 1.143 57.518 56.400 -0.041 0.000 0.800 18 E CB -0.346 29.326 29.700 -0.047 0.000 0.746 18 E HN 0.617 nan 8.360 nan 0.000 0.452 19 L N 0.720 121.949 121.223 0.009 0.000 2.083 19 L HA -0.188 4.154 4.340 0.003 0.000 0.209 19 L C 2.478 179.383 176.870 0.058 0.000 1.083 19 L CA 0.862 55.735 54.840 0.055 0.000 0.752 19 L CB -0.379 41.768 42.059 0.146 0.000 0.899 19 L HN 0.188 nan 8.230 nan 0.000 0.433 20 L N -0.699 120.535 121.223 0.019 0.000 2.093 20 L HA -0.115 4.227 4.340 0.003 0.000 0.208 20 L C 0.745 177.587 176.870 -0.046 0.000 1.085 20 L CA 0.263 55.084 54.840 -0.031 0.000 0.755 20 L CB -0.219 41.763 42.059 -0.129 0.000 0.904 20 L HN 0.132 nan 8.230 nan 0.000 0.435 21 L N 0.314 121.508 121.223 -0.049 0.000 2.416 21 L HA 0.256 4.598 4.340 0.003 0.000 0.272 21 L C 0.377 177.226 176.870 -0.034 0.000 1.161 21 L CA 0.501 55.310 54.840 -0.052 0.000 0.845 21 L CB 0.732 42.760 42.059 -0.052 0.000 1.119 21 L HN -0.024 nan 8.230 nan 0.000 0.464 22 A N 2.004 124.803 122.820 -0.035 0.000 2.330 22 A HA 0.776 5.098 4.320 0.003 0.000 0.329 22 A C 0.280 177.852 177.584 -0.020 0.000 1.135 22 A CA -0.168 51.853 52.037 -0.028 0.000 0.817 22 A CB 1.012 19.990 19.000 -0.036 0.000 1.269 22 A HN 1.152 nan 8.150 nan 0.000 0.469 23 G N 1.247 110.038 108.800 -0.015 0.000 2.883 23 G HA2 -0.141 3.821 3.960 0.003 0.000 0.219 23 G HA3 -0.141 3.821 3.960 0.003 0.000 0.219 23 G C 0.080 174.974 174.900 -0.010 0.000 0.908 23 G CA 0.809 45.903 45.100 -0.011 0.000 0.978 23 G HN 1.318 nan 8.290 nan 0.000 0.365 24 D N 2.341 122.736 120.400 -0.008 0.000 2.117 24 D HA 0.241 4.883 4.640 0.003 0.000 0.198 24 D C 1.848 178.147 176.300 -0.002 0.000 0.982 24 D CA 1.893 55.890 54.000 -0.005 0.000 0.828 24 D CB -0.229 40.568 40.800 -0.004 0.000 0.967 24 D HN 2.132 nan 8.370 nan 0.000 0.464 25 A N 0.442 123.261 122.820 -0.000 0.000 1.900 25 A HA -0.268 4.054 4.320 0.003 0.000 0.251 25 A C 0.303 177.898 177.584 0.017 0.000 1.334 25 A CA 1.047 53.089 52.037 0.009 0.000 0.728 25 A CB -2.130 16.870 19.000 -0.001 0.000 1.197 25 A HN 0.637 nan 8.150 nan 0.000 0.278 26 E N 1.082 121.293 120.200 0.018 0.000 2.428 26 E HA 0.286 4.638 4.350 0.003 0.000 0.257 26 E C 0.644 177.270 176.600 0.044 0.000 1.197 26 E CA 0.442 56.853 56.400 0.019 0.000 0.974 26 E CB 0.377 30.078 29.700 0.002 0.000 0.976 26 E HN 0.638 nan 8.360 nan 0.000 0.463 27 T N 2.788 117.367 114.554 0.042 0.000 2.867 27 T HA -0.020 4.332 4.350 0.003 0.000 0.297 27 T C -0.290 174.465 174.700 0.092 0.000 0.989 27 T CA 0.073 62.218 62.100 0.074 0.000 1.159 27 T CB -0.236 68.663 68.868 0.052 0.000 0.928 27 T HN 0.311 nan 8.240 nan 0.000 0.538 28 F N 4.331 124.280 119.950 -0.002 0.000 2.602 28 F HA 0.328 4.857 4.527 0.004 0.000 0.367 28 F C 0.612 176.411 175.800 -0.003 0.000 1.126 28 F CA -0.055 57.938 58.000 -0.011 0.000 1.321 28 F CB 0.375 39.368 39.000 -0.012 0.000 1.094 28 F HN 0.472 nan 8.300 nan 0.000 0.594 29 S N 4.680 119.813 115.700 -0.944 0.000 2.540 29 S HA 0.443 4.915 4.470 0.003 0.000 0.275 29 S C 0.003 174.010 174.600 -0.988 0.000 1.123 29 S CA -0.630 57.117 58.200 -0.755 0.000 0.907 29 S CB 1.376 64.392 63.200 -0.306 0.000 1.081 29 S HN 0.537 nan 8.310 nan 0.000 0.476 30 V N 3.839 123.408 119.914 -0.575 0.000 2.407 30 V HA -0.150 3.972 4.120 0.003 0.000 0.248 30 V C 2.816 178.762 176.094 -0.247 0.000 1.055 30 V CA 2.055 64.174 62.300 -0.302 0.000 1.049 30 V CB -0.925 30.924 31.823 0.044 0.000 0.662 30 V HN 0.878 nan 8.190 nan 0.000 0.455 31 R N 0.019 120.404 120.500 -0.192 0.000 2.081 31 R HA -0.149 4.193 4.340 0.003 0.000 0.235 31 R C 2.420 178.626 176.300 -0.157 0.000 1.131 31 R CA 1.398 57.411 56.100 -0.144 0.000 0.960 31 R CB -0.319 29.926 30.300 -0.091 0.000 0.856 31 R HN 0.523 nan 8.270 nan 0.000 0.436 32 K N 0.540 120.819 120.400 -0.202 0.000 2.026 32 K HA -0.159 4.163 4.320 0.003 0.000 0.208 32 K C 2.128 178.621 176.600 -0.178 0.000 1.048 32 K CA 1.064 57.244 56.287 -0.179 0.000 0.929 32 K CB -0.336 32.052 32.500 -0.187 0.000 0.713 32 K HN 0.039 nan 8.250 nan 0.000 0.439 33 L N 1.434 122.508 121.223 -0.249 0.000 2.012 33 L HA -0.194 4.148 4.340 0.003 0.000 0.210 33 L C 2.298 179.085 176.870 -0.138 0.000 1.073 33 L CA 1.977 56.713 54.840 -0.173 0.000 0.748 33 L CB -0.687 41.286 42.059 -0.143 0.000 0.891 33 L HN 0.158 nan 8.230 nan 0.000 0.431 34 A N -0.622 122.117 122.820 -0.135 0.000 1.902 34 A HA -0.122 4.200 4.320 0.003 0.000 0.217 34 A C 2.448 179.998 177.584 -0.057 0.000 1.181 34 A CA 1.909 53.890 52.037 -0.094 0.000 0.623 34 A CB -1.197 17.734 19.000 -0.115 0.000 0.818 34 A HN 0.607 nan 8.150 nan 0.000 0.443 35 A N -0.877 121.903 122.820 -0.067 0.000 1.902 35 A HA -0.105 4.217 4.320 0.003 0.000 0.217 35 A C 2.490 180.058 177.584 -0.027 0.000 1.181 35 A CA 2.162 54.176 52.037 -0.039 0.000 0.623 35 A CB -0.960 18.011 19.000 -0.048 0.000 0.818 35 A HN 0.580 nan 8.150 nan 0.000 0.443 36 S N -0.636 115.029 115.700 -0.057 0.000 2.382 36 S HA -0.014 4.458 4.470 0.003 0.000 0.228 36 S C 1.597 176.165 174.600 -0.054 0.000 1.027 36 S CA 1.139 59.303 58.200 -0.059 0.000 0.991 36 S CB -0.398 62.748 63.200 -0.089 0.000 0.823 36 S HN 0.474 nan 8.310 nan 0.000 0.469 37 L N 1.041 122.216 121.223 -0.081 0.000 2.627 37 L HA 0.224 4.566 4.340 0.003 0.000 0.233 37 L C 1.514 178.551 176.870 0.277 0.000 1.144 37 L CA 0.322 55.124 54.840 -0.064 0.000 0.892 37 L CB -0.667 41.212 42.059 -0.299 0.000 1.039 37 L HN 0.532 nan 8.230 nan 0.000 0.442 38 G N 0.701 109.596 108.800 0.158 0.000 2.305 38 G HA2 -0.314 3.648 3.960 0.003 0.000 0.287 38 G HA3 -0.314 3.648 3.960 0.003 0.000 0.287 38 G C 0.283 175.274 174.900 0.151 0.000 1.036 38 G CA 0.837 46.028 45.100 0.152 0.000 0.887 38 G HN 0.376 nan 8.290 nan 0.000 0.505 39 T N -1.143 113.486 114.554 0.124 0.000 2.598 39 T HA 0.649 5.001 4.350 0.003 0.000 0.254 39 T C -0.726 173.990 174.700 0.026 0.000 0.889 39 T CA 0.499 62.657 62.100 0.097 0.000 1.091 39 T CB 1.250 70.216 68.868 0.164 0.000 1.437 39 T HN 0.662 nan 8.240 nan 0.000 0.542 40 D N -1.032 119.366 120.400 -0.002 0.000 2.645 40 D HA 0.484 5.126 4.640 0.003 0.000 0.228 40 D C 1.115 177.331 176.300 -0.140 0.000 1.148 40 D CA -0.167 53.800 54.000 -0.056 0.000 0.860 40 D CB 1.487 42.265 40.800 -0.036 0.000 1.548 40 D HN 0.394 nan 8.370 nan 0.000 0.460 41 S N 1.152 116.717 115.700 -0.225 0.000 2.359 41 S HA -0.250 4.222 4.470 0.003 0.000 0.224 41 S C 1.712 175.842 174.600 -0.783 0.000 1.035 41 S CA 1.391 59.291 58.200 -0.500 0.000 1.018 41 S CB -0.925 62.039 63.200 -0.392 0.000 0.876 41 S HN 0.423 nan 8.310 nan 0.000 0.448 42 S N 1.846 117.316 115.700 -0.384 0.000 2.382 42 S HA -0.036 4.436 4.470 0.003 0.000 0.228 42 S C 2.217 176.781 174.600 -0.060 0.000 1.027 42 S CA 1.198 59.301 58.200 -0.162 0.000 0.991 42 S CB -0.610 62.603 63.200 0.022 0.000 0.823 42 S HN 0.633 nan 8.310 nan 0.000 0.469 43 S N 1.762 117.432 115.700 -0.051 0.000 2.368 43 S HA 0.030 4.502 4.470 0.003 0.000 0.225 43 S C 1.803 176.469 174.600 0.110 0.000 1.030 43 S CA 0.919 59.147 58.200 0.047 0.000 0.999 43 S CB -0.442 62.792 63.200 0.057 0.000 0.844 43 S HN 0.389 nan 8.310 nan 0.000 0.459 44 L N 0.021 121.255 121.223 0.019 0.000 2.042 44 L HA -0.160 4.182 4.340 0.003 0.000 0.210 44 L C 2.346 179.415 176.870 0.332 0.000 1.076 44 L CA 1.354 56.277 54.840 0.138 0.000 0.749 44 L CB -0.828 41.219 42.059 -0.020 0.000 0.893 44 L HN 0.320 nan 8.230 nan 0.000 0.432 45 Y N 0.325 120.747 120.300 0.203 0.000 2.145 45 Y HA -0.197 4.355 4.550 0.003 0.000 0.286 45 Y C 2.790 178.824 175.900 0.223 0.000 1.145 45 Y CA 0.829 59.045 58.100 0.194 0.000 1.148 45 Y CB -0.917 37.611 38.460 0.114 0.000 0.981 45 Y HN 0.068 nan 8.280 nan 0.000 0.507 46 R N -0.887 119.811 120.500 0.330 0.000 2.091 46 R HA -0.217 4.125 4.340 0.003 0.000 0.238 46 R C 2.083 178.502 176.300 0.198 0.000 1.136 46 R CA 1.690 57.918 56.100 0.213 0.000 0.959 46 R CB -0.739 29.646 30.300 0.141 0.000 0.856 46 R HN 0.506 nan 8.270 nan 0.000 0.437 47 H N -0.637 118.524 119.070 0.151 0.000 2.353 47 H HA -0.137 4.421 4.556 0.003 0.000 0.298 47 H C 0.898 176.179 175.328 -0.079 0.000 1.103 47 H CA 1.740 57.815 56.048 0.045 0.000 1.293 47 H CB 0.070 29.892 29.762 0.099 0.000 1.372 47 H HN 0.117 nan 8.280 nan 0.000 0.501 48 F N -0.242 119.884 119.950 0.294 0.000 2.660 48 F HA 0.257 4.786 4.527 0.003 0.000 0.302 48 F C 1.297 177.176 175.800 0.131 0.000 1.103 48 F CA 0.017 58.148 58.000 0.218 0.000 1.340 48 F CB 0.405 39.527 39.000 0.203 0.000 1.048 48 F HN 0.093 nan 8.300 nan 0.000 0.551 49 R N -0.258 120.369 120.500 0.212 0.000 1.234 49 R HA -0.265 4.077 4.340 0.003 0.000 0.032 49 R C -0.296 176.090 176.300 0.143 0.000 0.957 49 R CA 1.710 57.893 56.100 0.137 0.000 1.983 49 R CB -1.629 28.731 30.300 0.100 0.000 0.180 49 R HN 0.542 nan 8.270 nan 0.000 0.729 50 N N -0.071 118.717 118.700 0.147 0.000 2.610 50 N HA 0.267 5.009 4.740 0.003 0.000 0.264 50 N C -0.095 175.420 175.510 0.008 0.000 1.348 50 N CA -0.442 52.645 53.050 0.061 0.000 0.819 50 N CB 1.278 39.762 38.487 -0.005 0.000 1.521 50 N HN 0.105 nan 8.380 nan 0.000 0.497 51 K N -0.488 119.762 120.400 -0.249 0.000 2.074 51 K HA -0.155 4.167 4.320 0.003 0.000 0.209 51 K C 0.891 177.380 176.600 -0.184 0.000 1.048 51 K CA 2.273 58.262 56.287 -0.496 0.000 0.926 51 K CB -0.520 31.439 32.500 -0.902 0.000 0.713 51 K HN 0.671 nan 8.250 nan 0.000 0.444 52 T N 1.366 115.828 114.554 -0.154 0.000 2.746 52 T HA -0.104 4.248 4.350 0.003 0.000 0.267 52 T C 1.514 176.177 174.700 -0.062 0.000 1.039 52 T CA 1.257 63.280 62.100 -0.128 0.000 1.142 52 T CB -0.142 68.578 68.868 -0.247 0.000 0.866 52 T HN 0.293 nan 8.240 nan 0.000 0.444 53 E N 0.777 120.974 120.200 -0.004 0.000 2.150 53 E HA -0.026 4.326 4.350 0.003 0.000 0.193 53 E C 2.189 178.835 176.600 0.078 0.000 0.985 53 E CA 0.490 56.936 56.400 0.077 0.000 0.814 53 E CB -0.393 29.399 29.700 0.154 0.000 0.752 53 E HN 0.327 nan 8.360 nan 0.000 0.466 54 L N 0.731 121.960 121.223 0.010 0.000 2.027 54 L HA -0.112 4.230 4.340 0.003 0.000 0.206 54 L C 2.170 178.919 176.870 -0.201 0.000 1.074 54 L CA 1.467 56.103 54.840 -0.339 0.000 0.745 54 L CB -0.646 41.258 42.059 -0.258 0.000 0.898 54 L HN 0.048 nan 8.230 nan 0.000 0.433 55 L N -0.762 120.431 121.223 -0.049 0.000 2.093 55 L HA -0.171 4.171 4.340 0.003 0.000 0.208 55 L C 2.772 179.642 176.870 0.001 0.000 1.085 55 L CA 1.238 56.081 54.840 0.006 0.000 0.755 55 L CB -0.496 41.606 42.059 0.072 0.000 0.904 55 L HN 0.251 nan 8.230 nan 0.000 0.435 56 R N -0.017 120.501 120.500 0.030 0.000 2.096 56 R HA -0.137 4.205 4.340 0.003 0.000 0.235 56 R C 2.412 178.734 176.300 0.037 0.000 1.127 56 R CA 1.319 57.466 56.100 0.077 0.000 0.968 56 R CB -0.491 29.868 30.300 0.099 0.000 0.861 56 R HN 0.350 nan 8.270 nan 0.000 0.440 57 A N 0.665 123.481 122.820 -0.008 0.000 1.930 57 A HA -0.074 4.249 4.320 0.003 0.000 0.217 57 A C 2.339 179.865 177.584 -0.097 0.000 1.175 57 A CA 1.103 53.136 52.037 -0.007 0.000 0.627 57 A CB -0.333 18.682 19.000 0.025 0.000 0.815 57 A HN 0.102 nan 8.150 nan 0.000 0.443 58 V N -0.083 119.717 119.914 -0.190 0.000 2.307 58 V HA -0.229 3.893 4.120 0.003 0.000 0.245 58 V C 3.055 178.998 176.094 -0.252 0.000 1.045 58 V CA 1.840 63.954 62.300 -0.311 0.000 1.024 58 V CB -1.240 30.245 31.823 -0.562 0.000 0.651 58 V HN 0.594 nan 8.190 nan 0.000 0.449 59 A N -0.001 122.743 122.820 -0.127 0.000 1.940 59 A HA -0.335 3.987 4.320 0.003 0.000 0.219 59 A C 2.019 179.550 177.584 -0.088 0.000 1.176 59 A CA 2.329 54.354 52.037 -0.020 0.000 0.631 59 A CB -0.763 18.346 19.000 0.182 0.000 0.814 59 A HN 0.618 nan 8.150 nan 0.000 0.446 60 D N -1.101 119.265 120.400 -0.056 0.000 2.144 60 D HA -0.148 4.494 4.640 0.003 0.000 0.199 60 D C 2.153 178.374 176.300 -0.131 0.000 0.984 60 D CA 0.964 54.925 54.000 -0.066 0.000 0.834 60 D CB 0.042 40.840 40.800 -0.004 0.000 0.955 60 D HN 0.169 nan 8.370 nan 0.000 0.465 61 R N 0.154 120.564 120.500 -0.151 0.000 2.127 61 R HA -0.090 4.252 4.340 0.003 0.000 0.238 61 R C 2.346 178.498 176.300 -0.246 0.000 1.134 61 R CA 0.615 56.611 56.100 -0.173 0.000 0.975 61 R CB -0.681 29.514 30.300 -0.175 0.000 0.865 61 R HN 0.446 nan 8.270 nan 0.000 0.447 62 I N 0.426 120.783 120.570 -0.354 0.000 2.202 62 I HA -0.258 3.914 4.170 0.003 0.000 0.242 62 I C 2.011 177.810 176.117 -0.529 0.000 1.091 62 I CA 0.912 61.882 61.300 -0.550 0.000 1.368 62 I CB -0.320 37.104 38.000 -0.961 0.000 1.058 62 I HN 0.015 nan 8.210 nan 0.000 0.410 63 L N 0.047 120.996 121.223 -0.457 0.000 2.079 63 L HA -0.228 4.114 4.340 0.003 0.000 0.210 63 L C 2.383 179.124 176.870 -0.216 0.000 1.081 63 L CA 1.494 56.130 54.840 -0.339 0.000 0.752 63 L CB -0.741 41.150 42.059 -0.279 0.000 0.896 63 L HN 0.212 nan 8.230 nan 0.000 0.433 64 L N -1.376 119.743 121.223 -0.173 0.000 2.017 64 L HA -0.216 4.126 4.340 0.003 0.000 0.208 64 L C 2.741 179.542 176.870 -0.116 0.000 1.073 64 L CA 1.925 56.697 54.840 -0.114 0.000 0.745 64 L CB -0.748 41.257 42.059 -0.091 0.000 0.894 64 L HN 0.301 nan 8.230 nan 0.000 0.432 65 S N -0.515 115.091 115.700 -0.156 0.000 2.353 65 S HA -0.090 4.382 4.470 0.003 0.000 0.222 65 S C 1.400 175.920 174.600 -0.132 0.000 1.035 65 S CA 0.718 58.831 58.200 -0.144 0.000 1.025 65 S CB -0.639 62.451 63.200 -0.184 0.000 0.902 65 S HN 0.674 nan 8.310 nan 0.000 0.440 69 G N 2.508 111.344 108.800 0.059 0.000 2.179 69 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 69 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 69 G C 0.269 175.209 174.900 0.067 0.000 0.977 69 G CA 0.379 45.506 45.100 0.046 0.000 0.641 69 G HN 0.603 nan 8.290 nan 0.000 0.533 70 Y N 2.105 122.404 120.300 -0.002 0.000 2.717 70 Y HA 0.437 4.989 4.550 0.004 0.000 0.330 70 Y C 0.881 176.788 175.900 0.012 0.000 1.217 70 Y CA 0.385 58.490 58.100 0.007 0.000 1.506 70 Y CB 0.368 38.836 38.460 0.013 0.000 1.268 70 Y HN 0.317 nan 8.280 nan 0.000 0.561 71 R N 7.104 127.192 120.500 -0.686 0.000 2.502 71 R HA 0.350 4.692 4.340 0.003 0.000 0.300 71 R C -2.677 173.187 176.300 -0.726 0.000 0.984 71 R CA -2.047 53.766 56.100 -0.478 0.000 0.882 71 R CB 1.262 31.426 30.300 -0.228 0.000 1.180 71 R HN 0.484 nan 8.270 nan 0.000 0.444 72 P HA 0.018 nan 4.420 nan 0.000 0.271 72 P C -0.974 176.241 177.300 -0.141 0.000 1.216 72 P CA -0.072 62.891 63.100 -0.228 0.000 0.771 72 P CB 0.775 32.506 31.700 0.052 0.000 0.864 73 E N 0.946 121.090 120.200 -0.094 0.000 2.446 73 E HA 0.655 5.007 4.350 0.003 0.000 0.276 73 E C -0.217 176.383 176.600 0.000 0.000 0.969 73 E CA -1.181 55.196 56.400 -0.040 0.000 0.800 73 E CB 1.067 30.732 29.700 -0.058 0.000 1.341 73 E HN 0.576 nan 8.360 nan 0.000 0.460 74 G N 1.119 109.922 108.800 0.005 0.000 2.741 74 G HA2 -0.165 3.797 3.960 0.003 0.000 0.222 74 G HA3 -0.165 3.797 3.960 0.003 0.000 0.222 74 G C -0.578 174.340 174.900 0.029 0.000 1.364 74 G CA -0.045 45.058 45.100 0.006 0.000 0.866 74 G HN 1.044 nan 8.290 nan 0.000 0.555 75 D N -0.215 120.187 120.400 0.002 0.000 2.411 75 D HA 0.186 4.828 4.640 0.003 0.000 0.251 75 D C 1.922 178.246 176.300 0.039 0.000 1.201 75 D CA 0.127 54.141 54.000 0.024 0.000 0.996 75 D CB 0.028 40.790 40.800 -0.064 0.000 1.101 75 D HN 0.926 nan 8.370 nan 0.000 0.504 76 W N 0.701 122.027 121.300 0.043 0.000 2.350 76 W HA -0.159 4.501 4.660 0.000 0.000 0.289 76 W C 1.214 177.768 176.519 0.058 0.000 1.215 76 W CA 0.538 57.915 57.345 0.054 0.000 1.236 76 W CB -0.782 28.704 29.460 0.044 0.000 1.130 76 W HN 0.314 nan 8.180 nan 0.000 0.541 77 K N 0.827 120.729 120.400 -0.831 0.000 2.025 77 K HA -0.170 4.152 4.320 0.003 0.000 0.207 77 K C 2.357 178.806 176.600 -0.251 0.000 1.049 77 K CA 2.032 57.897 56.287 -0.703 0.000 0.933 77 K CB -0.448 31.518 32.500 -0.890 0.000 0.714 77 K HN 0.220 nan 8.250 nan 0.000 0.438 78 Q N 0.398 120.089 119.800 -0.182 0.000 2.135 78 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 78 Q C 2.141 178.161 176.000 0.033 0.000 0.981 78 Q CA 1.414 57.181 55.803 -0.059 0.000 0.856 78 Q CB -0.067 28.643 28.738 -0.046 0.000 0.902 78 Q HN 0.245 nan 8.270 nan 0.000 0.425 79 R N 0.228 120.778 120.500 0.083 0.000 2.066 79 R HA -0.069 4.273 4.340 0.003 0.000 0.232 79 R C 2.331 178.745 176.300 0.190 0.000 1.131 79 R CA 1.000 57.222 56.100 0.203 0.000 0.955 79 R CB -0.272 30.177 30.300 0.248 0.000 0.851 79 R HN 0.209 nan 8.270 nan 0.000 0.432 80 L N 0.003 121.315 121.223 0.149 0.000 2.042 80 L HA -0.203 4.139 4.340 0.003 0.000 0.210 80 L C 2.292 179.221 176.870 0.097 0.000 1.076 80 L CA 1.502 56.422 54.840 0.133 0.000 0.749 80 L CB -0.765 41.391 42.059 0.161 0.000 0.893 80 L HN 0.275 nan 8.230 nan 0.000 0.432 81 T N -0.092 114.499 114.554 0.061 0.000 2.708 81 T HA -0.180 4.173 4.350 0.003 0.000 0.266 81 T C 2.034 176.805 174.700 0.119 0.000 1.037 81 T CA 1.338 63.474 62.100 0.061 0.000 1.146 81 T CB -0.295 68.581 68.868 0.014 0.000 0.865 81 T HN 0.454 nan 8.240 nan 0.000 0.435 82 A N 0.985 123.890 122.820 0.142 0.000 1.902 82 A HA -0.055 4.267 4.320 0.003 0.000 0.217 82 A C 2.605 180.309 177.584 0.199 0.000 1.181 82 A CA 1.403 53.557 52.037 0.194 0.000 0.623 82 A CB -1.048 18.117 19.000 0.275 0.000 0.818 82 A HN 0.353 nan 8.150 nan 0.000 0.443 83 V N -0.182 119.822 119.914 0.149 0.000 2.295 83 V HA -0.242 3.880 4.120 0.003 0.000 0.246 83 V C 3.078 179.239 176.094 0.111 0.000 1.049 83 V CA 1.934 64.256 62.300 0.037 0.000 1.024 83 V CB -1.271 30.525 31.823 -0.045 0.000 0.648 83 V HN 0.623 nan 8.190 nan 0.000 0.447 84 A N -0.264 122.659 122.820 0.172 0.000 1.908 84 A HA -0.199 4.123 4.320 0.003 0.000 0.218 84 A C 2.217 180.015 177.584 0.358 0.000 1.181 84 A CA 2.029 54.245 52.037 0.299 0.000 0.627 84 A CB -0.574 18.578 19.000 0.254 0.000 0.818 84 A HN 0.512 nan 8.150 nan 0.000 0.445 85 L N -1.484 119.904 121.223 0.276 0.000 2.072 85 L HA -0.139 4.203 4.340 0.003 0.000 0.205 85 L C 2.853 179.774 176.870 0.086 0.000 1.079 85 L CA 1.267 56.224 54.840 0.194 0.000 0.752 85 L CB -0.431 41.725 42.059 0.162 0.000 0.906 85 L HN 0.331 nan 8.230 nan 0.000 0.436 86 R N 0.046 120.598 120.500 0.086 0.000 2.083 86 R HA -0.163 4.179 4.340 0.003 0.000 0.237 86 R C 2.303 178.599 176.300 -0.007 0.000 1.137 86 R CA 1.374 57.494 56.100 0.034 0.000 0.951 86 R CB -0.499 29.826 30.300 0.041 0.000 0.851 86 R HN 0.272 nan 8.270 nan 0.000 0.434 87 L N 0.003 121.244 121.223 0.029 0.000 2.012 87 L HA -0.221 4.121 4.340 0.003 0.000 0.210 87 L C 2.787 179.720 176.870 0.105 0.000 1.073 87 L CA 1.554 56.426 54.840 0.053 0.000 0.748 87 L CB -0.439 41.690 42.059 0.117 0.000 0.891 87 L HN 0.195 nan 8.230 nan 0.000 0.431 88 R N 0.294 120.796 120.500 0.004 0.000 2.075 88 R HA -0.230 4.112 4.340 0.003 0.000 0.232 88 R C 2.267 178.514 176.300 -0.088 0.000 1.126 88 R CA 1.737 57.739 56.100 -0.163 0.000 0.963 88 R CB -0.084 29.849 30.300 -0.610 0.000 0.858 88 R HN 0.260 nan 8.270 nan 0.000 0.435 89 E N 0.212 120.366 120.200 -0.077 0.000 2.051 89 E HA -0.130 4.222 4.350 0.003 0.000 0.192 89 E C 1.747 178.300 176.600 -0.078 0.000 0.991 89 E CA 2.214 58.575 56.400 -0.067 0.000 0.799 89 E CB -0.195 29.476 29.700 -0.049 0.000 0.748 89 E HN 0.255 nan 8.360 nan 0.000 0.449 90 S N -0.755 114.874 115.700 -0.119 0.000 2.402 90 S HA -0.047 4.425 4.470 0.003 0.000 0.229 90 S C 1.150 175.566 174.600 -0.307 0.000 1.021 90 S CA 0.838 58.892 58.200 -0.244 0.000 0.974 90 S CB -0.294 62.686 63.200 -0.367 0.000 0.800 90 S HN 0.295 nan 8.310 nan 0.000 0.484 91 F N 1.714 121.590 119.950 -0.123 0.000 2.773 91 F HA 0.275 4.804 4.527 0.003 0.000 0.304 91 F C 2.070 177.831 175.800 -0.065 0.000 1.129 91 F CA -0.474 57.471 58.000 -0.092 0.000 1.378 91 F CB -0.681 38.279 39.000 -0.065 0.000 1.095 91 F HN 0.199 nan 8.300 nan 0.000 0.565 92 G N -0.119 108.713 108.800 0.053 0.000 2.491 92 G HA2 -0.280 3.682 3.960 0.003 0.000 0.218 92 G HA3 -0.280 3.682 3.960 0.003 0.000 0.218 92 G C 1.236 176.156 174.900 0.033 0.000 1.180 92 G CA 0.694 45.806 45.100 0.021 0.000 0.774 92 G HN 0.305 nan 8.290 nan 0.000 0.562 93 Q N 0.076 119.891 119.800 0.024 0.000 2.217 93 Q HA 0.285 4.627 4.340 0.003 0.000 0.226 93 Q C -0.009 176.027 176.000 0.060 0.000 0.875 93 Q CA 0.188 56.009 55.803 0.031 0.000 0.974 93 Q CB 0.895 29.640 28.738 0.012 0.000 1.079 93 Q HN 0.295 nan 8.270 nan 0.000 0.463 94 Q N -0.115 119.748 119.800 0.104 0.000 3.048 94 Q HA 0.176 4.518 4.340 0.003 0.000 0.337 94 Q C -2.096 174.020 176.000 0.193 0.000 0.845 94 Q CA -1.396 54.498 55.803 0.150 0.000 0.942 94 Q CB 1.060 29.882 28.738 0.140 0.000 1.454 94 Q HN 0.158 nan 8.270 nan 0.000 0.392 95 P HA -0.246 nan 4.420 nan 0.000 0.215 95 P C 1.318 178.667 177.300 0.082 0.000 1.153 95 P CA 1.290 64.439 63.100 0.082 0.000 0.853 95 P CB 0.486 32.216 31.700 0.051 0.000 0.788 96 Q N -0.249 119.613 119.800 0.104 0.000 2.084 96 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 96 Q C 2.315 178.393 176.000 0.131 0.000 0.978 96 Q CA 1.210 57.076 55.803 0.105 0.000 0.844 96 Q CB -0.432 28.382 28.738 0.126 0.000 0.898 96 Q HN 0.226 nan 8.270 nan 0.000 0.426 97 L N 0.032 121.365 121.223 0.183 0.000 2.156 97 L HA -0.068 4.274 4.340 0.003 0.000 0.208 97 L C 2.526 179.559 176.870 0.271 0.000 1.095 97 L CA 0.671 55.652 54.840 0.234 0.000 0.770 97 L CB -0.474 41.716 42.059 0.219 0.000 0.914 97 L HN 0.253 nan 8.230 nan 0.000 0.439 98 A N 0.247 123.152 122.820 0.142 0.000 1.933 98 A HA -0.182 4.140 4.320 0.003 0.000 0.218 98 A C 2.516 180.031 177.584 -0.114 0.000 1.175 98 A CA 1.760 53.626 52.037 -0.286 0.000 0.628 98 A CB -0.574 18.253 19.000 -0.289 0.000 0.814 98 A HN 0.394 nan 8.150 nan 0.000 0.444 99 A N -0.642 122.151 122.820 -0.044 0.000 1.930 99 A HA 0.071 4.393 4.320 0.003 0.000 0.217 99 A C 2.206 179.753 177.584 -0.061 0.000 1.175 99 A CA 1.574 53.567 52.037 -0.073 0.000 0.627 99 A CB -0.821 18.156 19.000 -0.038 0.000 0.815 99 A HN 0.358 nan 8.150 nan 0.000 0.443 100 V N -1.665 118.279 119.914 0.050 0.000 2.295 100 V HA -0.269 3.853 4.120 0.003 0.000 0.246 100 V C 2.228 178.408 176.094 0.143 0.000 1.049 100 V CA 2.021 64.402 62.300 0.136 0.000 1.024 100 V CB -1.006 30.939 31.823 0.204 0.000 0.648 100 V HN 0.897 nan 8.190 nan 0.000 0.447 101 W N 1.693 122.976 121.300 -0.028 0.000 2.335 101 W HA -0.098 4.564 4.660 0.003 0.000 0.311 101 W C 2.341 178.798 176.519 -0.103 0.000 1.213 101 W CA 1.812 59.133 57.345 -0.039 0.000 1.274 101 W CB -1.055 28.336 29.460 -0.114 0.000 1.148 101 W HN 0.228 nan 8.180 nan 0.000 0.498 102 G N 0.097 108.593 108.800 -0.506 0.000 2.432 102 G HA2 -0.276 3.686 3.960 0.003 0.000 0.219 102 G HA3 -0.276 3.686 3.960 0.003 0.000 0.219 102 G C 1.724 176.341 174.900 -0.471 0.000 1.135 102 G CA 1.074 45.761 45.100 -0.688 0.000 0.767 102 G HN 0.358 nan 8.290 nan 0.000 0.550 103 R N -1.118 119.151 120.500 -0.385 0.000 2.128 103 R HA 0.070 4.412 4.340 0.003 0.000 0.211 103 R C 1.581 177.593 176.300 -0.480 0.000 1.067 103 R CA 0.706 56.523 56.100 -0.472 0.000 1.010 103 R CB 0.061 29.993 30.300 -0.613 0.000 0.922 103 R HN 0.395 nan 8.270 nan 0.000 0.457 104 H N -1.059 117.979 119.070 -0.052 0.000 3.058 104 H HA 0.279 4.837 4.556 0.003 0.000 0.266 104 H C 0.713 176.065 175.328 0.041 0.000 1.135 104 H CA 0.542 56.593 56.048 0.004 0.000 1.174 104 H CB 1.040 30.821 29.762 0.032 0.000 1.581 104 H HN 0.415 nan 8.280 nan 0.000 0.553 105 G N 1.189 110.055 108.800 0.109 0.000 2.877 105 G HA2 -0.307 3.655 3.960 0.003 0.000 0.279 105 G HA3 -0.307 3.655 3.960 0.003 0.000 0.279 105 G C 0.922 176.037 174.900 0.358 0.000 1.431 105 G CA 0.466 45.708 45.100 0.237 0.000 0.883 105 G HN 0.460 nan 8.290 nan 0.000 0.547 106 S N -1.482 114.454 115.700 0.393 0.000 2.505 106 S HA 0.450 4.922 4.470 0.003 0.000 0.216 106 S C 2.355 177.056 174.600 0.169 0.000 1.018 106 S CA 1.303 59.664 58.200 0.268 0.000 0.911 106 S CB 0.637 63.967 63.200 0.216 0.000 0.818 106 S HN 2.935 nan 8.310 nan 0.000 0.497 107 G N 0.435 109.331 108.800 0.161 0.000 2.212 107 G HA2 -0.117 3.845 3.960 0.003 0.000 0.266 107 G HA3 -0.117 3.845 3.960 0.003 0.000 0.266 107 G C 0.529 175.483 174.900 0.091 0.000 0.978 107 G CA 0.228 45.398 45.100 0.116 0.000 0.632 107 G HN 1.209 nan 8.290 nan 0.000 0.537 108 G N -1.972 106.876 108.800 0.081 0.000 3.257 108 G HA2 0.554 4.516 3.960 0.003 0.000 0.205 108 G HA3 0.554 4.516 3.960 0.003 0.000 0.205 108 G C 0.919 175.845 174.900 0.042 0.000 1.234 108 G CA 1.122 46.257 45.100 0.059 0.000 0.918 108 G HN 0.392 nan 8.290 nan 0.000 0.602 109 T N 0.458 115.029 114.554 0.028 0.000 2.788 109 T HA -0.046 4.306 4.350 0.003 0.000 0.268 109 T C 2.432 177.134 174.700 0.004 0.000 1.044 109 T CA 1.967 64.077 62.100 0.016 0.000 1.139 109 T CB -0.610 68.265 68.868 0.012 0.000 0.867 109 T HN 0.588 nan 8.240 nan 0.000 0.454 110 G N 0.836 109.628 108.800 -0.013 0.000 2.446 110 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 110 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 110 G C 1.921 176.811 174.900 -0.017 0.000 1.168 110 G CA 1.139 46.214 45.100 -0.041 0.000 0.771 110 G HN 0.474 nan 8.290 nan 0.000 0.551 111 S N -0.064 115.651 115.700 0.026 0.000 2.370 111 S HA -0.083 4.389 4.470 0.003 0.000 0.226 111 S C 2.466 177.109 174.600 0.072 0.000 1.033 111 S CA 1.141 59.394 58.200 0.089 0.000 1.011 111 S CB -0.171 63.115 63.200 0.143 0.000 0.852 111 S HN 0.400 nan 8.310 nan 0.000 0.457 112 R N 0.329 120.856 120.500 0.044 0.000 2.083 112 R HA -0.006 4.336 4.340 0.003 0.000 0.237 112 R C 0.985 177.296 176.300 0.018 0.000 1.137 112 R CA 0.695 56.812 56.100 0.028 0.000 0.951 112 R CB -0.575 29.739 30.300 0.022 0.000 0.851 112 R HN 0.325 nan 8.270 nan 0.000 0.434 117 E N 0.806 121.019 120.200 0.021 0.000 2.072 117 E HA -0.031 4.321 4.350 0.003 0.000 0.191 117 E C 1.737 178.384 176.600 0.079 0.000 0.985 117 E CA 1.976 58.391 56.400 0.025 0.000 0.801 117 E CB -0.203 29.419 29.700 -0.130 0.000 0.750 117 E HN 0.209 nan 8.360 nan 0.000 0.452 118 V N 0.742 120.723 119.914 0.112 0.000 2.307 118 V HA -0.232 3.890 4.120 0.003 0.000 0.245 118 V C 2.485 178.698 176.094 0.197 0.000 1.045 118 V CA 1.723 64.142 62.300 0.197 0.000 1.024 118 V CB -0.513 31.498 31.823 0.314 0.000 0.651 118 V HN 0.294 nan 8.190 nan 0.000 0.449 119 L N -0.554 120.753 121.223 0.139 0.000 2.046 119 L HA -0.191 4.151 4.340 0.003 0.000 0.208 119 L C 2.808 179.715 176.870 0.061 0.000 1.077 119 L CA 1.375 56.260 54.840 0.076 0.000 0.747 119 L CB -0.694 41.354 42.059 -0.019 0.000 0.896 119 L HN 0.324 nan 8.230 nan 0.000 0.432 120 Q N -0.089 119.751 119.800 0.065 0.000 2.096 120 Q HA -0.203 4.139 4.340 0.003 0.000 0.204 120 Q C 2.448 178.501 176.000 0.088 0.000 0.982 120 Q CA 1.877 57.720 55.803 0.066 0.000 0.850 120 Q CB -0.404 28.381 28.738 0.077 0.000 0.901 120 Q HN 0.564 nan 8.270 nan 0.000 0.422 121 A N 0.767 123.672 122.820 0.142 0.000 1.933 121 A HA -0.119 4.203 4.320 0.003 0.000 0.218 121 A C 2.250 179.924 177.584 0.149 0.000 1.175 121 A CA 0.991 53.157 52.037 0.216 0.000 0.628 121 A CB -0.647 18.530 19.000 0.295 0.000 0.814 121 A HN 0.296 nan 8.150 nan 0.000 0.444 122 L N -0.991 120.290 121.223 0.096 0.000 2.093 122 L HA -0.164 4.178 4.340 0.003 0.000 0.208 122 L C 2.811 179.593 176.870 -0.147 0.000 1.085 122 L CA 1.162 55.980 54.840 -0.037 0.000 0.755 122 L CB -0.435 41.654 42.059 0.051 0.000 0.904 122 L HN 0.353 nan 8.230 nan 0.000 0.435 123 R N 0.111 120.568 120.500 -0.071 0.000 2.081 123 R HA -0.133 4.209 4.340 0.003 0.000 0.235 123 R C 2.361 178.577 176.300 -0.140 0.000 1.131 123 R CA 1.353 57.399 56.100 -0.090 0.000 0.960 123 R CB -0.554 29.723 30.300 -0.038 0.000 0.856 123 R HN 0.332 nan 8.270 nan 0.000 0.436 124 A N 1.266 124.018 122.820 -0.113 0.000 2.067 124 A HA -0.141 4.181 4.320 0.003 0.000 0.219 124 A C 2.154 179.496 177.584 -0.404 0.000 1.158 124 A CA 1.580 53.545 52.037 -0.120 0.000 0.661 124 A CB -0.424 18.615 19.000 0.066 0.000 0.801 124 A HN 0.432 nan 8.150 nan 0.000 0.452 125 S N -1.601 113.589 115.700 -0.850 0.000 2.507 125 S HA 0.269 4.741 4.470 0.003 0.000 0.235 125 S C 1.593 175.781 174.600 -0.687 0.000 0.988 125 S CA 1.280 58.534 58.200 -1.576 0.000 0.944 125 S CB -0.532 61.403 63.200 -2.110 0.000 0.762 125 S HN 1.910 nan 8.310 nan 0.000 0.526 126 G N 0.541 109.099 108.800 -0.404 0.000 2.179 126 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 126 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 126 G C -0.005 174.772 174.900 -0.204 0.000 0.977 126 G CA 0.233 45.194 45.100 -0.230 0.000 0.641 126 G HN 0.558 nan 8.290 nan 0.000 0.533 127 L N 1.536 122.604 121.223 -0.260 0.000 2.483 127 L HA 0.329 4.671 4.340 0.003 0.000 0.276 127 L C -1.439 175.357 176.870 -0.123 0.000 1.213 127 L CA -1.620 53.110 54.840 -0.182 0.000 0.843 127 L CB 0.271 42.215 42.059 -0.191 0.000 1.107 127 L HN -0.064 nan 8.230 nan 0.000 0.487 128 P HA -0.017 nan 4.420 nan 0.000 0.266 128 P C -0.112 177.157 177.300 -0.050 0.000 1.195 128 P CA -0.017 63.047 63.100 -0.060 0.000 0.768 128 P CB 0.581 32.254 31.700 -0.045 0.000 0.838 129 D N 1.545 121.920 120.400 -0.043 0.000 2.190 129 D HA -0.205 4.437 4.640 0.003 0.000 0.200 129 D C 1.284 177.570 176.300 -0.022 0.000 0.992 129 D CA 1.396 55.376 54.000 -0.033 0.000 0.854 129 D CB -0.115 40.668 40.800 -0.029 0.000 0.936 129 D HN 0.487 nan 8.370 nan 0.000 0.462 130 D N -0.115 120.273 120.400 -0.021 0.000 2.264 130 D HA -0.154 4.489 4.640 0.003 0.000 0.208 130 D C 1.265 177.561 176.300 -0.007 0.000 0.966 130 D CA 0.680 54.672 54.000 -0.014 0.000 0.864 130 D CB -0.344 40.447 40.800 -0.014 0.000 0.933 130 D HN 0.397 nan 8.370 nan 0.000 0.499 131 E N 0.103 120.297 120.200 -0.009 0.000 2.385 131 E HA 0.098 4.450 4.350 0.003 0.000 0.194 131 E C 2.277 178.891 176.600 0.023 0.000 1.013 131 E CA -0.218 56.184 56.400 0.003 0.000 0.866 131 E CB 0.272 29.965 29.700 -0.011 0.000 0.832 131 E HN 0.313 nan 8.360 nan 0.000 0.500 132 I N 1.589 122.167 120.570 0.014 0.000 2.179 132 I HA -0.201 3.971 4.170 0.003 0.000 0.242 132 I C -0.804 175.371 176.117 0.098 0.000 1.088 132 I CA 1.151 62.474 61.300 0.039 0.000 1.357 132 I CB -0.958 37.048 38.000 0.010 0.000 1.051 132 I HN 0.061 nan 8.210 nan 0.000 0.409 133 P HA -0.195 nan 4.420 nan 0.000 0.215 133 P C 1.422 178.833 177.300 0.185 0.000 1.153 133 P CA 1.848 65.016 63.100 0.114 0.000 0.853 133 P CB -0.019 31.706 31.700 0.041 0.000 0.788 134 A N -0.289 122.601 122.820 0.116 0.000 1.898 134 A HA -0.186 4.136 4.320 0.003 0.000 0.216 134 A C 2.216 179.908 177.584 0.181 0.000 1.181 134 A CA 1.306 53.416 52.037 0.122 0.000 0.620 134 A CB -0.902 18.137 19.000 0.065 0.000 0.819 134 A HN -0.031 nan 8.150 nan 0.000 0.442 135 R N -1.273 119.321 120.500 0.156 0.000 2.091 135 R HA -0.190 4.152 4.340 0.003 0.000 0.238 135 R C 2.011 178.426 176.300 0.191 0.000 1.136 135 R CA 1.808 58.010 56.100 0.170 0.000 0.959 135 R CB -1.403 28.967 30.300 0.117 0.000 0.856 135 R HN 0.753 nan 8.270 nan 0.000 0.437 136 Y N 1.049 121.417 120.300 0.113 0.000 2.053 136 Y HA -0.342 4.209 4.550 0.003 0.000 0.277 136 Y C 2.694 178.660 175.900 0.110 0.000 1.159 136 Y CA 2.360 60.525 58.100 0.107 0.000 1.125 136 Y CB -0.727 37.787 38.460 0.090 0.000 0.969 136 Y HN 0.293 nan 8.280 nan 0.000 0.492 137 H N -0.176 118.902 119.070 0.013 0.000 2.319 137 H HA -0.168 4.390 4.556 0.003 0.000 0.297 137 H C 2.207 177.436 175.328 -0.165 0.000 1.097 137 H CA 2.316 58.319 56.048 -0.076 0.000 1.285 137 H CB -0.083 29.716 29.762 0.061 0.000 1.368 137 H HN 0.142 nan 8.280 nan 0.000 0.495 138 R N -0.146 120.352 120.500 -0.004 0.000 2.075 138 R HA -0.044 4.298 4.340 0.003 0.000 0.232 138 R C 2.374 178.538 176.300 -0.227 0.000 1.126 138 R CA 1.119 57.172 56.100 -0.079 0.000 0.963 138 R CB -0.906 29.460 30.300 0.110 0.000 0.858 138 R HN 0.397 nan 8.270 nan 0.000 0.435 139 L N -0.232 120.883 121.223 -0.179 0.000 2.056 139 L HA -0.060 4.282 4.340 0.003 0.000 0.207 139 L C 1.734 178.403 176.870 -0.334 0.000 1.078 139 L CA 1.561 56.248 54.840 -0.255 0.000 0.749 139 L CB -0.272 41.756 42.059 -0.050 0.000 0.901 139 L HN -0.036 nan 8.230 nan 0.000 0.433 140 V N -0.363 119.277 119.914 -0.457 0.000 2.548 140 V HA -0.216 3.906 4.120 0.003 0.000 0.249 140 V C 2.494 178.311 176.094 -0.463 0.000 1.055 140 V CA 1.647 63.679 62.300 -0.446 0.000 1.065 140 V CB -0.403 31.057 31.823 -0.606 0.000 0.681 140 V HN 0.394 nan 8.190 nan 0.000 0.462 141 I N -0.276 119.997 120.570 -0.494 0.000 2.163 141 I HA -0.292 3.880 4.170 0.003 0.000 0.243 141 I C 2.448 178.354 176.117 -0.351 0.000 1.085 141 I CA 1.607 62.637 61.300 -0.450 0.000 1.347 141 I CB -0.376 37.351 38.000 -0.455 0.000 1.044 141 I HN 0.325 nan 8.210 nan 0.000 0.408 142 L N 1.059 122.078 121.223 -0.340 0.000 1.970 142 L HA -0.227 4.115 4.340 0.003 0.000 0.212 142 L C 2.341 179.089 176.870 -0.204 0.000 1.071 142 L CA 1.979 56.639 54.840 -0.299 0.000 0.751 142 L CB -0.517 41.275 42.059 -0.445 0.000 0.889 142 L HN 0.113 nan 8.230 nan 0.000 0.432 143 I N -0.591 119.875 120.570 -0.173 0.000 2.127 143 I HA -0.332 3.840 4.170 0.003 0.000 0.241 143 I C 2.622 178.786 176.117 0.078 0.000 1.075 143 I CA 1.665 62.987 61.300 0.037 0.000 1.334 143 I CB -0.588 37.482 38.000 0.117 0.000 1.040 143 I HN 0.508 nan 8.210 nan 0.000 0.405 144 S N -0.310 115.277 115.700 -0.189 0.000 2.383 144 S HA -0.139 4.333 4.470 0.003 0.000 0.227 144 S C 2.088 176.547 174.600 -0.235 0.000 1.026 144 S CA 1.391 59.368 58.200 -0.372 0.000 0.981 144 S CB -0.534 62.024 63.200 -1.070 0.000 0.818 144 S HN 0.324 nan 8.310 nan 0.000 0.472 145 S N 2.303 117.872 115.700 -0.218 0.000 2.368 145 S HA 0.092 4.564 4.470 0.003 0.000 0.225 145 S C 1.828 176.390 174.600 -0.064 0.000 1.030 145 S CA 1.413 59.519 58.200 -0.155 0.000 0.999 145 S CB -0.634 62.471 63.200 -0.159 0.000 0.844 145 S HN 0.459 nan 8.310 nan 0.000 0.459 146 L N 0.892 122.120 121.223 0.009 0.000 2.046 146 L HA -0.111 4.231 4.340 0.003 0.000 0.208 146 L C 2.202 179.130 176.870 0.097 0.000 1.077 146 L CA 1.183 56.089 54.840 0.111 0.000 0.747 146 L CB -0.576 41.663 42.059 0.299 0.000 0.896 146 L HN 0.304 nan 8.230 nan 0.000 0.432 147 I N -0.835 119.785 120.570 0.084 0.000 2.252 147 I HA -0.252 3.920 4.170 0.003 0.000 0.245 147 I C 2.501 178.600 176.117 -0.030 0.000 1.102 147 I CA 1.419 62.717 61.300 -0.004 0.000 1.385 147 I CB -0.503 37.513 38.000 0.027 0.000 1.064 147 I HN 0.218 nan 8.210 nan 0.000 0.414 148 T N 0.726 115.245 114.554 -0.058 0.000 2.746 148 T HA -0.131 4.221 4.350 0.003 0.000 0.267 148 T C 1.961 176.636 174.700 -0.041 0.000 1.039 148 T CA 1.490 63.549 62.100 -0.069 0.000 1.142 148 T CB -0.226 68.577 68.868 -0.110 0.000 0.866 148 T HN 0.473 nan 8.240 nan 0.000 0.444 149 A N 0.758 123.558 122.820 -0.034 0.000 2.066 149 A HA -0.005 4.317 4.320 0.003 0.000 0.218 149 A C 2.110 179.688 177.584 -0.010 0.000 1.157 149 A CA 1.472 53.496 52.037 -0.023 0.000 0.670 149 A CB -0.331 18.656 19.000 -0.022 0.000 0.804 149 A HN 0.624 nan 8.150 nan 0.000 0.453 150 E N 0.069 120.266 120.200 -0.006 0.000 2.021 150 E HA 0.131 4.483 4.350 0.003 0.000 0.191 150 E C 1.325 177.922 176.600 -0.005 0.000 0.971 150 E CA 0.337 56.734 56.400 -0.005 0.000 0.825 150 E CB -0.459 29.229 29.700 -0.019 0.000 0.788 150 E HN 0.413 nan 8.360 nan 0.000 0.460 151 G N 0.736 109.533 108.800 -0.004 0.000 2.257 151 G HA2 0.163 4.125 3.960 0.003 0.000 0.235 151 G HA3 0.163 4.125 3.960 0.003 0.000 0.235 151 G C 0.346 175.253 174.900 0.010 0.000 1.225 151 G CA 0.221 45.327 45.100 0.011 0.000 0.878 151 G HN 0.352 nan 8.290 nan 0.000 0.505 169 R N 2.663 122.928 120.500 -0.392 0.000 2.664 169 R HA 0.732 5.074 4.340 0.003 0.000 0.286 169 R C -0.844 175.370 176.300 -0.145 0.000 0.967 169 R CA -0.647 55.213 56.100 -0.400 0.000 0.933 169 R CB 3.016 32.930 30.300 -0.644 0.000 1.146 169 R HN 0.212 nan 8.270 nan 0.000 0.468 170 V N -1.724 118.124 119.914 -0.109 0.000 2.914 170 V HA 0.604 4.726 4.120 0.003 0.000 0.314 170 V C 0.801 176.860 176.094 -0.058 0.000 1.084 170 V CA -0.646 61.622 62.300 -0.053 0.000 0.963 170 V CB 1.712 33.519 31.823 -0.027 0.000 1.025 170 V HN 0.883 nan 8.190 nan 0.000 0.432 171 A N 2.650 125.446 122.820 -0.042 0.000 1.877 171 A HA 0.289 4.612 4.320 0.003 0.000 0.216 171 A C 1.051 178.605 177.584 -0.050 0.000 1.186 171 A CA 2.117 54.127 52.037 -0.045 0.000 0.620 171 A CB -0.573 18.403 19.000 -0.039 0.000 0.822 171 A HN 2.063 nan 8.150 nan 0.000 0.443 172 V N -3.818 116.069 119.914 -0.045 0.000 2.841 172 V HA 0.591 4.713 4.120 0.003 0.000 0.310 172 V C -0.489 175.585 176.094 -0.033 0.000 1.090 172 V CA -0.914 61.356 62.300 -0.050 0.000 0.930 172 V CB 1.623 33.401 31.823 -0.074 0.000 1.014 172 V HN 0.196 nan 8.190 nan 0.000 0.425 173 L N 5.596 126.802 121.223 -0.030 0.000 2.395 173 L HA 0.603 4.945 4.340 0.003 0.000 0.268 173 L C 1.338 178.205 176.870 -0.005 0.000 1.223 173 L CA 0.937 55.767 54.840 -0.017 0.000 1.093 173 L CB -0.415 41.635 42.059 -0.017 0.000 1.349 173 L HN 1.366 nan 8.230 nan 0.000 0.427 174 G N 2.539 111.340 108.800 0.001 0.000 2.749 174 G HA2 0.019 3.981 3.960 0.003 0.000 0.242 174 G HA3 0.019 3.981 3.960 0.003 0.000 0.242 174 G C -0.529 174.388 174.900 0.027 0.000 1.364 174 G CA -0.307 44.804 45.100 0.018 0.000 0.888 174 G HN 1.029 nan 8.290 nan 0.000 0.566 175 A N -0.893 121.969 122.820 0.071 0.000 2.594 175 A HA 0.613 4.935 4.320 0.003 0.000 0.296 175 A C -0.571 177.139 177.584 0.210 0.000 1.061 175 A CA 0.611 52.735 52.037 0.144 0.000 0.689 175 A CB 1.627 20.702 19.000 0.125 0.000 1.280 175 A HN 1.862 nan 8.150 nan 0.000 0.406 176 D N 3.071 123.647 120.400 0.293 0.000 2.426 176 D HA 0.141 4.783 4.640 0.003 0.000 0.261 176 D C -0.914 175.453 176.300 0.113 0.000 1.245 176 D CA -0.909 53.189 54.000 0.162 0.000 0.917 176 D CB 0.894 41.763 40.800 0.114 0.000 1.123 176 D HN 0.202 nan 8.370 nan 0.000 0.508 177 P HA -0.097 nan 4.420 nan 0.000 0.229 177 P C 0.787 178.084 177.300 -0.004 0.000 1.160 177 P CA 0.564 63.694 63.100 0.051 0.000 0.777 177 P CB 0.564 32.288 31.700 0.040 0.000 0.814 178 E N 0.273 120.447 120.200 -0.042 0.000 2.047 178 E HA -0.097 4.255 4.350 0.003 0.000 0.191 178 E C 2.325 178.827 176.600 -0.163 0.000 0.987 178 E CA 1.123 57.474 56.400 -0.082 0.000 0.799 178 E CB -0.523 29.131 29.700 -0.076 0.000 0.752 178 E HN 0.119 nan 8.360 nan 0.000 0.449 179 R N -1.225 119.089 120.500 -0.311 0.000 2.173 179 R HA 0.089 4.431 4.340 0.003 0.000 0.208 179 R C -0.138 175.709 176.300 -0.755 0.000 1.035 179 R CA 0.449 56.164 56.100 -0.642 0.000 1.004 179 R CB 0.310 29.994 30.300 -1.027 0.000 0.917 179 R HN 0.060 nan 8.270 nan 0.000 0.462 180 F N 0.420 120.385 119.950 0.025 0.000 2.564 180 F HA 0.373 4.902 4.527 0.003 0.000 0.329 180 F C -1.871 173.957 175.800 0.045 0.000 1.458 180 F CA -2.667 55.356 58.000 0.037 0.000 1.117 180 F CB 1.602 40.626 39.000 0.039 0.000 1.383 180 F HN -0.099 nan 8.300 nan 0.000 0.571 181 P HA -0.187 nan 4.420 nan 0.000 0.216 181 P C 1.567 178.937 177.300 0.116 0.000 1.153 181 P CA 1.746 64.899 63.100 0.088 0.000 0.848 181 P CB 0.405 32.127 31.700 0.037 0.000 0.787 182 A N 0.034 122.948 122.820 0.157 0.000 1.873 182 A HA -0.143 4.179 4.320 0.003 0.000 0.215 182 A C 2.265 180.040 177.584 0.318 0.000 1.186 182 A CA 1.514 53.685 52.037 0.223 0.000 0.616 182 A CB -1.668 17.506 19.000 0.289 0.000 0.823 182 A HN 0.182 nan 8.150 nan 0.000 0.442 183 L N -0.254 121.141 121.223 0.286 0.000 2.083 183 L HA -0.088 4.255 4.340 0.003 0.000 0.209 183 L C 2.512 179.491 176.870 0.182 0.000 1.083 183 L CA 2.466 57.453 54.840 0.245 0.000 0.752 183 L CB -0.696 41.445 42.059 0.137 0.000 0.899 183 L HN 0.321 nan 8.230 nan 0.000 0.433 184 S N -1.479 114.322 115.700 0.169 0.000 2.383 184 S HA -0.287 4.185 4.470 0.003 0.000 0.229 184 S C 2.201 176.834 174.600 0.056 0.000 1.030 184 S CA 1.381 59.648 58.200 0.112 0.000 1.002 184 S CB -0.626 62.642 63.200 0.114 0.000 0.829 184 S HN 0.781 nan 8.310 nan 0.000 0.467 185 H N -1.008 118.020 119.070 -0.069 0.000 2.326 185 H HA -0.050 4.508 4.556 0.003 0.000 0.301 185 H C 1.361 176.553 175.328 -0.225 0.000 1.081 185 H CA 1.773 57.688 56.048 -0.221 0.000 1.334 185 H CB -0.290 29.208 29.762 -0.440 0.000 1.385 185 H HN 0.522 nan 8.280 nan 0.000 0.504 186 F N 0.578 120.468 119.950 -0.099 0.000 2.743 186 F HA 0.217 4.746 4.527 0.004 0.000 0.297 186 F C 2.615 178.359 175.800 -0.093 0.000 1.131 186 F CA 0.524 58.444 58.000 -0.134 0.000 1.426 186 F CB -0.417 38.593 39.000 0.016 0.000 1.116 186 F HN 0.222 nan 8.300 nan 0.000 0.583 187 A N 0.419 123.292 122.820 0.088 0.000 1.892 187 A HA -0.286 4.036 4.320 0.003 0.000 0.218 187 A C 2.286 179.890 177.584 0.033 0.000 1.188 187 A CA 2.039 54.112 52.037 0.059 0.000 0.631 187 A CB -0.663 18.356 19.000 0.032 0.000 0.822 187 A HN 0.244 nan 8.150 nan 0.000 0.447 188 R N 0.368 120.872 120.500 0.007 0.000 2.159 188 R HA -0.121 4.221 4.340 0.003 0.000 0.237 188 R C 1.571 177.890 176.300 0.031 0.000 1.131 188 R CA 1.961 58.066 56.100 0.010 0.000 0.982 188 R CB -0.405 29.890 30.300 -0.009 0.000 0.868 188 R HN 0.734 nan 8.270 nan 0.000 0.453 189 E N -0.751 119.477 120.200 0.046 0.000 2.474 189 E HA 0.090 4.442 4.350 0.003 0.000 0.194 189 E C -0.189 176.445 176.600 0.056 0.000 1.041 189 E CA -0.071 56.367 56.400 0.063 0.000 0.874 189 E CB 0.337 30.094 29.700 0.096 0.000 0.914 189 E HN 0.307 nan 8.360 nan 0.000 0.498 190 I N 3.002 123.600 120.570 0.047 0.000 2.352 190 I HA 0.124 4.296 4.170 0.003 0.000 0.290 190 I C 0.523 176.648 176.117 0.014 0.000 1.036 190 I CA -0.481 60.831 61.300 0.019 0.000 1.336 190 I CB 0.556 38.561 38.000 0.008 0.000 1.407 190 I HN -0.114 nan 8.210 nan 0.000 0.497 191 R N 6.310 126.820 120.500 0.016 0.000 2.560 191 R HA 0.418 4.760 4.340 0.003 0.000 0.270 191 R C -2.372 173.925 176.300 -0.005 0.000 1.074 191 R CA -1.739 54.375 56.100 0.023 0.000 1.140 191 R CB 0.078 30.407 30.300 0.049 0.000 1.073 191 R HN 0.258 nan 8.270 nan 0.000 0.527 192 P HA 0.023 nan 4.420 nan 0.000 0.269 192 P C 0.890 178.178 177.300 -0.020 0.000 1.215 192 P CA -0.202 62.877 63.100 -0.035 0.000 0.780 192 P CB 0.505 32.169 31.700 -0.059 0.000 0.898 193 L N 1.769 122.977 121.223 -0.024 0.000 2.197 193 L HA -0.164 4.178 4.340 0.003 0.000 0.215 193 L C 1.837 178.702 176.870 -0.008 0.000 1.095 193 L CA 2.152 56.981 54.840 -0.018 0.000 0.764 193 L CB -0.767 41.278 42.059 -0.024 0.000 0.897 193 L HN 0.570 nan 8.230 nan 0.000 0.436 194 G N -1.316 107.478 108.800 -0.009 0.000 3.042 194 G HA2 0.315 4.277 3.960 0.003 0.000 0.212 194 G HA3 0.315 4.277 3.960 0.003 0.000 0.212 194 G C 0.476 175.384 174.900 0.014 0.000 1.166 194 G CA 0.308 45.407 45.100 -0.000 0.000 0.767 194 G HN 0.463 nan 8.290 nan 0.000 0.546 195 A N 0.117 122.949 122.820 0.021 0.000 2.322 195 A HA 0.519 4.841 4.320 0.003 0.000 0.269 195 A C 0.728 178.340 177.584 0.047 0.000 1.094 195 A CA 0.351 52.416 52.037 0.046 0.000 0.807 195 A CB 0.168 19.209 19.000 0.068 0.000 1.047 195 A HN 0.391 nan 8.150 nan 0.000 0.487 196 D N -0.749 119.684 120.400 0.055 0.000 2.800 196 D HA -0.147 4.495 4.640 0.003 0.000 0.232 196 D C 1.085 177.414 176.300 0.047 0.000 1.137 196 D CA 1.095 55.124 54.000 0.049 0.000 0.718 196 D CB -0.328 40.500 40.800 0.048 0.000 1.084 196 D HN 0.549 nan 8.370 nan 0.000 0.432 197 R N -0.481 120.045 120.500 0.044 0.000 2.096 197 R HA 0.006 4.348 4.340 0.003 0.000 0.235 197 R C 2.385 178.733 176.300 0.079 0.000 1.127 197 R CA 1.486 57.617 56.100 0.052 0.000 0.968 197 R CB -0.962 29.357 30.300 0.032 0.000 0.861 197 R HN 0.443 nan 8.270 nan 0.000 0.440 198 G N 0.799 109.633 108.800 0.056 0.000 2.421 198 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 198 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 198 G C 1.625 176.601 174.900 0.127 0.000 1.171 198 G CA 1.019 46.162 45.100 0.071 0.000 0.775 198 G HN 0.421 nan 8.290 nan 0.000 0.543 199 A N 1.174 124.045 122.820 0.085 0.000 1.902 199 A HA 0.235 4.558 4.320 0.003 0.000 0.217 199 A C 2.811 180.447 177.584 0.086 0.000 1.181 199 A CA 2.361 54.443 52.037 0.076 0.000 0.623 199 A CB -0.797 18.231 19.000 0.047 0.000 0.818 199 A HN 0.810 nan 8.150 nan 0.000 0.443 200 A N -1.292 121.581 122.820 0.089 0.000 1.930 200 A HA -0.016 4.306 4.320 0.003 0.000 0.217 200 A C 2.024 179.669 177.584 0.102 0.000 1.175 200 A CA 1.515 53.596 52.037 0.072 0.000 0.627 200 A CB -0.714 18.322 19.000 0.060 0.000 0.815 200 A HN 0.665 nan 8.150 nan 0.000 0.443 201 F N 1.041 120.991 119.950 -0.000 0.000 2.065 201 F HA -0.213 4.316 4.527 0.003 0.000 0.298 201 F C 2.234 178.036 175.800 0.004 0.000 1.112 201 F CA 2.398 60.399 58.000 0.001 0.000 1.212 201 F CB -0.292 38.714 39.000 0.009 0.000 0.975 201 F HN 0.366 nan 8.300 nan 0.000 0.476 202 E N -0.256 120.026 120.200 0.138 0.000 2.110 202 E HA -0.223 4.129 4.350 0.003 0.000 0.193 202 E C 2.088 178.656 176.600 -0.054 0.000 0.988 202 E CA 1.569 57.980 56.400 0.018 0.000 0.804 202 E CB -0.217 29.543 29.700 0.099 0.000 0.745 202 E HN 0.592 nan 8.360 nan 0.000 0.458 203 E N 0.491 120.677 120.200 -0.023 0.000 2.072 203 E HA -0.121 4.231 4.350 0.003 0.000 0.190 203 E C 2.077 178.646 176.600 -0.051 0.000 0.982 203 E CA 0.665 57.048 56.400 -0.028 0.000 0.803 203 E CB 0.046 29.742 29.700 -0.007 0.000 0.755 203 E HN 0.233 nan 8.360 nan 0.000 0.453 204 I N 0.601 121.126 120.570 -0.075 0.000 2.202 204 I HA -0.229 3.943 4.170 0.003 0.000 0.242 204 I C 2.368 178.416 176.117 -0.115 0.000 1.091 204 I CA 0.461 61.709 61.300 -0.087 0.000 1.368 204 I CB -0.111 37.832 38.000 -0.095 0.000 1.058 204 I HN 0.151 nan 8.210 nan 0.000 0.410 205 L N 1.409 122.493 121.223 -0.232 0.000 2.012 205 L HA -0.186 4.157 4.340 0.003 0.000 0.210 205 L C 2.599 179.425 176.870 -0.074 0.000 1.073 205 L CA 2.239 56.946 54.840 -0.223 0.000 0.748 205 L CB -0.862 40.946 42.059 -0.418 0.000 0.891 205 L HN 0.201 nan 8.230 nan 0.000 0.431 206 A N -0.481 122.290 122.820 -0.081 0.000 1.948 206 A HA -0.200 4.122 4.320 0.003 0.000 0.220 206 A C 2.440 180.016 177.584 -0.013 0.000 1.177 206 A CA 2.163 54.171 52.037 -0.048 0.000 0.636 206 A CB -1.229 17.742 19.000 -0.048 0.000 0.815 206 A HN 0.638 nan 8.150 nan 0.000 0.449 207 A N -1.415 121.405 122.820 0.001 0.000 1.930 207 A HA -0.103 4.219 4.320 0.003 0.000 0.217 207 A C 2.008 179.632 177.584 0.067 0.000 1.175 207 A CA 1.941 53.991 52.037 0.021 0.000 0.627 207 A CB -0.777 18.227 19.000 0.007 0.000 0.815 207 A HN 0.750 nan 8.150 nan 0.000 0.443 208 H N -0.015 119.051 119.070 -0.007 0.000 2.326 208 H HA 0.037 4.596 4.556 0.004 0.000 0.301 208 H C 1.755 177.173 175.328 0.150 0.000 1.081 208 H CA 1.848 57.928 56.048 0.054 0.000 1.334 208 H CB -0.185 29.575 29.762 -0.003 0.000 1.385 208 H HN 0.344 nan 8.280 nan 0.000 0.504 209 L N -0.354 120.949 121.223 0.133 0.000 2.131 209 L HA -0.124 4.218 4.340 0.003 0.000 0.210 209 L C 2.755 179.653 176.870 0.046 0.000 1.092 209 L CA 0.868 55.757 54.840 0.081 0.000 0.759 209 L CB -0.682 41.349 42.059 -0.045 0.000 0.903 209 L HN 0.417 nan 8.230 nan 0.000 0.435 210 A N 0.103 122.937 122.820 0.023 0.000 1.902 210 A HA -0.286 4.036 4.320 0.003 0.000 0.217 210 A C 2.130 179.748 177.584 0.057 0.000 1.181 210 A CA 1.895 53.947 52.037 0.026 0.000 0.623 210 A CB -0.850 18.159 19.000 0.016 0.000 0.818 210 A HN 0.622 nan 8.150 nan 0.000 0.443 211 H N -0.111 118.928 119.070 -0.051 0.000 2.352 211 H HA -0.057 4.502 4.556 0.004 0.000 0.299 211 H C 1.670 176.969 175.328 -0.048 0.000 1.097 211 H CA 1.971 57.972 56.048 -0.077 0.000 1.311 211 H CB -0.346 29.321 29.762 -0.159 0.000 1.377 211 H HN 0.352 nan 8.280 nan 0.000 0.504 212 L N -0.096 120.940 121.223 -0.311 0.000 2.046 212 L HA -0.132 4.210 4.340 0.003 0.000 0.208 212 L C 2.695 179.567 176.870 0.004 0.000 1.077 212 L CA 1.675 56.372 54.840 -0.239 0.000 0.747 212 L CB -0.488 41.624 42.059 0.088 0.000 0.896 212 L HN 0.387 nan 8.230 nan 0.000 0.432 213 E N 0.821 121.151 120.200 0.218 0.000 2.077 213 E HA -0.216 4.136 4.350 0.003 0.000 0.193 213 E C 2.084 178.734 176.600 0.082 0.000 0.989 213 E CA 1.678 58.243 56.400 0.276 0.000 0.800 213 E CB -0.123 29.714 29.700 0.228 0.000 0.746 213 E HN 0.355 nan 8.360 nan 0.000 0.452 214 A N 0.424 123.253 122.820 0.014 0.000 1.969 214 A HA 0.062 4.384 4.320 0.003 0.000 0.218 214 A C 2.335 179.889 177.584 -0.049 0.000 1.169 214 A CA 1.753 53.784 52.037 -0.010 0.000 0.635 214 A CB -0.711 18.290 19.000 0.001 0.000 0.810 214 A HN 0.379 nan 8.150 nan 0.000 0.445 215 A N -0.650 122.095 122.820 -0.124 0.000 2.123 215 A HA 0.562 4.884 4.320 0.003 0.000 0.214 215 A C 1.379 178.901 177.584 -0.103 0.000 1.152 215 A CA 0.776 52.733 52.037 -0.134 0.000 0.728 215 A CB -0.640 18.218 19.000 -0.236 0.000 0.814 215 A HN 0.899 nan 8.150 nan 0.000 0.464 216 A N 1.245 124.009 122.820 -0.094 0.000 2.371 216 A HA 0.565 4.887 4.320 0.003 0.000 0.257 216 A C -1.659 175.889 177.584 -0.061 0.000 1.089 216 A CA -1.186 50.789 52.037 -0.103 0.000 0.794 216 A CB -0.175 18.742 19.000 -0.138 0.000 1.029 216 A HN 0.332 nan 8.150 nan 0.000 0.488 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 217 P CB 0.000 31.673 31.700 -0.045 0.000 0.726