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 1k4e_1_A DATA FIRST_RESID 20 DATA SEQUENCE GSITENTSWN KEFSAEAVNG VFVLcKSSSK ScATNDLARA SKEYLPASTF DATA SEQUENCE XIPNAIIGLE TGVIKNEHQV FKWDGKPRAX KQWERDLTLR GAIQVSAVPV DATA SEQUENCE FQQIAREVGE VRXQKYLKKF SYGNQNISGG IDKFWLEGQL RISAVNQVEF DATA SEQUENCE LESLYLNKLS ASKENQLIVK EALVTEAAPE YLVHSKTGFS GVGTESNPGV DATA SEQUENCE AWWVGWVEKE TEVYFFAFNX DIDNESKLPL RKSIPTKIXE SEGII 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.864 3.960 -0.161 0.000 0.244 20 G C 0.000 174.901 174.900 0.002 0.000 0.946 20 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 21 S N -0.628 115.076 115.700 0.006 0.000 2.554 21 S HA 0.754 5.127 4.470 -0.161 0.000 0.278 21 S C -0.414 174.193 174.600 0.010 0.000 1.242 21 S CA -0.520 57.684 58.200 0.006 0.000 1.051 21 S CB 1.596 64.799 63.200 0.005 0.000 0.986 21 S HN 1.110 nan 8.310 nan 0.000 0.502 22 I N 1.913 122.486 120.570 0.005 0.000 2.498 22 I HA 0.484 4.558 4.170 -0.161 0.000 0.290 22 I C -1.144 174.963 176.117 -0.016 0.000 1.032 22 I CA -0.233 61.069 61.300 0.003 0.000 1.073 22 I CB 2.104 40.112 38.000 0.012 0.000 1.251 22 I HN 0.757 nan 8.210 nan 0.000 0.426 23 T N 5.844 120.375 114.554 -0.038 0.000 2.807 23 T HA 0.261 4.515 4.350 -0.161 0.000 0.279 23 T C -0.631 173.999 174.700 -0.117 0.000 0.993 23 T CA -0.405 61.654 62.100 -0.068 0.000 0.970 23 T CB 1.409 70.233 68.868 -0.073 0.000 0.950 23 T HN 0.588 nan 8.240 nan 0.000 0.441 24 E N 2.672 122.810 120.200 -0.104 0.000 2.259 24 E HA 0.147 4.401 4.350 -0.161 0.000 0.281 24 E C -0.320 176.168 176.600 -0.188 0.000 1.037 24 E CA -0.242 56.083 56.400 -0.125 0.000 0.854 24 E CB 0.464 30.121 29.700 -0.071 0.000 1.051 24 E HN 0.608 nan 8.360 nan 0.000 0.409 25 N N 3.274 121.795 118.700 -0.299 0.000 2.696 25 N HA 0.048 4.691 4.740 -0.161 0.000 0.246 25 N C 0.545 175.927 175.510 -0.213 0.000 1.057 25 N CA -0.156 52.668 53.050 -0.377 0.000 0.867 25 N CB 0.657 38.636 38.487 -0.847 0.000 1.141 25 N HN 0.512 nan 8.380 nan 0.000 0.517 26 T N -1.164 113.339 114.554 -0.085 0.000 2.977 26 T HA -0.177 4.076 4.350 -0.161 0.000 0.271 26 T C 1.941 176.688 174.700 0.078 0.000 1.105 26 T CA 1.387 63.490 62.100 0.005 0.000 1.116 26 T CB -0.261 68.607 68.868 0.000 0.000 0.878 26 T HN 0.436 nan 8.240 nan 0.000 0.509 27 S N -0.364 115.378 115.700 0.071 0.000 2.447 27 S HA -0.072 4.302 4.470 -0.161 0.000 0.233 27 S C 1.567 176.365 174.600 0.330 0.000 1.006 27 S CA 0.105 58.399 58.200 0.157 0.000 0.957 27 S CB -0.872 62.406 63.200 0.130 0.000 0.773 27 S HN 0.626 nan 8.310 nan 0.000 0.507 28 W N 2.937 124.322 121.300 0.142 0.000 2.421 28 W HA 0.203 4.765 4.660 -0.163 0.000 0.270 28 W C 1.724 178.433 176.519 0.317 0.000 1.233 28 W CA -0.306 57.171 57.345 0.220 0.000 1.226 28 W CB -1.201 28.430 29.460 0.285 0.000 1.121 28 W HN 0.367 nan 8.180 nan 0.000 0.579 29 N N 0.616 119.586 118.700 0.451 0.000 2.519 29 N HA -0.167 4.476 4.740 -0.161 0.000 0.186 29 N C 1.709 177.436 175.510 0.362 0.000 1.062 29 N CA 1.083 54.364 53.050 0.385 0.000 0.910 29 N CB -0.400 38.184 38.487 0.161 0.000 0.958 29 N HN 0.352 nan 8.380 nan 0.000 0.445 30 K N 1.426 121.992 120.400 0.276 0.000 2.044 30 K HA -0.159 4.065 4.320 -0.161 0.000 0.210 30 K C 1.116 177.793 176.600 0.128 0.000 1.049 30 K CA 1.206 57.595 56.287 0.170 0.000 0.927 30 K CB 0.175 32.755 32.500 0.133 0.000 0.713 30 K HN -0.007 nan 8.250 nan 0.000 0.443 31 E N -0.106 120.157 120.200 0.104 0.000 2.204 31 E HA -0.135 4.119 4.350 -0.161 0.000 0.194 31 E C 1.895 178.431 176.600 -0.107 0.000 0.989 31 E CA 0.986 57.339 56.400 -0.077 0.000 0.824 31 E CB -0.199 29.349 29.700 -0.253 0.000 0.756 31 E HN 0.387 nan 8.360 nan 0.000 0.477 32 F N 1.039 121.020 119.950 0.052 0.000 2.149 32 F HA -0.056 4.374 4.527 -0.162 0.000 0.294 32 F C 2.636 178.460 175.800 0.041 0.000 1.095 32 F CA 0.794 58.833 58.000 0.065 0.000 1.276 32 F CB -0.358 38.699 39.000 0.095 0.000 1.023 32 F HN -0.116 nan 8.300 nan 0.000 0.480 33 S N 0.342 116.186 115.700 0.239 0.000 2.359 33 S HA -0.245 4.129 4.470 -0.161 0.000 0.224 33 S C 2.375 177.022 174.600 0.077 0.000 1.035 33 S CA 1.182 59.462 58.200 0.134 0.000 1.018 33 S CB -0.844 62.422 63.200 0.110 0.000 0.876 33 S HN 0.368 nan 8.310 nan 0.000 0.448 34 A N 1.444 124.296 122.820 0.052 0.000 1.997 34 A HA -0.168 4.056 4.320 -0.161 0.000 0.221 34 A C 1.832 179.416 177.584 0.000 0.000 1.172 34 A CA 1.520 53.565 52.037 0.012 0.000 0.645 34 A CB -0.307 18.683 19.000 -0.016 0.000 0.813 34 A HN 0.417 nan 8.150 nan 0.000 0.454 35 E N -1.749 118.453 120.200 0.004 0.000 2.481 35 E HA 0.379 4.632 4.350 -0.161 0.000 0.198 35 E C 0.724 177.341 176.600 0.029 0.000 1.027 35 E CA 0.599 56.995 56.400 -0.006 0.000 0.900 35 E CB -0.058 29.617 29.700 -0.041 0.000 0.993 35 E HN 0.917 nan 8.360 nan 0.000 0.482 36 A N 0.650 123.505 122.820 0.058 0.000 2.791 36 A HA -0.173 4.050 4.320 -0.161 0.000 0.292 36 A C 0.279 177.915 177.584 0.087 0.000 1.487 36 A CA 0.616 52.693 52.037 0.067 0.000 0.760 36 A CB -2.260 16.764 19.000 0.040 0.000 1.031 36 A HN 0.069 nan 8.150 nan 0.000 0.503 37 V N 1.149 121.150 119.914 0.146 0.000 2.472 37 V HA 0.400 4.423 4.120 -0.161 0.000 0.290 37 V C 0.309 176.543 176.094 0.234 0.000 1.037 37 V CA -0.926 61.487 62.300 0.187 0.000 0.908 37 V CB 1.781 33.743 31.823 0.232 0.000 0.985 37 V HN 0.562 nan 8.190 nan 0.000 0.454 38 N N 3.536 122.311 118.700 0.125 0.000 2.457 38 N HA 0.668 5.312 4.740 -0.161 0.000 0.250 38 N C 0.104 175.609 175.510 -0.010 0.000 0.982 38 N CA 0.161 53.232 53.050 0.035 0.000 0.941 38 N CB 1.954 40.442 38.487 0.001 0.000 1.120 38 N HN 0.982 nan 8.380 nan 0.000 0.505 39 G N -0.343 108.399 108.800 -0.097 0.000 2.554 39 G HA2 0.531 4.394 3.960 -0.161 0.000 0.306 39 G HA3 0.531 4.394 3.960 -0.161 0.000 0.306 39 G C -1.773 172.894 174.900 -0.389 0.000 1.320 39 G CA -0.327 44.660 45.100 -0.188 0.000 0.800 39 G HN 0.332 nan 8.290 nan 0.000 0.481 40 V N -0.588 119.151 119.914 -0.290 0.000 3.049 40 V HA 0.861 4.884 4.120 -0.161 0.000 0.309 40 V C -2.004 174.244 176.094 0.257 0.000 1.148 40 V CA -0.906 61.343 62.300 -0.084 0.000 0.990 40 V CB 2.028 33.823 31.823 -0.046 0.000 1.039 40 V HN 1.030 nan 8.190 nan 0.000 0.430 41 F N 5.030 125.194 119.950 0.358 0.000 2.547 41 F HA 0.811 5.243 4.527 -0.159 0.000 0.316 41 F C -1.031 175.064 175.800 0.491 0.000 1.121 41 F CA -0.701 57.617 58.000 0.531 0.000 0.911 41 F CB 2.081 41.468 39.000 0.644 0.000 1.179 41 F HN 0.332 nan 8.300 nan 0.000 0.443 42 V N 6.963 126.820 119.914 -0.094 0.000 2.487 42 V HA 0.579 4.603 4.120 -0.161 0.000 0.298 42 V C -1.306 174.617 176.094 -0.285 0.000 1.028 42 V CA -0.722 61.555 62.300 -0.037 0.000 0.860 42 V CB 1.630 33.506 31.823 0.089 0.000 0.991 42 V HN 0.657 nan 8.190 nan 0.000 0.427 43 L N 6.026 127.218 121.223 -0.050 0.000 2.406 43 L HA 0.776 5.020 4.340 -0.161 0.000 0.272 43 L C -0.798 176.208 176.870 0.227 0.000 0.980 43 L CA 0.176 55.044 54.840 0.046 0.000 0.831 43 L CB 1.479 43.601 42.059 0.104 0.000 1.253 43 L HN 0.777 nan 8.230 nan 0.000 0.406 44 c N 3.785 122.546 118.600 0.268 0.000 2.455 44 c HA 0.554 5.027 4.570 -0.161 0.000 0.320 44 c C -0.228 174.039 174.090 0.295 0.000 1.226 44 c CA -1.077 55.414 56.329 0.269 0.000 1.569 44 c CB 1.438 44.098 42.510 0.251 0.000 2.200 44 c HN 0.809 nan 8.230 nan 0.000 0.491 45 K N 1.823 122.355 120.400 0.220 0.000 2.263 45 K HA 0.238 4.462 4.320 -0.161 0.000 0.272 45 K C 1.051 177.654 176.600 0.005 0.000 1.033 45 K CA -0.050 56.271 56.287 0.056 0.000 0.884 45 K CB 1.072 33.648 32.500 0.128 0.000 1.107 45 K HN 0.754 nan 8.250 nan 0.000 0.460 46 S N 2.382 118.034 115.700 -0.081 0.000 2.370 46 S HA -0.095 4.278 4.470 -0.161 0.000 0.226 46 S C 0.557 175.149 174.600 -0.013 0.000 1.033 46 S CA 1.374 59.589 58.200 0.024 0.000 1.011 46 S CB -0.016 63.179 63.200 -0.007 0.000 0.852 46 S HN 0.675 nan 8.310 nan 0.000 0.457 47 S N 1.333 116.989 115.700 -0.073 0.000 3.870 47 S HA 0.258 4.632 4.470 -0.161 0.000 0.198 47 S C 0.616 175.214 174.600 -0.003 0.000 1.336 47 S CA 0.372 58.550 58.200 -0.037 0.000 1.049 47 S CB -0.355 62.812 63.200 -0.055 0.000 1.412 47 S HN 0.739 nan 8.310 nan 0.000 0.448 48 S N -0.822 114.886 115.700 0.013 0.000 3.395 48 S HA -0.023 4.350 4.470 -0.161 0.000 0.110 48 S C 0.203 174.820 174.600 0.028 0.000 0.765 48 S CA -0.433 57.782 58.200 0.025 0.000 1.525 48 S CB -0.461 62.762 63.200 0.039 0.000 0.923 48 S HN 0.269 nan 8.310 nan 0.000 0.657 49 K N 1.330 121.749 120.400 0.033 0.000 3.130 49 K HA -0.142 4.082 4.320 -0.161 0.000 0.282 49 K C 0.043 176.665 176.600 0.036 0.000 1.145 49 K CA 1.328 57.633 56.287 0.030 0.000 0.831 49 K CB -2.986 29.521 32.500 0.012 0.000 1.226 49 K HN 1.150 nan 8.250 nan 0.000 0.478 50 S N -1.189 114.543 115.700 0.053 0.000 2.537 50 S HA 0.748 5.122 4.470 -0.161 0.000 0.301 50 S C 0.286 174.937 174.600 0.085 0.000 1.092 50 S CA -0.808 57.425 58.200 0.055 0.000 1.048 50 S CB 2.528 65.758 63.200 0.050 0.000 1.053 50 S HN 0.243 nan 8.310 nan 0.000 0.501 51 c N 1.294 119.937 118.600 0.071 0.000 2.779 51 c HA 1.014 5.488 4.570 -0.161 0.000 0.314 51 c C 0.386 174.512 174.090 0.060 0.000 1.231 51 c CA -0.493 55.892 56.329 0.094 0.000 1.652 51 c CB 1.083 43.642 42.510 0.082 0.000 2.198 51 c HN 1.201 nan 8.230 nan 0.000 0.483 52 A N 0.844 123.714 122.820 0.083 0.000 2.469 52 A HA 0.966 5.189 4.320 -0.161 0.000 0.299 52 A C -0.639 176.955 177.584 0.017 0.000 1.098 52 A CA -0.346 51.653 52.037 -0.064 0.000 0.737 52 A CB 1.878 20.742 19.000 -0.226 0.000 1.312 52 A HN 0.927 nan 8.150 nan 0.000 0.414 53 T N -0.494 113.986 114.554 -0.122 0.000 2.885 53 T HA 0.321 4.574 4.350 -0.161 0.000 0.322 53 T C 0.326 175.058 174.700 0.053 0.000 1.387 53 T CA -0.014 62.170 62.100 0.140 0.000 1.041 53 T CB 1.021 69.962 68.868 0.123 0.000 1.287 53 T HN 0.858 nan 8.240 nan 0.000 0.491 54 N N 1.876 120.766 118.700 0.316 0.000 2.416 54 N HA 0.014 4.658 4.740 -0.161 0.000 0.177 54 N C -0.153 175.371 175.510 0.023 0.000 1.036 54 N CA 0.474 53.642 53.050 0.197 0.000 0.901 54 N CB 0.351 39.024 38.487 0.310 0.000 0.976 54 N HN 0.614 nan 8.380 nan 0.000 0.444 55 D N 0.245 120.654 120.400 0.015 0.000 2.323 55 D HA 0.084 4.628 4.640 -0.161 0.000 0.242 55 D C 0.625 176.925 176.300 -0.000 0.000 1.347 55 D CA -0.563 53.421 54.000 -0.026 0.000 0.988 55 D CB 1.290 42.040 40.800 -0.083 0.000 1.314 55 D HN -0.073 nan 8.370 nan 0.000 0.564 56 L N 4.555 125.775 121.223 -0.005 0.000 2.042 56 L HA -0.078 4.166 4.340 -0.161 0.000 0.210 56 L C 2.114 178.988 176.870 0.008 0.000 1.076 56 L CA 2.716 57.558 54.840 0.003 0.000 0.749 56 L CB -0.499 41.555 42.059 -0.008 0.000 0.893 56 L HN 0.476 nan 8.230 nan 0.000 0.432 57 A N -0.445 122.375 122.820 -0.001 0.000 1.877 57 A HA -0.268 3.956 4.320 -0.161 0.000 0.216 57 A C 2.563 180.154 177.584 0.012 0.000 1.186 57 A CA 1.937 53.974 52.037 0.001 0.000 0.620 57 A CB -0.676 18.321 19.000 -0.006 0.000 0.822 57 A HN 0.518 nan 8.150 nan 0.000 0.443 58 R N -0.527 119.984 120.500 0.018 0.000 2.189 58 R HA 0.060 4.304 4.340 -0.161 0.000 0.218 58 R C 2.112 178.462 176.300 0.083 0.000 1.074 58 R CA 1.061 57.195 56.100 0.055 0.000 0.991 58 R CB -0.330 29.988 30.300 0.030 0.000 0.883 58 R HN 0.440 nan 8.270 nan 0.000 0.457 59 A N -0.259 122.599 122.820 0.063 0.000 1.972 59 A HA -0.088 4.136 4.320 -0.161 0.000 0.219 59 A C 1.930 179.569 177.584 0.092 0.000 1.169 59 A CA 1.755 53.845 52.037 0.089 0.000 0.635 59 A CB -0.183 18.862 19.000 0.076 0.000 0.810 59 A HN 0.341 nan 8.150 nan 0.000 0.446 60 S N -1.209 114.525 115.700 0.056 0.000 2.556 60 S HA 0.129 4.503 4.470 -0.161 0.000 0.216 60 S C 0.751 175.355 174.600 0.008 0.000 0.970 60 S CA -0.198 58.024 58.200 0.036 0.000 0.912 60 S CB -0.063 63.146 63.200 0.015 0.000 0.790 60 S HN 0.592 nan 8.310 nan 0.000 0.504 61 K N 2.387 122.785 120.400 -0.003 0.000 2.270 61 K HA 0.125 4.349 4.320 -0.161 0.000 0.276 61 K C -0.505 175.962 176.600 -0.221 0.000 1.023 61 K CA -0.054 56.148 56.287 -0.141 0.000 0.955 61 K CB 0.511 32.900 32.500 -0.185 0.000 0.975 61 K HN 0.181 nan 8.250 nan 0.000 0.471 62 E N 2.680 122.691 120.200 -0.315 0.000 2.231 62 E HA 0.233 4.487 4.350 -0.161 0.000 0.277 62 E C -1.211 175.145 176.600 -0.405 0.000 0.999 62 E CA -0.612 55.675 56.400 -0.189 0.000 0.827 62 E CB 1.047 30.707 29.700 -0.068 0.000 1.101 62 E HN 0.393 nan 8.360 nan 0.000 0.393 63 Y N 0.239 120.686 120.300 0.246 0.000 2.609 63 Y HA 0.295 4.747 4.550 -0.162 0.000 0.342 63 Y C 0.014 176.136 175.900 0.370 0.000 1.058 63 Y CA -1.089 57.169 58.100 0.263 0.000 1.055 63 Y CB 1.039 39.624 38.460 0.208 0.000 1.292 63 Y HN 0.342 nan 8.280 nan 0.000 0.476 64 L N 4.690 126.203 121.223 0.484 0.000 2.540 64 L HA 0.003 4.247 4.340 -0.161 0.000 0.276 64 L C -1.310 175.887 176.870 0.546 0.000 1.212 64 L CA -0.831 54.242 54.840 0.390 0.000 0.893 64 L CB 0.701 42.931 42.059 0.285 0.000 1.138 64 L HN 0.515 nan 8.230 nan 0.000 0.491 65 P HA -0.086 nan 4.420 nan 0.000 0.229 65 P C 0.717 178.118 177.300 0.168 0.000 1.160 65 P CA 1.161 64.344 63.100 0.138 0.000 0.777 65 P CB 0.311 32.143 31.700 0.221 0.000 0.814 66 A N 0.393 123.411 122.820 0.329 0.000 5.700 66 A HA -0.256 3.968 4.320 -0.161 0.000 0.288 66 A C 1.749 179.558 177.584 0.376 0.000 2.009 66 A CA 1.642 53.884 52.037 0.343 0.000 0.716 66 A CB -2.399 16.825 19.000 0.374 0.000 1.208 66 A HN 0.192 nan 8.150 nan 0.000 0.371 67 S N 0.420 116.293 115.700 0.288 0.000 2.603 67 S HA 0.031 4.405 4.470 -0.161 0.000 0.229 67 S C 1.797 176.408 174.600 0.019 0.000 0.972 67 S CA 1.763 60.059 58.200 0.160 0.000 0.935 67 S CB -0.740 62.549 63.200 0.148 0.000 0.769 67 S HN 1.561 nan 8.310 nan 0.000 0.536 68 T N -0.602 113.964 114.554 0.020 0.000 3.007 68 T HA 0.044 4.298 4.350 -0.161 0.000 0.270 68 T C 0.596 175.232 174.700 -0.105 0.000 1.107 68 T CA 0.148 62.205 62.100 -0.072 0.000 1.118 68 T CB -0.496 68.230 68.868 -0.236 0.000 0.889 68 T HN 0.245 nan 8.240 nan 0.000 0.506 72 P HA -0.099 nan 4.420 nan 0.000 0.219 72 P C 1.064 178.110 177.300 -0.423 0.000 1.150 72 P CA 1.716 64.592 63.100 -0.374 0.000 0.814 72 P CB -0.087 31.084 31.700 -0.881 0.000 0.787 73 N N 0.663 118.898 118.700 -0.775 0.000 2.120 73 N HA -0.135 4.508 4.740 -0.161 0.000 0.188 73 N C 1.844 177.303 175.510 -0.085 0.000 1.024 73 N CA 1.720 54.514 53.050 -0.426 0.000 0.852 73 N CB -0.851 37.366 38.487 -0.450 0.000 1.003 73 N HN 0.009 nan 8.380 nan 0.000 0.424 74 A N 0.732 123.552 122.820 0.001 0.000 1.877 74 A HA -0.067 4.157 4.320 -0.161 0.000 0.216 74 A C 2.424 180.014 177.584 0.011 0.000 1.186 74 A CA 1.159 53.273 52.037 0.127 0.000 0.620 74 A CB -0.736 18.353 19.000 0.149 0.000 0.822 74 A HN 0.345 nan 8.150 nan 0.000 0.443 75 I N -0.292 120.265 120.570 -0.021 0.000 2.179 75 I HA -0.273 3.801 4.170 -0.161 0.000 0.242 75 I C 2.289 178.366 176.117 -0.066 0.000 1.088 75 I CA 1.437 62.729 61.300 -0.013 0.000 1.357 75 I CB -0.362 37.649 38.000 0.018 0.000 1.051 75 I HN 0.296 nan 8.210 nan 0.000 0.409 76 I N 0.686 121.190 120.570 -0.109 0.000 2.286 76 I HA -0.204 3.870 4.170 -0.161 0.000 0.248 76 I C 2.677 178.650 176.117 -0.240 0.000 1.115 76 I CA 1.536 62.628 61.300 -0.347 0.000 1.392 76 I CB -0.887 36.945 38.000 -0.279 0.000 1.065 76 I HN 0.277 nan 8.210 nan 0.000 0.418 77 G N 1.091 109.825 108.800 -0.111 0.000 2.421 77 G HA2 -0.196 3.668 3.960 -0.161 0.000 0.216 77 G HA3 -0.196 3.668 3.960 -0.161 0.000 0.216 77 G C 1.712 176.579 174.900 -0.054 0.000 1.171 77 G CA 0.557 45.620 45.100 -0.062 0.000 0.775 77 G HN 0.254 nan 8.290 nan 0.000 0.543 78 L N -0.160 121.033 121.223 -0.050 0.000 2.027 78 L HA -0.022 4.222 4.340 -0.161 0.000 0.206 78 L C 2.796 179.634 176.870 -0.054 0.000 1.074 78 L CA 1.438 56.256 54.840 -0.037 0.000 0.745 78 L CB -0.331 41.713 42.059 -0.025 0.000 0.898 78 L HN 0.217 nan 8.230 nan 0.000 0.433 79 E N 0.120 120.256 120.200 -0.107 0.000 2.077 79 E HA -0.212 4.042 4.350 -0.161 0.000 0.193 79 E C 2.031 178.592 176.600 -0.065 0.000 0.989 79 E CA 1.925 58.261 56.400 -0.106 0.000 0.800 79 E CB -0.086 29.458 29.700 -0.260 0.000 0.746 79 E HN 0.502 nan 8.360 nan 0.000 0.452 80 T N -3.823 110.669 114.554 -0.103 0.000 3.113 80 T HA 0.196 4.450 4.350 -0.161 0.000 0.256 80 T C 1.588 176.291 174.700 0.004 0.000 1.131 80 T CA 0.701 62.794 62.100 -0.012 0.000 1.074 80 T CB 0.091 68.956 68.868 -0.006 0.000 0.944 80 T HN 0.339 nan 8.240 nan 0.000 0.516 81 G N 0.268 109.062 108.800 -0.010 0.000 2.176 81 G HA2 -0.319 3.545 3.960 -0.161 0.000 0.253 81 G HA3 -0.319 3.545 3.960 -0.161 0.000 0.253 81 G C 0.931 175.832 174.900 0.001 0.000 0.979 81 G CA 0.222 45.321 45.100 -0.001 0.000 0.641 81 G HN 0.499 nan 8.290 nan 0.000 0.530 82 V N 0.695 120.611 119.914 0.004 0.000 2.332 82 V HA 0.012 4.036 4.120 -0.161 0.000 0.248 82 V C 1.721 177.829 176.094 0.024 0.000 1.055 82 V CA 1.981 64.291 62.300 0.016 0.000 1.038 82 V CB -0.186 31.648 31.823 0.019 0.000 0.651 82 V HN 0.512 nan 8.190 nan 0.000 0.450 83 I N 0.491 121.075 120.570 0.023 0.000 2.291 83 I HA 0.139 4.213 4.170 -0.161 0.000 0.290 83 I C 1.280 177.391 176.117 -0.009 0.000 1.050 83 I CA -0.103 61.220 61.300 0.038 0.000 1.245 83 I CB 1.044 39.094 38.000 0.085 0.000 1.405 83 I HN 0.129 nan 8.210 nan 0.000 0.478 84 K N 4.390 124.766 120.400 -0.040 0.000 2.089 84 K HA -0.198 4.025 4.320 -0.161 0.000 0.210 84 K C 0.180 176.764 176.600 -0.028 0.000 1.048 84 K CA 1.565 57.830 56.287 -0.036 0.000 0.926 84 K CB -0.170 32.300 32.500 -0.049 0.000 0.714 84 K HN 0.837 nan 8.250 nan 0.000 0.448 85 N N -2.983 115.692 118.700 -0.042 0.000 3.356 85 N HA -0.090 4.554 4.740 -0.161 0.000 0.246 85 N C -0.038 175.414 175.510 -0.097 0.000 1.480 85 N CA -0.509 52.511 53.050 -0.050 0.000 0.877 85 N CB 0.424 38.902 38.487 -0.014 0.000 1.431 85 N HN -0.018 nan 8.380 nan 0.000 0.500 86 E N -0.867 119.215 120.200 -0.197 0.000 2.265 86 E HA -0.240 4.014 4.350 -0.161 0.000 0.196 86 E C -0.011 176.409 176.600 -0.300 0.000 0.996 86 E CA 1.418 57.657 56.400 -0.269 0.000 0.832 86 E CB -0.514 28.962 29.700 -0.374 0.000 0.756 86 E HN 0.733 nan 8.360 nan 0.000 0.491 87 H N 0.173 119.232 119.070 -0.018 0.000 2.526 87 H HA 0.156 4.618 4.556 -0.158 0.000 0.274 87 H C 0.261 175.536 175.328 -0.089 0.000 0.999 87 H CA -0.245 55.783 56.048 -0.033 0.000 1.157 87 H CB 0.191 29.936 29.762 -0.028 0.000 1.407 87 H HN 0.164 nan 8.280 nan 0.000 0.568 88 Q N 1.689 121.438 119.800 -0.085 0.000 2.330 88 Q HA 0.111 4.355 4.340 -0.161 0.000 0.279 88 Q C -0.774 174.985 176.000 -0.402 0.000 1.024 88 Q CA -0.121 55.512 55.803 -0.282 0.000 0.900 88 Q CB 0.663 29.126 28.738 -0.459 0.000 1.221 88 Q HN 0.137 nan 8.270 nan 0.000 0.396 89 V N 5.579 125.271 119.914 -0.370 0.000 2.398 89 V HA 0.284 4.308 4.120 -0.161 0.000 0.286 89 V C -0.759 175.109 176.094 -0.377 0.000 1.026 89 V CA -0.489 61.662 62.300 -0.248 0.000 0.868 89 V CB 0.926 32.706 31.823 -0.072 0.000 0.982 89 V HN 0.629 nan 8.190 nan 0.000 0.443 90 F N 4.885 124.840 119.950 0.010 0.000 2.368 90 F HA 0.417 4.846 4.527 -0.163 0.000 0.362 90 F C 0.895 176.732 175.800 0.061 0.000 1.137 90 F CA -0.752 57.252 58.000 0.007 0.000 1.161 90 F CB 0.585 39.561 39.000 -0.040 0.000 1.265 90 F HN 0.258 nan 8.300 nan 0.000 0.530 91 K N 2.300 122.802 120.400 0.170 0.000 2.350 91 K HA -0.018 4.206 4.320 -0.161 0.000 0.279 91 K C -0.513 176.248 176.600 0.268 0.000 1.027 91 K CA -0.365 56.031 56.287 0.181 0.000 0.969 91 K CB 0.809 33.367 32.500 0.096 0.000 0.954 91 K HN 0.638 nan 8.250 nan 0.000 0.474 92 W N 5.247 126.598 121.300 0.085 0.000 2.311 92 W HA 0.061 4.624 4.660 -0.161 0.000 0.310 92 W C 0.554 177.113 176.519 0.067 0.000 1.274 92 W CA -0.920 56.477 57.345 0.086 0.000 1.215 92 W CB 0.480 29.997 29.460 0.095 0.000 1.227 92 W HN 0.680 nan 8.180 nan 0.000 0.523 93 D N 2.961 123.276 120.400 -0.142 0.000 2.363 93 D HA 0.048 4.592 4.640 -0.161 0.000 0.226 93 D C 1.692 177.595 176.300 -0.661 0.000 1.020 93 D CA 0.818 54.645 54.000 -0.288 0.000 0.892 93 D CB -0.342 40.394 40.800 -0.108 0.000 0.900 93 D HN 0.793 nan 8.370 nan 0.000 0.531 94 G N -0.381 107.427 108.800 -1.653 0.000 2.217 94 G HA2 -0.306 3.558 3.960 -0.161 0.000 0.246 94 G HA3 -0.306 3.558 3.960 -0.161 0.000 0.246 94 G C 0.296 174.680 174.900 -0.860 0.000 0.990 94 G CA 0.173 44.185 45.100 -1.814 0.000 0.627 94 G HN 0.418 nan 8.290 nan 0.000 0.522 95 K N 1.652 121.840 120.400 -0.352 0.000 2.295 95 K HA 0.533 4.757 4.320 -0.161 0.000 0.270 95 K C -2.198 174.647 176.600 0.409 0.000 1.011 95 K CA -1.938 54.388 56.287 0.065 0.000 0.953 95 K CB 0.389 32.934 32.500 0.074 0.000 0.956 95 K HN 0.098 nan 8.250 nan 0.000 0.477 96 P HA 0.042 nan 4.420 nan 0.000 0.265 96 P C -0.739 176.739 177.300 0.297 0.000 1.193 96 P CA 0.298 63.584 63.100 0.311 0.000 0.765 96 P CB 0.620 32.429 31.700 0.181 0.000 0.823 97 R N 1.995 122.654 120.500 0.264 0.000 2.832 97 R HA 0.715 4.958 4.340 -0.161 0.000 0.271 97 R C 0.199 176.598 176.300 0.165 0.000 0.996 97 R CA -1.045 55.216 56.100 0.269 0.000 0.977 97 R CB 1.704 32.197 30.300 0.322 0.000 1.168 97 R HN 0.480 nan 8.270 nan 0.000 0.482 101 Q N 0.602 120.229 119.800 -0.289 0.000 2.439 101 Q HA -0.093 4.151 4.340 -0.161 0.000 0.211 101 Q C 0.491 176.507 176.000 0.028 0.000 0.978 101 Q CA 1.125 56.842 55.803 -0.144 0.000 0.897 101 Q CB -0.082 28.590 28.738 -0.110 0.000 0.956 101 Q HN 0.351 nan 8.270 nan 0.000 0.483 102 W N 1.546 122.749 121.300 -0.161 0.000 3.211 102 W HA 0.254 4.818 4.660 -0.159 0.000 0.292 102 W C -0.058 176.206 176.519 -0.424 0.000 1.268 102 W CA -0.558 56.678 57.345 -0.182 0.000 1.702 102 W CB 0.161 29.562 29.460 -0.099 0.000 1.092 102 W HN 0.171 nan 8.180 nan 0.000 0.643 103 E N 2.349 122.267 120.200 -0.469 0.000 1.979 103 E HA 0.240 4.494 4.350 -0.161 0.000 0.285 103 E C 0.318 176.227 176.600 -1.153 0.000 1.188 103 E CA 0.080 55.625 56.400 -1.425 0.000 1.214 103 E CB -0.313 28.617 29.700 -1.283 0.000 1.210 103 E HN 0.211 nan 8.360 nan 0.000 0.477 104 R N -0.386 119.776 120.500 -0.563 0.000 2.828 104 R HA 0.236 4.480 4.340 -0.161 0.000 0.280 104 R C -1.679 174.712 176.300 0.150 0.000 1.020 104 R CA -1.051 55.029 56.100 -0.033 0.000 0.855 104 R CB 0.420 30.699 30.300 -0.035 0.000 1.278 104 R HN -0.147 nan 8.270 nan 0.000 0.495 105 D N 1.051 121.577 120.400 0.210 0.000 2.382 105 D HA 0.416 4.959 4.640 -0.161 0.000 0.245 105 D C -0.302 176.095 176.300 0.162 0.000 1.120 105 D CA 0.285 54.405 54.000 0.201 0.000 0.890 105 D CB 0.857 41.754 40.800 0.162 0.000 1.201 105 D HN 0.334 nan 8.370 nan 0.000 0.433 106 L N 0.778 122.118 121.223 0.196 0.000 2.393 106 L HA 0.392 4.636 4.340 -0.161 0.000 0.260 106 L C 0.691 177.717 176.870 0.261 0.000 1.002 106 L CA -0.893 54.063 54.840 0.193 0.000 0.818 106 L CB 2.243 44.403 42.059 0.168 0.000 1.369 106 L HN 0.372 nan 8.230 nan 0.000 0.412 107 T N -1.736 112.944 114.554 0.209 0.000 2.824 107 T HA 0.256 4.509 4.350 -0.161 0.000 0.277 107 T C 0.837 175.723 174.700 0.310 0.000 0.975 107 T CA -0.617 61.614 62.100 0.218 0.000 0.966 107 T CB 1.086 70.037 68.868 0.138 0.000 1.054 107 T HN 0.467 nan 8.240 nan 0.000 0.533 108 L N 0.301 121.719 121.223 0.326 0.000 2.042 108 L HA 0.038 4.282 4.340 -0.161 0.000 0.210 108 L C 2.875 179.854 176.870 0.182 0.000 1.076 108 L CA 1.836 56.862 54.840 0.309 0.000 0.749 108 L CB -0.893 41.317 42.059 0.252 0.000 0.893 108 L HN 0.836 nan 8.230 nan 0.000 0.432 109 R N -0.805 119.778 120.500 0.138 0.000 2.075 109 R HA -0.107 4.136 4.340 -0.161 0.000 0.232 109 R C 2.176 178.537 176.300 0.103 0.000 1.126 109 R CA 1.332 57.492 56.100 0.101 0.000 0.963 109 R CB -0.776 29.568 30.300 0.073 0.000 0.858 109 R HN 0.533 nan 8.270 nan 0.000 0.435 110 G N 0.162 109.031 108.800 0.115 0.000 2.446 110 G HA2 -0.299 3.565 3.960 -0.161 0.000 0.217 110 G HA3 -0.299 3.565 3.960 -0.161 0.000 0.217 110 G C 1.539 176.508 174.900 0.115 0.000 1.168 110 G CA 0.852 46.018 45.100 0.110 0.000 0.771 110 G HN 0.487 nan 8.290 nan 0.000 0.551 111 A N 0.556 123.448 122.820 0.120 0.000 1.902 111 A HA 0.036 4.260 4.320 -0.161 0.000 0.217 111 A C 2.424 180.101 177.584 0.155 0.000 1.181 111 A CA 1.364 53.461 52.037 0.101 0.000 0.623 111 A CB -0.335 18.646 19.000 -0.032 0.000 0.818 111 A HN 0.399 nan 8.150 nan 0.000 0.443 112 I N -0.744 119.925 120.570 0.166 0.000 2.202 112 I HA -0.238 3.836 4.170 -0.161 0.000 0.242 112 I C 2.690 178.823 176.117 0.026 0.000 1.091 112 I CA 1.093 62.410 61.300 0.029 0.000 1.368 112 I CB -0.339 37.679 38.000 0.030 0.000 1.058 112 I HN 0.330 nan 8.210 nan 0.000 0.410 113 Q N 0.278 120.117 119.800 0.064 0.000 2.124 113 Q HA -0.136 4.107 4.340 -0.161 0.000 0.202 113 Q C 2.129 178.189 176.000 0.101 0.000 0.977 113 Q CA 1.772 57.618 55.803 0.072 0.000 0.850 113 Q CB -0.354 28.423 28.738 0.066 0.000 0.901 113 Q HN 0.594 nan 8.270 nan 0.000 0.429 114 V N -3.117 116.877 119.914 0.132 0.000 3.596 114 V HA 0.250 4.274 4.120 -0.161 0.000 0.289 114 V C 0.694 176.972 176.094 0.306 0.000 1.336 114 V CA 0.376 62.803 62.300 0.211 0.000 1.137 114 V CB 0.190 32.163 31.823 0.251 0.000 0.966 114 V HN 0.202 nan 8.190 nan 0.000 0.428 115 S N 0.911 116.705 115.700 0.157 0.000 3.608 115 S HA -0.207 4.167 4.470 -0.161 0.000 0.382 115 S C 0.633 175.187 174.600 -0.077 0.000 0.945 115 S CA 0.481 58.734 58.200 0.088 0.000 1.256 115 S CB -1.482 61.840 63.200 0.203 0.000 0.913 115 S HN 2.081 nan 8.310 nan 0.000 0.518 116 A N 2.326 124.951 122.820 -0.325 0.000 2.906 116 A HA 0.488 4.712 4.320 -0.161 0.000 0.289 116 A C 1.479 178.594 177.584 -0.782 0.000 1.675 116 A CA 0.174 51.579 52.037 -1.053 0.000 1.372 116 A CB -0.067 18.631 19.000 -0.503 0.000 1.091 116 A HN 0.811 nan 8.150 nan 0.000 0.579 117 V N 3.803 123.092 119.914 -1.041 0.000 2.250 117 V HA -0.243 3.780 4.120 -0.161 0.000 0.253 117 V C 0.217 176.179 176.094 -0.219 0.000 1.065 117 V CA 2.824 64.872 62.300 -0.421 0.000 1.039 117 V CB -1.420 30.191 31.823 -0.353 0.000 0.647 117 V HN 0.736 nan 8.190 nan 0.000 0.446 118 P HA -0.131 nan 4.420 nan 0.000 0.217 118 P C 1.837 179.096 177.300 -0.067 0.000 1.148 118 P CA 1.561 64.607 63.100 -0.090 0.000 0.828 118 P CB -0.102 31.593 31.700 -0.007 0.000 0.783 119 V N -0.998 118.817 119.914 -0.164 0.000 2.295 119 V HA -0.194 3.829 4.120 -0.161 0.000 0.246 119 V C 2.449 178.315 176.094 -0.380 0.000 1.049 119 V CA 1.782 63.910 62.300 -0.286 0.000 1.024 119 V CB -1.420 30.112 31.823 -0.485 0.000 0.648 119 V HN -0.061 nan 8.190 nan 0.000 0.447 120 F N -0.140 119.673 119.950 -0.229 0.000 2.456 120 F HA -0.062 4.367 4.527 -0.164 0.000 0.298 120 F C 2.506 178.329 175.800 0.038 0.000 1.104 120 F CA 0.957 58.859 58.000 -0.163 0.000 1.435 120 F CB -0.250 38.620 39.000 -0.217 0.000 1.078 120 F HN 0.149 nan 8.300 nan 0.000 0.546 121 Q N -0.388 119.573 119.800 0.268 0.000 2.119 121 Q HA -0.248 3.996 4.340 -0.161 0.000 0.201 121 Q C 2.108 178.214 176.000 0.176 0.000 0.972 121 Q CA 1.398 57.387 55.803 0.311 0.000 0.847 121 Q CB -0.222 28.610 28.738 0.157 0.000 0.903 121 Q HN 0.275 nan 8.270 nan 0.000 0.433 122 Q N 1.021 120.867 119.800 0.078 0.000 2.119 122 Q HA -0.090 4.154 4.340 -0.161 0.000 0.201 122 Q C 1.701 177.729 176.000 0.046 0.000 0.972 122 Q CA 1.314 57.153 55.803 0.059 0.000 0.847 122 Q CB -0.121 28.642 28.738 0.043 0.000 0.903 122 Q HN 0.401 nan 8.270 nan 0.000 0.433 123 I N 0.063 120.618 120.570 -0.024 0.000 2.226 123 I HA -0.284 3.790 4.170 -0.161 0.000 0.245 123 I C 2.161 178.311 176.117 0.055 0.000 1.100 123 I CA 1.053 62.329 61.300 -0.039 0.000 1.374 123 I CB -0.493 37.373 38.000 -0.223 0.000 1.057 123 I HN 0.291 nan 8.210 nan 0.000 0.413 124 A N 0.840 123.737 122.820 0.129 0.000 1.902 124 A HA -0.207 4.017 4.320 -0.161 0.000 0.217 124 A C 2.377 180.090 177.584 0.215 0.000 1.181 124 A CA 1.459 53.635 52.037 0.231 0.000 0.623 124 A CB -0.562 18.684 19.000 0.410 0.000 0.818 124 A HN 0.316 nan 8.150 nan 0.000 0.443 125 R N -0.331 120.276 120.500 0.177 0.000 2.091 125 R HA -0.151 4.093 4.340 -0.161 0.000 0.238 125 R C 2.120 178.483 176.300 0.104 0.000 1.136 125 R CA 1.692 57.874 56.100 0.137 0.000 0.959 125 R CB -0.350 30.014 30.300 0.107 0.000 0.856 125 R HN 0.684 nan 8.270 nan 0.000 0.437 126 E N 0.114 120.366 120.200 0.087 0.000 2.106 126 E HA -0.127 4.126 4.350 -0.161 0.000 0.192 126 E C 2.086 178.727 176.600 0.068 0.000 0.984 126 E CA 1.095 57.535 56.400 0.067 0.000 0.806 126 E CB 0.048 29.780 29.700 0.055 0.000 0.750 126 E HN 0.088 nan 8.360 nan 0.000 0.458 127 V N 0.463 120.425 119.914 0.080 0.000 2.287 127 V HA -0.138 3.886 4.120 -0.161 0.000 0.248 127 V C 1.182 177.331 176.094 0.091 0.000 1.053 127 V CA 1.485 63.834 62.300 0.081 0.000 1.027 127 V CB -1.063 30.817 31.823 0.094 0.000 0.646 127 V HN 0.551 nan 8.190 nan 0.000 0.447 128 G N -0.655 108.211 108.800 0.110 0.000 2.690 128 G HA2 -0.161 3.703 3.960 -0.161 0.000 0.686 128 G HA3 -0.161 3.703 3.960 -0.161 0.000 0.686 128 G C -0.021 174.931 174.900 0.087 0.000 1.277 128 G CA 0.060 45.216 45.100 0.093 0.000 0.799 128 G HN 0.299 nan 8.290 nan 0.000 0.613 129 E N -0.318 119.917 120.200 0.060 0.000 2.058 129 E HA -0.053 4.201 4.350 -0.161 0.000 0.194 129 E C 2.804 179.403 176.600 -0.002 0.000 0.997 129 E CA 1.762 58.172 56.400 0.017 0.000 0.801 129 E CB -0.170 29.531 29.700 0.001 0.000 0.746 129 E HN 0.538 nan 8.360 nan 0.000 0.450 130 V N 1.118 121.036 119.914 0.007 0.000 2.255 130 V HA -0.245 3.778 4.120 -0.161 0.000 0.247 130 V C 1.396 177.491 176.094 0.002 0.000 1.051 130 V CA 1.610 63.907 62.300 -0.006 0.000 1.018 130 V CB -0.433 31.389 31.823 -0.002 0.000 0.641 130 V HN 0.197 nan 8.190 nan 0.000 0.445 134 K N -0.223 120.104 120.400 -0.122 0.000 2.044 134 K HA -0.180 4.044 4.320 -0.161 0.000 0.210 134 K C 1.345 177.717 176.600 -0.381 0.000 1.049 134 K CA 1.936 58.075 56.287 -0.246 0.000 0.927 134 K CB -0.270 32.043 32.500 -0.311 0.000 0.713 134 K HN 0.294 nan 8.250 nan 0.000 0.443 135 Y N 1.000 121.133 120.300 -0.277 0.000 2.314 135 Y HA -0.069 4.381 4.550 -0.167 0.000 0.293 135 Y C 2.054 177.540 175.900 -0.690 0.000 1.129 135 Y CA 0.906 58.652 58.100 -0.590 0.000 1.201 135 Y CB -0.007 38.069 38.460 -0.640 0.000 0.999 135 Y HN 0.027 nan 8.280 nan 0.000 0.541 136 L N -0.019 121.096 121.223 -0.180 0.000 2.217 136 L HA -0.192 4.052 4.340 -0.161 0.000 0.211 136 L C 2.471 179.360 176.870 0.032 0.000 1.107 136 L CA 1.315 56.147 54.840 -0.013 0.000 0.783 136 L CB -0.418 41.697 42.059 0.092 0.000 0.919 136 L HN 0.178 nan 8.230 nan 0.000 0.442 137 K N 1.095 121.464 120.400 -0.051 0.000 2.057 137 K HA -0.169 4.055 4.320 -0.161 0.000 0.206 137 K C 2.035 178.633 176.600 -0.004 0.000 1.050 137 K CA 1.223 57.497 56.287 -0.023 0.000 0.935 137 K CB 0.120 32.581 32.500 -0.064 0.000 0.715 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 K N -0.261 120.084 120.400 -0.091 0.000 2.097 138 K HA -0.104 4.119 4.320 -0.161 0.000 0.206 138 K C 1.771 178.529 176.600 0.263 0.000 1.049 138 K CA 1.176 57.461 56.287 -0.005 0.000 0.933 138 K CB -0.112 32.308 32.500 -0.133 0.000 0.717 138 K HN 0.126 nan 8.250 nan 0.000 0.442 139 F N 1.167 121.210 119.950 0.155 0.000 2.780 139 F HA 0.119 4.556 4.527 -0.151 0.000 0.299 139 F C 0.651 176.581 175.800 0.216 0.000 1.146 139 F CA -0.405 57.737 58.000 0.237 0.000 1.428 139 F CB -0.650 38.528 39.000 0.296 0.000 1.115 139 F HN -0.184 nan 8.300 nan 0.000 0.583 140 S N -0.230 115.655 115.700 0.308 0.000 3.631 140 S HA -0.298 4.076 4.470 -0.161 0.000 0.366 140 S C -0.160 174.557 174.600 0.195 0.000 0.993 140 S CA 0.098 58.415 58.200 0.194 0.000 1.167 140 S CB -2.458 60.830 63.200 0.147 0.000 0.909 140 S HN 0.468 nan 8.310 nan 0.000 0.478 141 Y N 2.282 122.640 120.300 0.097 0.000 2.600 141 Y HA 0.447 4.898 4.550 -0.165 0.000 0.351 141 Y C 1.209 177.132 175.900 0.038 0.000 1.042 141 Y CA 1.063 59.174 58.100 0.019 0.000 1.333 141 Y CB -0.165 38.303 38.460 0.013 0.000 1.172 141 Y HN 0.642 nan 8.280 nan 0.000 0.517 142 G N 4.722 113.390 108.800 -0.220 0.000 2.594 142 G HA2 -0.468 3.395 3.960 -0.161 0.000 0.297 142 G HA3 -0.468 3.395 3.960 -0.161 0.000 0.297 142 G C 0.772 175.675 174.900 0.005 0.000 1.273 142 G CA 0.567 45.596 45.100 -0.118 0.000 0.974 142 G HN 0.903 nan 8.290 nan 0.000 0.552 143 N N 0.890 119.608 118.700 0.030 0.000 2.521 143 N HA 0.014 4.658 4.740 -0.161 0.000 0.188 143 N C 1.197 176.734 175.510 0.046 0.000 1.146 143 N CA 1.432 54.501 53.050 0.032 0.000 0.893 143 N CB -0.133 38.368 38.487 0.023 0.000 0.975 143 N HN 1.018 nan 8.380 nan 0.000 0.451 144 Q N -1.171 118.683 119.800 0.090 0.000 2.480 144 Q HA -0.266 3.978 4.340 -0.161 0.000 0.265 144 Q C -0.982 175.021 176.000 0.005 0.000 1.072 144 Q CA 0.799 56.650 55.803 0.080 0.000 1.018 144 Q CB -2.440 26.329 28.738 0.052 0.000 1.433 144 Q HN 0.697 nan 8.270 nan 0.000 0.513 145 N N 0.765 119.470 118.700 0.008 0.000 2.437 145 N HA 0.375 5.018 4.740 -0.161 0.000 0.243 145 N C 0.793 176.234 175.510 -0.115 0.000 1.041 145 N CA -0.141 52.886 53.050 -0.039 0.000 0.940 145 N CB 0.498 38.985 38.487 -0.000 0.000 1.133 145 N HN 0.372 nan 8.380 nan 0.000 0.506 146 I N 0.837 121.245 120.570 -0.271 0.000 3.976 146 I HA 0.263 4.337 4.170 -0.161 0.000 0.337 146 I C 0.444 176.382 176.117 -0.299 0.000 1.359 146 I CA -0.624 60.302 61.300 -0.622 0.000 1.098 146 I CB 0.064 37.456 38.000 -1.013 0.000 1.027 146 I HN 0.246 nan 8.210 nan 0.000 0.394 147 S N 0.850 116.477 115.700 -0.121 0.000 2.589 147 S HA 0.529 4.903 4.470 -0.161 0.000 0.265 147 S C 1.267 175.877 174.600 0.016 0.000 1.342 147 S CA 0.326 58.500 58.200 -0.044 0.000 1.005 147 S CB 0.992 64.174 63.200 -0.030 0.000 0.909 147 S HN 0.958 nan 8.310 nan 0.000 0.555 148 G N -0.309 108.502 108.800 0.019 0.000 2.213 148 G HA2 0.325 4.189 3.960 -0.161 0.000 0.236 148 G HA3 0.325 4.189 3.960 -0.161 0.000 0.236 148 G C 0.706 175.628 174.900 0.037 0.000 0.991 148 G CA -0.099 45.018 45.100 0.028 0.000 0.629 148 G HN 2.476 nan 8.290 nan 0.000 0.517 149 G N -1.315 107.528 108.800 0.071 0.000 2.404 149 G HA2 0.385 4.249 3.960 -0.161 0.000 0.230 149 G HA3 0.385 4.249 3.960 -0.161 0.000 0.230 149 G C 0.294 175.308 174.900 0.190 0.000 1.516 149 G CA 0.045 45.193 45.100 0.081 0.000 1.026 149 G HN 1.206 nan 8.290 nan 0.000 0.660 150 I N 1.211 121.906 120.570 0.207 0.000 2.530 150 I HA -0.045 4.029 4.170 -0.161 0.000 0.257 150 I C 1.919 178.285 176.117 0.415 0.000 1.179 150 I CA 2.269 63.790 61.300 0.367 0.000 1.440 150 I CB 0.151 38.297 38.000 0.242 0.000 1.087 150 I HN 0.592 nan 8.210 nan 0.000 0.440 151 D N -0.369 120.124 120.400 0.156 0.000 2.388 151 D HA 0.001 4.545 4.640 -0.161 0.000 0.221 151 D C 1.025 177.034 176.300 -0.486 0.000 1.133 151 D CA 0.116 54.125 54.000 0.015 0.000 0.831 151 D CB -0.347 40.479 40.800 0.043 0.000 0.962 151 D HN 0.603 nan 8.370 nan 0.000 0.502 152 K N -0.446 119.594 120.400 -0.599 0.000 2.614 152 K HA 0.060 4.283 4.320 -0.161 0.000 0.192 152 K C 0.711 176.871 176.600 -0.734 0.000 1.398 152 K CA -0.410 55.346 56.287 -0.886 0.000 1.074 152 K CB -1.086 31.149 32.500 -0.442 0.000 1.182 152 K HN 0.044 nan 8.250 nan 0.000 0.604 153 F N 1.293 121.019 119.950 -0.373 0.000 2.202 153 F HA 0.011 4.440 4.527 -0.163 0.000 0.301 153 F C 1.684 177.391 175.800 -0.156 0.000 1.082 153 F CA 0.679 58.574 58.000 -0.176 0.000 1.313 153 F CB -0.821 38.150 39.000 -0.049 0.000 1.024 153 F HN 0.237 nan 8.300 nan 0.000 0.495 154 W N 0.397 121.263 121.300 -0.722 0.000 3.139 154 W HA 0.353 4.920 4.660 -0.155 0.000 0.260 154 W C 0.920 177.310 176.519 -0.215 0.000 1.312 154 W CA 0.058 57.102 57.345 -0.500 0.000 1.606 154 W CB -0.720 28.182 29.460 -0.929 0.000 1.118 154 W HN 0.048 nan 8.180 nan 0.000 0.675 155 L N 1.066 121.877 121.223 -0.685 0.000 2.316 155 L HA 0.186 4.430 4.340 -0.161 0.000 0.207 155 L C 1.996 178.733 176.870 -0.221 0.000 1.070 155 L CA 1.417 55.989 54.840 -0.447 0.000 0.820 155 L CB -0.191 41.480 42.059 -0.648 0.000 0.992 155 L HN 0.182 nan 8.230 nan 0.000 0.466 156 E N -0.982 119.090 120.200 -0.214 0.000 2.744 156 E HA 0.190 4.444 4.350 -0.161 0.000 0.210 156 E C 0.775 177.343 176.600 -0.053 0.000 0.950 156 E CA 0.064 56.401 56.400 -0.105 0.000 1.282 156 E CB 0.111 29.741 29.700 -0.116 0.000 1.123 156 E HN 0.118 nan 8.360 nan 0.000 0.544 157 G N 1.213 109.991 108.800 -0.036 0.000 2.546 157 G HA2 0.040 3.904 3.960 -0.161 0.000 0.239 157 G HA3 0.040 3.904 3.960 -0.161 0.000 0.239 157 G C 0.562 175.497 174.900 0.059 0.000 1.476 157 G CA -0.280 44.841 45.100 0.034 0.000 1.064 157 G HN 0.105 nan 8.290 nan 0.000 0.561 158 Q N -1.085 118.760 119.800 0.075 0.000 2.319 158 Q HA 0.194 4.438 4.340 -0.161 0.000 0.202 158 Q C 0.250 176.301 176.000 0.085 0.000 0.896 158 Q CA -0.566 55.274 55.803 0.062 0.000 0.942 158 Q CB 0.440 29.198 28.738 0.034 0.000 1.083 158 Q HN 0.254 nan 8.270 nan 0.000 0.510 159 L N 2.045 123.351 121.223 0.138 0.000 2.455 159 L HA 0.074 4.318 4.340 -0.161 0.000 0.272 159 L C -0.572 176.399 176.870 0.169 0.000 1.174 159 L CA 0.820 55.763 54.840 0.172 0.000 0.869 159 L CB 0.287 42.517 42.059 0.285 0.000 1.130 159 L HN -0.048 nan 8.230 nan 0.000 0.474 160 R N 6.157 126.742 120.500 0.141 0.000 2.651 160 R HA 0.621 4.865 4.340 -0.161 0.000 0.278 160 R C -1.427 174.924 176.300 0.086 0.000 1.010 160 R CA -0.724 55.456 56.100 0.132 0.000 0.896 160 R CB 1.961 32.299 30.300 0.063 0.000 1.211 160 R HN 0.798 nan 8.270 nan 0.000 0.456 161 I N 0.479 121.122 120.570 0.122 0.000 2.752 161 I HA 0.298 4.371 4.170 -0.161 0.000 0.295 161 I C -0.387 175.867 176.117 0.230 0.000 1.219 161 I CA -0.355 60.951 61.300 0.010 0.000 1.030 161 I CB 2.359 40.171 38.000 -0.315 0.000 1.259 161 I HN 0.805 nan 8.210 nan 0.000 0.423 162 S N 5.154 120.950 115.700 0.159 0.000 2.672 162 S HA 0.601 4.975 4.470 -0.161 0.000 0.276 162 S C 1.055 175.876 174.600 0.367 0.000 1.207 162 S CA 0.037 58.402 58.200 0.275 0.000 1.002 162 S CB 1.806 65.080 63.200 0.123 0.000 0.998 162 S HN 0.852 nan 8.310 nan 0.000 0.542 163 A N 1.462 124.543 122.820 0.433 0.000 1.940 163 A HA 0.004 4.227 4.320 -0.161 0.000 0.219 163 A C 2.085 179.811 177.584 0.238 0.000 1.176 163 A CA 1.677 53.974 52.037 0.433 0.000 0.631 163 A CB -1.278 17.917 19.000 0.325 0.000 0.814 163 A HN 0.809 nan 8.150 nan 0.000 0.446 164 V N 0.452 120.461 119.914 0.159 0.000 2.343 164 V HA -0.278 3.746 4.120 -0.161 0.000 0.247 164 V C 2.315 178.446 176.094 0.061 0.000 1.051 164 V CA 2.236 64.592 62.300 0.093 0.000 1.036 164 V CB -0.994 30.868 31.823 0.064 0.000 0.654 164 V HN 0.795 nan 8.190 nan 0.000 0.451 165 N N -0.842 117.888 118.700 0.050 0.000 2.244 165 N HA -0.190 4.454 4.740 -0.161 0.000 0.183 165 N C 1.969 177.479 175.510 0.001 0.000 1.016 165 N CA 0.715 53.764 53.050 -0.002 0.000 0.866 165 N CB 0.066 38.516 38.487 -0.062 0.000 0.980 165 N HN 0.481 nan 8.380 nan 0.000 0.430 166 Q N 0.294 120.108 119.800 0.024 0.000 2.046 166 Q HA -0.117 4.126 4.340 -0.161 0.000 0.200 166 Q C 2.426 178.487 176.000 0.102 0.000 0.975 166 Q CA 1.626 57.459 55.803 0.049 0.000 0.836 166 Q CB -0.269 28.493 28.738 0.040 0.000 0.896 166 Q HN 0.487 nan 8.270 nan 0.000 0.428 167 V N -1.402 118.552 119.914 0.068 0.000 2.427 167 V HA -0.203 3.820 4.120 -0.161 0.000 0.248 167 V C 1.807 177.818 176.094 -0.137 0.000 1.051 167 V CA 1.737 64.037 62.300 0.000 0.000 1.048 167 V CB -0.724 31.121 31.823 0.038 0.000 0.666 167 V HN 0.194 nan 8.190 nan 0.000 0.456 168 E N 0.165 120.321 120.200 -0.074 0.000 2.051 168 E HA -0.144 4.109 4.350 -0.161 0.000 0.192 168 E C 1.924 178.462 176.600 -0.102 0.000 0.991 168 E CA 1.673 58.005 56.400 -0.113 0.000 0.799 168 E CB -0.335 29.345 29.700 -0.034 0.000 0.748 168 E HN 0.696 nan 8.360 nan 0.000 0.449 169 F N 1.450 121.316 119.950 -0.140 0.000 2.102 169 F HA -0.154 4.291 4.527 -0.136 0.000 0.298 169 F C 1.859 177.557 175.800 -0.169 0.000 1.105 169 F CA 1.294 59.223 58.000 -0.117 0.000 1.239 169 F CB -0.161 38.823 39.000 -0.027 0.000 0.991 169 F HN -0.090 nan 8.300 nan 0.000 0.474 170 L N 0.105 121.191 121.223 -0.229 0.000 2.093 170 L HA -0.186 4.057 4.340 -0.161 0.000 0.208 170 L C 2.518 179.070 176.870 -0.531 0.000 1.085 170 L CA 1.792 56.455 54.840 -0.295 0.000 0.755 170 L CB -0.847 41.257 42.059 0.075 0.000 0.904 170 L HN 0.281 nan 8.230 nan 0.000 0.435 171 E N 0.015 119.784 120.200 -0.720 0.000 2.106 171 E HA -0.184 4.069 4.350 -0.161 0.000 0.192 171 E C 2.203 178.477 176.600 -0.543 0.000 0.984 171 E CA 1.365 57.143 56.400 -1.036 0.000 0.806 171 E CB 0.155 29.116 29.700 -1.231 0.000 0.750 171 E HN 0.360 nan 8.360 nan 0.000 0.458 172 S N 0.902 116.323 115.700 -0.465 0.000 2.356 172 S HA -0.177 4.197 4.470 -0.161 0.000 0.223 172 S C 1.854 176.200 174.600 -0.425 0.000 1.032 172 S CA 1.136 59.113 58.200 -0.371 0.000 1.005 172 S CB -0.383 62.628 63.200 -0.316 0.000 0.867 172 S HN 0.296 nan 8.310 nan 0.000 0.449 173 L N 0.993 121.869 121.223 -0.578 0.000 2.012 173 L HA -0.125 4.119 4.340 -0.161 0.000 0.210 173 L C 2.064 178.666 176.870 -0.447 0.000 1.073 173 L CA 1.880 56.403 54.840 -0.529 0.000 0.748 173 L CB -1.079 40.629 42.059 -0.585 0.000 0.891 173 L HN 0.390 nan 8.230 nan 0.000 0.431 174 Y N 0.076 119.925 120.300 -0.752 0.000 2.151 174 Y HA -0.232 4.269 4.550 -0.082 0.000 0.284 174 Y C 1.955 177.600 175.900 -0.425 0.000 1.166 174 Y CA 2.110 59.727 58.100 -0.804 0.000 1.163 174 Y CB -0.380 37.492 38.460 -0.980 0.000 0.974 174 Y HN 0.243 nan 8.280 nan 0.000 0.511 175 L N 0.791 121.745 121.223 -0.448 0.000 2.591 175 L HA -0.008 4.236 4.340 -0.161 0.000 0.228 175 L C 0.270 176.955 176.870 -0.307 0.000 1.133 175 L CA 0.511 55.107 54.840 -0.406 0.000 0.880 175 L CB -0.508 41.419 42.059 -0.221 0.000 1.033 175 L HN 0.284 nan 8.230 nan 0.000 0.450 176 N N 0.528 119.048 118.700 -0.300 0.000 2.747 176 N HA -0.208 4.435 4.740 -0.161 0.000 0.249 176 N C 0.578 175.987 175.510 -0.169 0.000 1.107 176 N CA 0.909 53.829 53.050 -0.217 0.000 0.707 176 N CB -1.045 37.335 38.487 -0.179 0.000 1.054 176 N HN 0.489 nan 8.380 nan 0.000 0.555 177 K N 0.052 120.340 120.400 -0.186 0.000 2.374 177 K HA 0.229 4.453 4.320 -0.161 0.000 0.196 177 K C 0.967 177.507 176.600 -0.100 0.000 1.023 177 K CA 0.013 56.222 56.287 -0.130 0.000 1.103 177 K CB 0.528 32.950 32.500 -0.130 0.000 0.848 177 K HN 0.211 nan 8.250 nan 0.000 0.528 178 L N 0.885 122.018 121.223 -0.150 0.000 2.473 178 L HA 0.008 4.251 4.340 -0.161 0.000 0.268 178 L C 1.020 177.936 176.870 0.076 0.000 1.215 178 L CA -0.103 54.677 54.840 -0.099 0.000 0.823 178 L CB 0.653 42.495 42.059 -0.362 0.000 1.099 178 L HN -0.029 nan 8.230 nan 0.000 0.483 179 S N 1.283 117.153 115.700 0.284 0.000 4.175 179 S HA 0.488 4.862 4.470 -0.161 0.000 0.193 179 S C -0.203 174.625 174.600 0.380 0.000 1.373 179 S CA -0.200 58.173 58.200 0.288 0.000 0.908 179 S CB -0.911 62.448 63.200 0.265 0.000 1.547 179 S HN 0.613 nan 8.310 nan 0.000 0.440 180 A N 1.704 124.668 122.820 0.241 0.000 2.610 180 A HA 0.709 4.933 4.320 -0.161 0.000 0.291 180 A C -0.045 177.592 177.584 0.087 0.000 1.086 180 A CA -0.665 51.497 52.037 0.208 0.000 0.677 180 A CB 0.571 19.705 19.000 0.223 0.000 1.278 180 A HN 0.862 nan 8.150 nan 0.000 0.414 181 S N 0.273 116.010 115.700 0.062 0.000 2.568 181 S HA 0.150 4.523 4.470 -0.161 0.000 0.282 181 S C 0.957 175.553 174.600 -0.006 0.000 1.338 181 S CA 0.604 58.818 58.200 0.024 0.000 1.045 181 S CB 0.846 64.058 63.200 0.019 0.000 0.873 181 S HN 0.981 nan 8.310 nan 0.000 0.516 182 K N 1.589 121.976 120.400 -0.021 0.000 2.097 182 K HA -0.216 4.007 4.320 -0.161 0.000 0.206 182 K C 2.076 178.652 176.600 -0.039 0.000 1.049 182 K CA 1.746 58.006 56.287 -0.045 0.000 0.933 182 K CB -0.309 32.161 32.500 -0.049 0.000 0.717 182 K HN 0.885 nan 8.250 nan 0.000 0.442 183 E N 0.441 120.627 120.200 -0.024 0.000 2.038 183 E HA -0.255 3.998 4.350 -0.161 0.000 0.195 183 E C 1.564 178.151 176.600 -0.022 0.000 1.000 183 E CA 1.633 58.021 56.400 -0.020 0.000 0.803 183 E CB -0.057 29.636 29.700 -0.012 0.000 0.750 183 E HN 0.361 nan 8.360 nan 0.000 0.448 184 N N 0.398 119.086 118.700 -0.019 0.000 2.188 184 N HA -0.139 4.505 4.740 -0.161 0.000 0.184 184 N C 1.833 177.325 175.510 -0.029 0.000 1.018 184 N CA 1.113 54.150 53.050 -0.021 0.000 0.858 184 N CB -0.207 38.271 38.487 -0.014 0.000 0.989 184 N HN 0.363 nan 8.380 nan 0.000 0.426 185 Q N 0.324 120.097 119.800 -0.046 0.000 2.119 185 Q HA 0.020 4.264 4.340 -0.161 0.000 0.201 185 Q C 2.121 178.096 176.000 -0.042 0.000 0.972 185 Q CA 0.748 56.507 55.803 -0.073 0.000 0.847 185 Q CB -0.056 28.610 28.738 -0.120 0.000 0.903 185 Q HN 0.347 nan 8.270 nan 0.000 0.433 186 L N 0.188 121.392 121.223 -0.033 0.000 2.056 186 L HA -0.183 4.061 4.340 -0.161 0.000 0.207 186 L C 2.265 179.146 176.870 0.019 0.000 1.078 186 L CA 0.890 55.727 54.840 -0.005 0.000 0.749 186 L CB -0.325 41.726 42.059 -0.014 0.000 0.901 186 L HN 0.249 nan 8.230 nan 0.000 0.433 187 I N -0.878 119.691 120.570 -0.000 0.000 2.163 187 I HA -0.283 3.791 4.170 -0.161 0.000 0.243 187 I C 2.412 178.543 176.117 0.023 0.000 1.085 187 I CA 1.198 62.497 61.300 -0.002 0.000 1.347 187 I CB -0.289 37.695 38.000 -0.027 0.000 1.044 187 I HN 0.009 nan 8.210 nan 0.000 0.408 188 V N 0.745 120.672 119.914 0.023 0.000 2.515 188 V HA -0.253 3.770 4.120 -0.161 0.000 0.250 188 V C 2.390 178.531 176.094 0.077 0.000 1.058 188 V CA 1.661 63.984 62.300 0.038 0.000 1.064 188 V CB -0.684 31.147 31.823 0.012 0.000 0.675 188 V HN 0.379 nan 8.190 nan 0.000 0.461 189 K N -0.120 120.345 120.400 0.108 0.000 2.057 189 K HA -0.225 3.999 4.320 -0.161 0.000 0.207 189 K C 2.237 178.994 176.600 0.262 0.000 1.049 189 K CA 1.698 58.118 56.287 0.223 0.000 0.931 189 K CB -0.151 32.481 32.500 0.221 0.000 0.714 189 K HN 0.507 nan 8.250 nan 0.000 0.440 190 E N 0.539 120.833 120.200 0.157 0.000 2.150 190 E HA -0.145 4.109 4.350 -0.161 0.000 0.193 190 E C 1.757 178.384 176.600 0.045 0.000 0.985 190 E CA 0.751 57.211 56.400 0.101 0.000 0.814 190 E CB 0.027 29.766 29.700 0.065 0.000 0.752 190 E HN 0.309 nan 8.360 nan 0.000 0.466 191 A N 0.478 123.330 122.820 0.054 0.000 2.125 191 A HA -0.083 4.141 4.320 -0.161 0.000 0.219 191 A C 1.905 179.500 177.584 0.018 0.000 1.156 191 A CA 0.738 52.800 52.037 0.040 0.000 0.671 191 A CB -0.236 18.799 19.000 0.057 0.000 0.794 191 A HN 0.279 nan 8.150 nan 0.000 0.459 192 L N -0.197 121.037 121.223 0.018 0.000 2.607 192 L HA 0.101 4.345 4.340 -0.161 0.000 0.228 192 L C 0.021 176.796 176.870 -0.158 0.000 1.123 192 L CA -0.374 54.444 54.840 -0.037 0.000 0.890 192 L CB 0.267 42.307 42.059 -0.031 0.000 1.103 192 L HN 0.033 nan 8.230 nan 0.000 0.468 193 V N 0.947 120.719 119.914 -0.236 0.000 2.540 193 V HA -0.053 3.971 4.120 -0.161 0.000 0.297 193 V C 1.423 177.394 176.094 -0.205 0.000 1.024 193 V CA 1.150 63.201 62.300 -0.415 0.000 1.105 193 V CB 0.828 32.434 31.823 -0.363 0.000 0.938 193 V HN 0.477 nan 8.190 nan 0.000 0.482 194 T N 0.589 115.033 114.554 -0.184 0.000 2.975 194 T HA 0.312 4.566 4.350 -0.161 0.000 0.261 194 T C 0.249 174.930 174.700 -0.031 0.000 0.984 194 T CA -0.143 61.925 62.100 -0.052 0.000 0.911 194 T CB 0.438 69.333 68.868 0.046 0.000 1.127 194 T HN 0.608 nan 8.240 nan 0.000 0.514 195 E N 0.139 120.289 120.200 -0.083 0.000 2.321 195 E HA 0.627 4.881 4.350 -0.161 0.000 0.281 195 E C -2.010 174.550 176.600 -0.067 0.000 0.910 195 E CA -0.796 55.587 56.400 -0.029 0.000 0.770 195 E CB 2.106 31.829 29.700 0.038 0.000 1.225 195 E HN 0.356 nan 8.360 nan 0.000 0.417 196 A N 2.537 125.351 122.820 -0.010 0.000 2.375 196 A HA 0.875 5.099 4.320 -0.161 0.000 0.295 196 A C -1.275 176.340 177.584 0.052 0.000 1.066 196 A CA -0.014 52.020 52.037 -0.005 0.000 0.722 196 A CB 1.512 20.495 19.000 -0.027 0.000 1.206 196 A HN 0.576 nan 8.150 nan 0.000 0.435 197 A N 3.061 125.934 122.820 0.088 0.000 2.532 197 A HA 0.899 5.122 4.320 -0.161 0.000 0.290 197 A C -2.163 175.476 177.584 0.091 0.000 1.143 197 A CA -1.533 50.565 52.037 0.102 0.000 0.728 197 A CB 0.371 19.466 19.000 0.158 0.000 1.317 197 A HN 0.444 nan 8.150 nan 0.000 0.414 198 P HA -0.149 nan 4.420 nan 0.000 0.216 198 P C 0.403 177.752 177.300 0.082 0.000 1.157 198 P CA 1.721 64.860 63.100 0.065 0.000 0.880 198 P CB 0.305 32.035 31.700 0.051 0.000 0.791 199 E N -3.753 116.513 120.200 0.110 0.000 2.887 199 E HA 0.165 4.419 4.350 -0.161 0.000 0.206 199 E C -0.847 175.884 176.600 0.219 0.000 0.983 199 E CA -0.278 56.200 56.400 0.131 0.000 1.141 199 E CB 0.356 30.119 29.700 0.105 0.000 1.061 199 E HN 0.181 nan 8.360 nan 0.000 0.468 200 Y N 0.967 121.293 120.300 0.043 0.000 2.315 200 Y HA 0.409 4.865 4.550 -0.156 0.000 0.324 200 Y C -1.910 174.012 175.900 0.038 0.000 1.062 200 Y CA -1.289 56.838 58.100 0.046 0.000 1.159 200 Y CB 0.997 39.475 38.460 0.029 0.000 1.145 200 Y HN -0.012 nan 8.280 nan 0.000 0.442 201 L N 6.724 127.790 121.223 -0.261 0.000 2.385 201 L HA 0.857 5.101 4.340 -0.161 0.000 0.273 201 L C -1.714 174.940 176.870 -0.361 0.000 0.990 201 L CA -0.780 53.921 54.840 -0.233 0.000 0.821 201 L CB 1.938 43.975 42.059 -0.036 0.000 1.279 201 L HN 0.388 nan 8.230 nan 0.000 0.412 202 V N 3.998 123.678 119.914 -0.389 0.000 2.540 202 V HA 0.510 4.533 4.120 -0.161 0.000 0.302 202 V C -1.111 174.696 176.094 -0.479 0.000 1.035 202 V CA -0.645 61.438 62.300 -0.361 0.000 0.873 202 V CB 1.776 33.452 31.823 -0.245 0.000 0.992 202 V HN 0.756 nan 8.190 nan 0.000 0.428 203 H N 1.912 120.579 119.070 -0.672 0.000 2.547 203 H HA 0.812 5.279 4.556 -0.148 0.000 0.342 203 H C -0.088 174.841 175.328 -0.664 0.000 1.048 203 H CA -0.200 55.365 56.048 -0.805 0.000 1.204 203 H CB 1.898 30.669 29.762 -1.651 0.000 1.493 203 H HN 0.845 nan 8.280 nan 0.000 0.511 204 S N 2.043 117.583 115.700 -0.267 0.000 2.588 204 S HA 0.734 5.107 4.470 -0.161 0.000 0.269 204 S C -1.324 173.273 174.600 -0.004 0.000 1.157 204 S CA -1.124 56.960 58.200 -0.194 0.000 0.824 204 S CB 2.666 65.828 63.200 -0.062 0.000 1.126 204 S HN 0.437 nan 8.310 nan 0.000 0.464 205 K N 1.043 121.482 120.400 0.066 0.000 2.550 205 K HA 0.592 4.816 4.320 -0.161 0.000 0.252 205 K C -0.576 176.236 176.600 0.353 0.000 0.943 205 K CA -0.058 56.327 56.287 0.164 0.000 0.806 205 K CB 1.819 34.343 32.500 0.040 0.000 1.289 205 K HN 1.009 nan 8.250 nan 0.000 0.435 206 T N -0.177 114.609 114.554 0.386 0.000 2.881 206 T HA 0.853 5.106 4.350 -0.161 0.000 0.278 206 T C 0.338 175.251 174.700 0.355 0.000 0.982 206 T CA -0.555 61.809 62.100 0.440 0.000 0.989 206 T CB 1.558 70.601 68.868 0.292 0.000 1.058 206 T HN 0.629 nan 8.240 nan 0.000 0.529 207 G N -0.150 108.920 108.800 0.450 0.000 2.733 207 G HA2 0.563 4.427 3.960 -0.161 0.000 0.297 207 G HA3 0.563 4.427 3.960 -0.161 0.000 0.297 207 G C -2.121 173.129 174.900 0.584 0.000 1.422 207 G CA -0.767 44.614 45.100 0.468 0.000 0.942 207 G HN 0.738 nan 8.290 nan 0.000 0.510 208 F N 2.198 122.331 119.950 0.306 0.000 2.991 208 F HA 0.426 4.856 4.527 -0.162 0.000 0.355 208 F C 0.927 176.849 175.800 0.203 0.000 1.262 208 F CA -0.921 57.220 58.000 0.235 0.000 1.127 208 F CB 1.570 40.673 39.000 0.171 0.000 1.447 208 F HN 0.556 nan 8.300 nan 0.000 0.584 209 S N 3.136 118.816 115.700 -0.034 0.000 2.436 209 S HA 0.579 4.953 4.470 -0.161 0.000 0.228 209 S C 0.931 175.240 174.600 -0.486 0.000 1.014 209 S CA 0.641 58.744 58.200 -0.162 0.000 0.950 209 S CB -0.322 62.888 63.200 0.016 0.000 0.784 209 S HN 1.933 nan 8.310 nan 0.000 0.504 210 G N 0.142 108.324 108.800 -1.030 0.000 2.334 210 G HA2 0.074 3.938 3.960 -0.161 0.000 0.315 210 G HA3 0.074 3.938 3.960 -0.161 0.000 0.315 210 G C 0.056 174.755 174.900 -0.335 0.000 1.284 210 G CA -0.210 44.341 45.100 -0.915 0.000 0.985 210 G HN 1.053 nan 8.290 nan 0.000 0.504 211 V N -0.845 119.030 119.914 -0.066 0.000 3.646 211 V HA 0.551 4.574 4.120 -0.161 0.000 0.277 211 V C 1.796 177.915 176.094 0.042 0.000 1.274 211 V CA 1.263 63.617 62.300 0.089 0.000 1.164 211 V CB -0.786 31.107 31.823 0.116 0.000 0.926 211 V HN 2.809 nan 8.190 nan 0.000 0.442 212 G N 1.456 110.254 108.800 -0.003 0.000 2.601 212 G HA2 -0.159 3.705 3.960 -0.161 0.000 0.261 212 G HA3 -0.159 3.705 3.960 -0.161 0.000 0.261 212 G C 0.055 174.962 174.900 0.012 0.000 1.289 212 G CA 0.719 45.824 45.100 0.008 0.000 0.920 212 G HN 1.644 nan 8.290 nan 0.000 0.571 213 T N -2.434 112.131 114.554 0.018 0.000 2.864 213 T HA 0.634 4.888 4.350 -0.161 0.000 0.289 213 T C 0.064 174.777 174.700 0.020 0.000 1.082 213 T CA 0.387 62.497 62.100 0.016 0.000 1.009 213 T CB 1.998 70.873 68.868 0.011 0.000 1.234 213 T HN 1.373 nan 8.240 nan 0.000 0.526 214 E N 0.728 120.939 120.200 0.017 0.000 2.694 214 E HA -0.069 4.185 4.350 -0.161 0.000 0.250 214 E C 0.002 176.614 176.600 0.020 0.000 0.963 214 E CA 1.121 57.532 56.400 0.018 0.000 0.949 214 E CB -0.288 29.421 29.700 0.014 0.000 0.911 214 E HN 0.876 nan 8.360 nan 0.000 0.500 215 S N 2.809 118.522 115.700 0.022 0.000 2.981 215 S HA -0.252 4.121 4.470 -0.161 0.000 0.274 215 S C -0.446 174.171 174.600 0.029 0.000 1.297 215 S CA 1.509 59.723 58.200 0.023 0.000 1.266 215 S CB -1.178 62.034 63.200 0.019 0.000 1.542 215 S HN 0.736 nan 8.310 nan 0.000 0.674 216 N N 1.215 119.934 118.700 0.031 0.000 2.790 216 N HA 0.329 4.973 4.740 -0.161 0.000 0.256 216 N C -2.680 172.855 175.510 0.043 0.000 1.409 216 N CA -1.145 51.929 53.050 0.039 0.000 0.799 216 N CB 1.185 39.693 38.487 0.034 0.000 1.170 216 N HN 0.241 nan 8.380 nan 0.000 0.507 217 P HA 0.111 nan 4.420 nan 0.000 0.270 217 P C 0.562 177.893 177.300 0.051 0.000 1.223 217 P CA -0.016 63.112 63.100 0.047 0.000 0.785 217 P CB 0.873 32.597 31.700 0.039 0.000 0.923 218 G N 0.007 108.842 108.800 0.057 0.000 2.563 218 G HA2 0.447 4.310 3.960 -0.161 0.000 0.283 218 G HA3 0.447 4.310 3.960 -0.161 0.000 0.283 218 G C -0.912 174.021 174.900 0.055 0.000 1.309 218 G CA -0.465 44.667 45.100 0.053 0.000 1.022 218 G HN 0.507 nan 8.290 nan 0.000 0.501 219 V N -0.911 119.046 119.914 0.072 0.000 2.823 219 V HA 0.803 4.827 4.120 -0.161 0.000 0.312 219 V C -0.358 175.834 176.094 0.162 0.000 1.072 219 V CA -0.294 61.991 62.300 -0.026 0.000 0.937 219 V CB 1.704 33.425 31.823 -0.170 0.000 1.013 219 V HN 1.317 nan 8.190 nan 0.000 0.430 220 A N 5.207 128.072 122.820 0.074 0.000 2.365 220 A HA 0.916 5.140 4.320 -0.161 0.000 0.318 220 A C -1.699 176.009 177.584 0.207 0.000 1.091 220 A CA -0.555 51.654 52.037 0.285 0.000 0.763 220 A CB 1.135 20.276 19.000 0.235 0.000 1.248 220 A HN 0.885 nan 8.150 nan 0.000 0.442 221 W N -0.090 121.419 121.300 0.348 0.000 2.902 221 W HA 0.701 5.267 4.660 -0.157 0.000 0.346 221 W C -1.096 175.761 176.519 0.563 0.000 1.139 221 W CA 0.013 57.614 57.345 0.426 0.000 1.139 221 W CB 1.801 31.464 29.460 0.338 0.000 1.439 221 W HN 0.702 nan 8.180 nan 0.000 0.558 222 W N 3.396 125.136 121.300 0.733 0.000 3.268 222 W HA 0.535 5.103 4.660 -0.154 0.000 0.330 222 W C -1.711 175.189 176.519 0.635 0.000 1.074 222 W CA -1.438 56.241 57.345 0.557 0.000 1.263 222 W CB 0.679 30.397 29.460 0.430 0.000 1.250 222 W HN 0.358 nan 8.180 nan 0.000 0.425 223 V N 3.913 123.912 119.914 0.143 0.000 3.102 223 V HA 1.097 5.121 4.120 -0.161 0.000 0.312 223 V C -0.039 175.556 176.094 -0.832 0.000 1.135 223 V CA -0.235 61.904 62.300 -0.269 0.000 1.022 223 V CB 1.315 33.128 31.823 -0.016 0.000 1.056 223 V HN 1.382 nan 8.190 nan 0.000 0.436 224 G N 0.873 108.956 108.800 -1.195 0.000 2.356 224 G HA2 0.441 4.304 3.960 -0.161 0.000 0.266 224 G HA3 0.441 4.304 3.960 -0.161 0.000 0.266 224 G C -1.785 172.706 174.900 -0.681 0.000 1.312 224 G CA 0.010 44.583 45.100 -0.878 0.000 0.922 224 G HN 2.347 nan 8.290 nan 0.000 0.480 225 W N -1.042 120.037 121.300 -0.368 0.000 3.118 225 W HA 0.785 5.368 4.660 -0.128 0.000 0.328 225 W C -1.429 175.073 176.519 -0.027 0.000 1.239 225 W CA -1.424 55.807 57.345 -0.190 0.000 1.176 225 W CB 1.308 30.534 29.460 -0.389 0.000 1.433 225 W HN 0.620 nan 8.180 nan 0.000 0.562 226 V N 2.128 122.151 119.914 0.181 0.000 2.487 226 V HA 0.355 4.379 4.120 -0.161 0.000 0.298 226 V C -0.653 175.486 176.094 0.076 0.000 1.028 226 V CA -1.003 61.331 62.300 0.057 0.000 0.860 226 V CB 1.578 33.462 31.823 0.102 0.000 0.991 226 V HN 0.615 nan 8.190 nan 0.000 0.427 227 E N 3.856 124.067 120.200 0.018 0.000 2.121 227 E HA 0.320 4.574 4.350 -0.161 0.000 0.255 227 E C -0.590 176.056 176.600 0.077 0.000 0.906 227 E CA -0.443 55.988 56.400 0.052 0.000 0.745 227 E CB 1.633 31.414 29.700 0.134 0.000 1.155 227 E HN 0.449 nan 8.360 nan 0.000 0.424 228 K N 4.192 124.700 120.400 0.180 0.000 2.334 228 K HA 0.114 4.337 4.320 -0.161 0.000 0.265 228 K C -0.253 176.460 176.600 0.188 0.000 1.039 228 K CA 0.089 56.549 56.287 0.289 0.000 0.920 228 K CB 0.444 33.198 32.500 0.423 0.000 1.160 228 K HN 0.562 nan 8.250 nan 0.000 0.451 229 E N 0.195 120.488 120.200 0.154 0.000 3.130 229 E HA -0.327 3.926 4.350 -0.161 0.000 0.381 229 E C 0.365 177.011 176.600 0.077 0.000 1.488 229 E CA 2.257 58.719 56.400 0.105 0.000 1.362 229 E CB -1.136 28.622 29.700 0.098 0.000 1.656 229 E HN 0.786 nan 8.360 nan 0.000 0.504 230 T N -0.748 113.839 114.554 0.055 0.000 3.086 230 T HA 0.170 4.424 4.350 -0.161 0.000 0.250 230 T C 0.195 174.887 174.700 -0.013 0.000 1.074 230 T CA 0.018 62.136 62.100 0.030 0.000 0.988 230 T CB 0.275 69.158 68.868 0.026 0.000 0.988 230 T HN 0.095 nan 8.240 nan 0.000 0.530 231 E N 1.378 121.560 120.200 -0.030 0.000 2.242 231 E HA 0.585 4.839 4.350 -0.161 0.000 0.275 231 E C -0.908 175.513 176.600 -0.298 0.000 1.002 231 E CA -0.622 55.666 56.400 -0.185 0.000 0.841 231 E CB 2.378 31.975 29.700 -0.171 0.000 1.109 231 E HN 0.094 nan 8.360 nan 0.000 0.394 232 V N 3.114 122.693 119.914 -0.558 0.000 2.588 232 V HA 0.355 4.379 4.120 -0.161 0.000 0.304 232 V C -1.271 174.282 176.094 -0.903 0.000 1.042 232 V CA -0.830 61.082 62.300 -0.646 0.000 0.877 232 V CB 1.078 32.434 31.823 -0.778 0.000 0.996 232 V HN 0.517 nan 8.190 nan 0.000 0.425 233 Y N 3.648 123.705 120.300 -0.405 0.000 2.350 233 Y HA 0.692 5.148 4.550 -0.156 0.000 0.338 233 Y C -0.490 175.231 175.900 -0.298 0.000 0.961 233 Y CA -0.776 57.178 58.100 -0.242 0.000 1.100 233 Y CB 1.708 40.167 38.460 -0.001 0.000 1.179 233 Y HN 0.508 nan 8.280 nan 0.000 0.454 234 F N 4.673 124.742 119.950 0.198 0.000 2.421 234 F HA 0.600 5.022 4.527 -0.174 0.000 0.337 234 F C -0.339 175.577 175.800 0.194 0.000 1.105 234 F CA -1.217 56.861 58.000 0.129 0.000 1.049 234 F CB 0.916 39.904 39.000 -0.021 0.000 1.139 234 F HN 0.337 nan 8.300 nan 0.000 0.479 235 F N 0.640 120.710 119.950 0.200 0.000 2.613 235 F HA 0.947 5.380 4.527 -0.157 0.000 0.310 235 F C -1.329 174.547 175.800 0.128 0.000 1.085 235 F CA -1.589 56.438 58.000 0.044 0.000 0.945 235 F CB 1.513 40.529 39.000 0.027 0.000 1.298 235 F HN 0.594 nan 8.300 nan 0.000 0.455 236 A N 2.925 125.937 122.820 0.320 0.000 2.437 236 A HA 0.747 4.971 4.320 -0.161 0.000 0.293 236 A C -2.376 175.615 177.584 0.678 0.000 1.038 236 A CA -0.493 51.815 52.037 0.452 0.000 0.708 236 A CB 1.078 20.299 19.000 0.368 0.000 1.251 236 A HN 1.054 nan 8.150 nan 0.000 0.409 237 F N 3.467 123.832 119.950 0.692 0.000 2.556 237 F HA 0.719 5.149 4.527 -0.162 0.000 0.314 237 F C -0.503 175.503 175.800 0.342 0.000 1.106 237 F CA -0.535 57.840 58.000 0.626 0.000 0.911 237 F CB 1.911 41.360 39.000 0.748 0.000 1.190 237 F HN 0.840 nan 8.300 nan 0.000 0.448 241 I N 0.875 121.474 120.570 0.048 0.000 2.692 241 I HA 0.362 4.436 4.170 -0.161 0.000 0.293 241 I C -1.174 175.020 176.117 0.128 0.000 1.200 241 I CA -0.546 60.815 61.300 0.102 0.000 1.036 241 I CB 1.970 40.069 38.000 0.165 0.000 1.258 241 I HN 0.335 nan 8.210 nan 0.000 0.421 242 D N 3.349 123.811 120.400 0.103 0.000 2.562 242 D HA 0.213 4.757 4.640 -0.161 0.000 0.246 242 D C -0.583 175.773 176.300 0.093 0.000 1.347 242 D CA -0.154 53.903 54.000 0.095 0.000 0.800 242 D CB 0.131 40.967 40.800 0.060 0.000 1.111 242 D HN 0.362 nan 8.370 nan 0.000 0.508 243 N N 0.309 119.067 118.700 0.097 0.000 2.542 243 N HA 0.115 4.758 4.740 -0.161 0.000 0.288 243 N C 0.073 175.605 175.510 0.037 0.000 1.115 243 N CA -0.356 52.734 53.050 0.066 0.000 0.924 243 N CB 1.775 40.279 38.487 0.029 0.000 1.526 243 N HN -0.096 nan 8.380 nan 0.000 0.515 244 E N 0.812 121.042 120.200 0.051 0.000 2.273 244 E HA -0.140 4.114 4.350 -0.161 0.000 0.198 244 E C 0.659 177.185 176.600 -0.123 0.000 1.002 244 E CA 1.142 57.504 56.400 -0.064 0.000 0.828 244 E CB 0.126 29.833 29.700 0.011 0.000 0.747 244 E HN 0.600 nan 8.360 nan 0.000 0.491 245 S N 0.572 116.231 115.700 -0.068 0.000 2.469 245 S HA -0.070 4.304 4.470 -0.161 0.000 0.238 245 S C 1.444 175.986 174.600 -0.096 0.000 0.998 245 S CA 0.761 58.916 58.200 -0.076 0.000 0.957 245 S CB 0.081 63.253 63.200 -0.048 0.000 0.764 245 S HN 0.148 nan 8.310 nan 0.000 0.514 246 K N 1.050 121.392 120.400 -0.097 0.000 2.404 246 K HA 0.283 4.507 4.320 -0.161 0.000 0.194 246 K C 1.581 178.096 176.600 -0.143 0.000 1.023 246 K CA -0.055 56.175 56.287 -0.095 0.000 1.094 246 K CB -0.286 32.185 32.500 -0.048 0.000 0.841 246 K HN 0.356 nan 8.250 nan 0.000 0.523 247 L N 1.215 122.304 121.223 -0.223 0.000 2.043 247 L HA -0.185 4.058 4.340 -0.161 0.000 0.212 247 L C -0.761 175.970 176.870 -0.232 0.000 1.075 247 L CA 1.768 56.433 54.840 -0.291 0.000 0.752 247 L CB -1.291 40.516 42.059 -0.421 0.000 0.891 247 L HN 0.067 nan 8.230 nan 0.000 0.432 248 P HA -0.194 nan 4.420 nan 0.000 0.218 248 P C 1.734 178.866 177.300 -0.280 0.000 1.146 248 P CA 1.256 64.210 63.100 -0.242 0.000 0.813 248 P CB 0.031 31.610 31.700 -0.202 0.000 0.778 249 L N -0.449 120.635 121.223 -0.231 0.000 2.191 249 L HA -0.152 4.092 4.340 -0.161 0.000 0.212 249 L C 2.648 179.294 176.870 -0.374 0.000 1.103 249 L CA 1.191 55.875 54.840 -0.260 0.000 0.769 249 L CB -0.782 41.186 42.059 -0.150 0.000 0.908 249 L HN 0.066 nan 8.230 nan 0.000 0.438 250 R N 0.438 120.780 120.500 -0.264 0.000 2.200 250 R HA -0.170 4.074 4.340 -0.161 0.000 0.234 250 R C 1.729 177.679 176.300 -0.583 0.000 1.127 250 R CA 1.285 57.231 56.100 -0.256 0.000 0.989 250 R CB -0.232 30.115 30.300 0.078 0.000 0.869 250 R HN 0.350 nan 8.270 nan 0.000 0.459 251 K N 0.510 120.512 120.400 -0.663 0.000 2.306 251 K HA 0.059 4.283 4.320 -0.161 0.000 0.200 251 K C 2.275 178.469 176.600 -0.677 0.000 1.083 251 K CA 0.793 56.515 56.287 -0.941 0.000 0.959 251 K CB 0.401 32.212 32.500 -1.147 0.000 0.994 251 K HN 0.233 nan 8.250 nan 0.000 0.492 252 S N 1.532 116.908 115.700 -0.541 0.000 2.368 252 S HA -0.118 4.256 4.470 -0.161 0.000 0.225 252 S C 2.067 176.376 174.600 -0.484 0.000 1.030 252 S CA 0.875 58.815 58.200 -0.434 0.000 0.999 252 S CB -0.511 62.488 63.200 -0.336 0.000 0.844 252 S HN 0.149 nan 8.310 nan 0.000 0.459 253 I N 2.545 122.748 120.570 -0.611 0.000 2.163 253 I HA -0.051 4.022 4.170 -0.161 0.000 0.240 253 I C -0.698 174.929 176.117 -0.816 0.000 1.081 253 I CA 1.018 61.898 61.300 -0.699 0.000 1.353 253 I CB -1.310 36.193 38.000 -0.828 0.000 1.054 253 I HN 0.260 nan 8.210 nan 0.000 0.407 254 P HA -0.143 nan 4.420 nan 0.000 0.215 254 P C 1.623 178.464 177.300 -0.765 0.000 1.153 254 P CA 1.677 64.071 63.100 -1.177 0.000 0.853 254 P CB -0.143 31.152 31.700 -0.674 0.000 0.788 255 T N -0.407 113.877 114.554 -0.450 0.000 2.746 255 T HA -0.144 4.110 4.350 -0.161 0.000 0.267 255 T C 1.661 176.167 174.700 -0.324 0.000 1.039 255 T CA 1.357 63.282 62.100 -0.293 0.000 1.142 255 T CB -0.522 68.209 68.868 -0.228 0.000 0.866 255 T HN 0.239 nan 8.240 nan 0.000 0.444 256 K N 0.260 120.438 120.400 -0.369 0.000 2.097 256 K HA 0.068 4.291 4.320 -0.161 0.000 0.205 256 K C 1.132 177.528 176.600 -0.341 0.000 1.050 256 K CA 0.598 56.699 56.287 -0.310 0.000 0.938 256 K CB -0.229 32.094 32.500 -0.295 0.000 0.718 256 K HN 0.361 nan 8.250 nan 0.000 0.442 260 S N 0.020 115.647 115.700 -0.122 0.000 2.556 260 S HA 0.159 4.533 4.470 -0.161 0.000 0.216 260 S C 1.301 175.891 174.600 -0.016 0.000 0.970 260 S CA 0.460 58.620 58.200 -0.068 0.000 0.912 260 S CB 0.390 63.545 63.200 -0.074 0.000 0.790 260 S HN 0.113 nan 8.310 nan 0.000 0.504 261 E N 0.769 120.946 120.200 -0.039 0.000 2.498 261 E HA 0.393 4.647 4.350 -0.161 0.000 0.203 261 E C 1.218 177.802 176.600 -0.027 0.000 1.013 261 E CA 0.507 56.913 56.400 0.011 0.000 0.927 261 E CB 0.317 30.026 29.700 0.014 0.000 1.012 261 E HN 0.587 nan 8.360 nan 0.000 0.482 262 G N 0.633 109.400 108.800 -0.054 0.000 2.194 262 G HA2 -0.257 3.607 3.960 -0.161 0.000 0.236 262 G HA3 -0.257 3.607 3.960 -0.161 0.000 0.236 262 G C 0.570 175.419 174.900 -0.084 0.000 0.987 262 G CA 0.179 45.249 45.100 -0.050 0.000 0.635 262 G HN 0.271 nan 8.290 nan 0.000 0.520 263 I N 2.208 122.689 120.570 -0.147 0.000 3.525 263 I HA 0.332 4.406 4.170 -0.161 0.000 0.311 263 I C 1.504 177.559 176.117 -0.104 0.000 1.329 263 I CA -0.368 60.840 61.300 -0.154 0.000 1.382 263 I CB -0.359 37.442 38.000 -0.332 0.000 1.328 263 I HN 0.382 nan 8.210 nan 0.000 0.493 264 I N 0.000 120.487 120.570 -0.138 0.000 2.984 264 I HA 0.000 4.074 4.170 -0.161 0.000 0.288 264 I CA 0.000 61.188 61.300 -0.188 0.000 1.566 264 I CB 0.000 37.903 38.000 -0.162 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494