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 3fiw_1_B DATA FIRST_RESID 5 DATA SEQUENCE NRETVITEAL DLLDEVGLDG VSTRRLAKRL GVEQPSLYWY FRTKRDLLTA DATA SEQUENCE XAQAAXAPHA AEPLPEPGED WHGWFLRNTR SFRRTLLARR DGARLHAGSR DATA SEQUENCE PXXDLDRVRR KXDFLVASGV PERHAQXAXL AAGRFTVGCV LEEQAEXXXX DATA SEQUENCE XXXXXXXXXX XIDHESAFEA GLALITDGLV RHV 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.080 175.510 -0.716 0.000 1.280 5 N CA 0.000 52.784 53.050 -0.444 0.000 0.885 5 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 6 R N -0.576 119.475 120.500 -0.750 0.000 2.091 6 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 6 R C 0.736 176.948 176.300 -0.146 0.000 1.136 6 R CA 1.915 57.729 56.100 -0.476 0.000 0.959 6 R CB -0.260 29.885 30.300 -0.257 0.000 0.856 6 R HN 0.600 nan 8.270 nan 0.000 0.437 7 E N -0.839 119.286 120.200 -0.125 0.000 2.051 7 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 7 E C 1.924 178.494 176.600 -0.050 0.000 0.991 7 E CA 1.618 57.987 56.400 -0.052 0.000 0.799 7 E CB -0.321 29.351 29.700 -0.048 0.000 0.748 7 E HN 0.173 nan 8.360 nan 0.000 0.449 8 T N -0.112 114.393 114.554 -0.083 0.000 2.759 8 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 8 T C 1.833 176.508 174.700 -0.041 0.000 1.042 8 T CA 1.136 63.199 62.100 -0.061 0.000 1.140 8 T CB -0.169 68.656 68.868 -0.072 0.000 0.864 8 T HN -0.034 nan 8.240 nan 0.000 0.455 9 V N 1.412 121.300 119.914 -0.044 0.000 2.453 9 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 9 V C 2.373 178.467 176.094 -0.000 0.000 1.048 9 V CA 1.005 63.314 62.300 0.015 0.000 1.049 9 V CB -0.381 31.511 31.823 0.115 0.000 0.672 9 V HN 0.427 nan 8.190 nan 0.000 0.457 10 I N 0.309 120.881 120.570 0.003 0.000 2.286 10 I HA -0.153 4.016 4.170 -0.000 0.000 0.245 10 I C 2.564 178.657 176.117 -0.040 0.000 1.104 10 I CA 1.705 62.982 61.300 -0.038 0.000 1.397 10 I CB -1.755 36.244 38.000 -0.000 0.000 1.072 10 I HN 0.313 nan 8.210 nan 0.000 0.417 11 T N 0.420 114.959 114.554 -0.026 0.000 2.720 11 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 11 T C 1.845 176.529 174.700 -0.027 0.000 1.037 11 T CA 1.677 63.762 62.100 -0.024 0.000 1.144 11 T CB -0.141 68.714 68.868 -0.021 0.000 0.864 11 T HN 0.193 nan 8.240 nan 0.000 0.444 12 E N 1.146 121.331 120.200 -0.025 0.000 2.072 12 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 12 E C 2.277 178.858 176.600 -0.032 0.000 0.985 12 E CA 1.151 57.537 56.400 -0.023 0.000 0.801 12 E CB -0.581 29.110 29.700 -0.015 0.000 0.750 12 E HN 0.442 nan 8.360 nan 0.000 0.452 13 A N 0.538 123.330 122.820 -0.047 0.000 1.883 13 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 13 A C 2.297 179.846 177.584 -0.058 0.000 1.186 13 A CA 1.564 53.560 52.037 -0.067 0.000 0.624 13 A CB -0.882 18.050 19.000 -0.113 0.000 0.822 13 A HN 0.324 nan 8.150 nan 0.000 0.444 14 L N -0.598 120.594 121.223 -0.053 0.000 2.042 14 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 14 L C 2.251 179.101 176.870 -0.034 0.000 1.076 14 L CA 1.676 56.491 54.840 -0.042 0.000 0.749 14 L CB -0.851 41.187 42.059 -0.035 0.000 0.893 14 L HN 0.314 nan 8.230 nan 0.000 0.432 15 D N -0.005 120.377 120.400 -0.029 0.000 2.116 15 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 15 D C 1.984 178.270 176.300 -0.024 0.000 0.998 15 D CA 1.187 55.173 54.000 -0.024 0.000 0.836 15 D CB -0.210 40.578 40.800 -0.020 0.000 0.951 15 D HN 0.117 nan 8.370 nan 0.000 0.449 16 L N 0.426 121.633 121.223 -0.027 0.000 2.027 16 L HA -0.068 4.271 4.340 -0.000 0.000 0.206 16 L C 2.100 178.953 176.870 -0.028 0.000 1.074 16 L CA 1.315 56.139 54.840 -0.026 0.000 0.745 16 L CB -0.908 41.134 42.059 -0.028 0.000 0.898 16 L HN 0.078 nan 8.230 nan 0.000 0.433 17 L N -0.168 121.034 121.223 -0.034 0.000 2.013 17 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 17 L C 2.031 178.883 176.870 -0.030 0.000 1.073 17 L CA 2.194 57.014 54.840 -0.034 0.000 0.753 17 L CB -1.151 40.884 42.059 -0.039 0.000 0.890 17 L HN 0.323 nan 8.230 nan 0.000 0.432 18 D N -0.238 120.145 120.400 -0.029 0.000 2.123 18 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 18 D C 2.126 178.412 176.300 -0.023 0.000 0.992 18 D CA 1.728 55.712 54.000 -0.027 0.000 0.833 18 D CB -0.063 40.722 40.800 -0.025 0.000 0.954 18 D HN 0.605 nan 8.370 nan 0.000 0.455 19 E N -0.255 119.933 120.200 -0.021 0.000 2.072 19 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 19 E C 1.870 178.460 176.600 -0.017 0.000 0.982 19 E CA 1.002 57.391 56.400 -0.018 0.000 0.803 19 E CB 0.355 30.046 29.700 -0.016 0.000 0.755 19 E HN 0.276 nan 8.360 nan 0.000 0.453 20 V N -3.224 116.679 119.914 -0.018 0.000 3.477 20 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 20 V C 0.628 176.711 176.094 -0.018 0.000 1.433 20 V CA -0.022 62.268 62.300 -0.016 0.000 1.052 20 V CB -0.103 31.712 31.823 -0.014 0.000 0.895 20 V HN 0.240 nan 8.190 nan 0.000 0.438 21 G N 0.831 109.618 108.800 -0.022 0.000 2.860 21 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.553 21 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.553 21 G C -0.034 174.852 174.900 -0.024 0.000 1.439 21 G CA 0.057 45.143 45.100 -0.023 0.000 0.879 21 G HN 0.735 nan 8.290 nan 0.000 0.545 22 L N 0.024 121.232 121.223 -0.025 0.000 2.083 22 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 22 L C 2.420 179.277 176.870 -0.021 0.000 1.083 22 L CA 2.989 57.814 54.840 -0.025 0.000 0.752 22 L CB -0.557 41.488 42.059 -0.024 0.000 0.899 22 L HN 0.638 nan 8.230 nan 0.000 0.433 23 D N -0.584 119.806 120.400 -0.017 0.000 2.263 23 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 23 D C 1.916 178.209 176.300 -0.012 0.000 0.971 23 D CA 1.281 55.273 54.000 -0.013 0.000 0.867 23 D CB -0.205 40.588 40.800 -0.011 0.000 0.929 23 D HN 0.529 nan 8.370 nan 0.000 0.492 24 G N 0.168 108.959 108.800 -0.014 0.000 2.985 24 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 24 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 24 G C 0.534 175.424 174.900 -0.015 0.000 1.165 24 G CA -0.148 44.944 45.100 -0.012 0.000 0.776 24 G HN 0.085 nan 8.290 nan 0.000 0.541 25 V N 2.185 122.087 119.914 -0.021 0.000 2.368 25 V HA 0.503 4.623 4.120 -0.000 0.000 0.266 25 V C 0.131 176.209 176.094 -0.027 0.000 1.045 25 V CA -0.293 61.989 62.300 -0.030 0.000 0.899 25 V CB 0.442 32.239 31.823 -0.043 0.000 1.006 25 V HN 0.396 nan 8.190 nan 0.000 0.470 26 S N 2.180 117.867 115.700 -0.023 0.000 2.564 26 S HA 0.319 4.788 4.470 -0.000 0.000 0.274 26 S C 0.660 175.245 174.600 -0.024 0.000 1.124 26 S CA -0.034 58.157 58.200 -0.015 0.000 0.869 26 S CB 1.761 64.965 63.200 0.007 0.000 1.105 26 S HN 0.461 nan 8.310 nan 0.000 0.472 27 T N 0.681 115.217 114.554 -0.030 0.000 2.737 27 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 27 T C 1.810 176.505 174.700 -0.009 0.000 1.040 27 T CA 2.007 64.066 62.100 -0.069 0.000 1.142 27 T CB -0.516 68.267 68.868 -0.141 0.000 0.861 27 T HN 0.636 nan 8.240 nan 0.000 0.456 28 R N 0.111 120.631 120.500 0.034 0.000 2.062 28 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 28 R C 2.645 178.961 176.300 0.027 0.000 1.136 28 R CA 1.552 57.681 56.100 0.047 0.000 0.948 28 R CB -0.284 30.049 30.300 0.055 0.000 0.845 28 R HN 0.277 nan 8.270 nan 0.000 0.430 29 R N 0.324 120.833 120.500 0.014 0.000 2.096 29 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 29 R C 2.313 178.615 176.300 0.003 0.000 1.127 29 R CA 1.289 57.394 56.100 0.008 0.000 0.968 29 R CB -0.293 30.008 30.300 0.001 0.000 0.861 29 R HN 0.222 nan 8.270 nan 0.000 0.440 30 L N 0.291 121.511 121.223 -0.005 0.000 2.056 30 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 30 L C 2.152 179.028 176.870 0.010 0.000 1.078 30 L CA 2.021 56.856 54.840 -0.008 0.000 0.749 30 L CB -0.744 41.298 42.059 -0.028 0.000 0.901 30 L HN 0.225 nan 8.230 nan 0.000 0.433 31 A N -0.363 122.467 122.820 0.017 0.000 1.877 31 A HA -0.287 4.032 4.320 -0.000 0.000 0.216 31 A C 2.438 180.044 177.584 0.036 0.000 1.186 31 A CA 2.066 54.126 52.037 0.038 0.000 0.620 31 A CB -0.669 18.363 19.000 0.054 0.000 0.822 31 A HN 0.501 nan 8.150 nan 0.000 0.443 32 K N -0.483 119.934 120.400 0.030 0.000 2.001 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 32 K C 2.342 178.954 176.600 0.020 0.000 1.050 32 K CA 1.911 58.213 56.287 0.025 0.000 0.934 32 K CB -0.275 32.238 32.500 0.021 0.000 0.718 32 K HN 0.402 nan 8.250 nan 0.000 0.443 33 R N 0.440 120.949 120.500 0.015 0.000 2.103 33 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 33 R C 2.195 178.503 176.300 0.014 0.000 1.142 33 R CA 1.846 57.952 56.100 0.010 0.000 0.960 33 R CB -0.304 29.998 30.300 0.003 0.000 0.858 33 R HN 0.270 nan 8.270 nan 0.000 0.439 34 L N -0.246 120.989 121.223 0.020 0.000 2.551 34 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 34 L C 1.098 177.985 176.870 0.029 0.000 1.153 34 L CA 0.623 55.479 54.840 0.026 0.000 0.851 34 L CB 0.017 42.099 42.059 0.039 0.000 0.959 34 L HN 0.579 nan 8.230 nan 0.000 0.451 35 G N 0.347 109.164 108.800 0.028 0.000 2.246 35 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.273 35 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.273 35 G C -0.243 174.678 174.900 0.035 0.000 1.055 35 G CA 0.336 45.452 45.100 0.027 0.000 0.851 35 G HN 0.168 nan 8.290 nan 0.000 0.500 36 V N -1.088 118.853 119.914 0.045 0.000 3.147 36 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 36 V C -0.036 176.096 176.094 0.063 0.000 1.209 36 V CA -0.865 61.470 62.300 0.057 0.000 1.023 36 V CB 2.208 34.074 31.823 0.071 0.000 1.059 36 V HN 0.423 nan 8.190 nan 0.000 0.435 37 E N 1.054 121.297 120.200 0.072 0.000 2.254 37 E HA 0.374 4.723 4.350 -0.000 0.000 0.261 37 E C 0.506 177.175 176.600 0.115 0.000 1.051 37 E CA -0.412 56.037 56.400 0.082 0.000 0.902 37 E CB 1.462 31.205 29.700 0.072 0.000 1.168 37 E HN 0.661 nan 8.360 nan 0.000 0.423 38 Q N 0.566 120.452 119.800 0.143 0.000 2.077 38 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 38 Q C -0.946 175.251 176.000 0.328 0.000 0.989 38 Q CA 1.776 57.719 55.803 0.234 0.000 0.853 38 Q CB -0.957 27.980 28.738 0.330 0.000 0.907 38 Q HN 0.398 nan 8.270 nan 0.000 0.418 39 P HA -0.165 nan 4.420 nan 0.000 0.216 39 P C 1.180 178.601 177.300 0.201 0.000 1.154 39 P CA 1.532 64.766 63.100 0.224 0.000 0.865 39 P CB -0.063 31.703 31.700 0.110 0.000 0.789 40 S N -0.793 115.004 115.700 0.162 0.000 2.383 40 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 40 S C 1.854 176.559 174.600 0.175 0.000 1.030 40 S CA 1.010 59.297 58.200 0.145 0.000 1.002 40 S CB -1.058 62.220 63.200 0.129 0.000 0.829 40 S HN 0.140 nan 8.310 nan 0.000 0.467 41 L N -0.513 120.821 121.223 0.185 0.000 2.131 41 L HA -0.018 4.321 4.340 -0.000 0.000 0.206 41 L C 1.735 178.679 176.870 0.124 0.000 1.087 41 L CA 1.170 56.121 54.840 0.184 0.000 0.767 41 L CB -0.197 41.886 42.059 0.040 0.000 0.917 41 L HN 0.328 nan 8.230 nan 0.000 0.441 42 Y N -2.265 118.127 120.300 0.154 0.000 2.571 42 Y HA -0.236 4.314 4.550 -0.000 0.000 0.294 42 Y C 1.988 177.891 175.900 0.004 0.000 1.141 42 Y CA 0.827 58.984 58.100 0.094 0.000 1.308 42 Y CB -0.479 38.007 38.460 0.043 0.000 1.002 42 Y HN 0.235 nan 8.280 nan 0.000 0.551 43 W N -0.366 120.874 121.300 -0.100 0.000 2.317 43 W HA -0.368 4.292 4.660 -0.000 0.000 0.318 43 W C 1.507 177.790 176.519 -0.392 0.000 1.227 43 W CA 2.178 59.307 57.345 -0.360 0.000 1.269 43 W CB -0.453 28.555 29.460 -0.754 0.000 1.155 43 W HN 0.110 nan 8.180 nan 0.000 0.484 44 Y N -2.526 117.901 120.300 0.211 0.000 2.269 44 Y HA 0.116 4.666 4.550 -0.000 0.000 0.294 44 Y C 0.387 175.863 175.900 -0.706 0.000 1.120 44 Y CA 0.643 58.587 58.100 -0.260 0.000 1.159 44 Y CB -0.784 37.321 38.460 -0.593 0.000 1.024 44 Y HN -0.332 nan 8.280 nan 0.000 0.532 45 F N -0.362 119.737 119.950 0.249 0.000 2.496 45 F HA 0.467 4.993 4.527 -0.000 0.000 0.341 45 F C 0.832 176.718 175.800 0.142 0.000 1.134 45 F CA -1.339 56.744 58.000 0.139 0.000 0.968 45 F CB 1.332 40.373 39.000 0.068 0.000 1.205 45 F HN -0.259 nan 8.300 nan 0.000 0.436 46 R N 0.075 120.737 120.500 0.271 0.000 2.073 46 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 46 R C 0.822 177.331 176.300 0.348 0.000 1.120 46 R CA 1.368 57.630 56.100 0.269 0.000 0.967 46 R CB -0.087 30.282 30.300 0.115 0.000 0.862 46 R HN 0.679 nan 8.270 nan 0.000 0.436 47 T N -2.301 112.411 114.554 0.264 0.000 2.942 47 T HA 0.263 4.613 4.350 -0.000 0.000 0.289 47 T C 0.702 175.518 174.700 0.192 0.000 1.044 47 T CA -0.976 61.265 62.100 0.234 0.000 1.023 47 T CB 2.382 71.332 68.868 0.137 0.000 1.123 47 T HN -0.172 nan 8.240 nan 0.000 0.512 48 K N 0.601 121.093 120.400 0.152 0.000 2.127 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 48 K C 2.264 178.882 176.600 0.030 0.000 1.047 48 K CA 1.707 58.032 56.287 0.064 0.000 0.927 48 K CB -0.255 32.280 32.500 0.060 0.000 0.716 48 K HN 0.660 nan 8.250 nan 0.000 0.450 49 R N -0.225 120.308 120.500 0.055 0.000 2.153 49 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 49 R C 1.290 177.618 176.300 0.046 0.000 1.072 49 R CA 1.229 57.350 56.100 0.035 0.000 0.990 49 R CB 0.006 30.327 30.300 0.036 0.000 0.889 49 R HN 0.309 nan 8.270 nan 0.000 0.452 50 D N 0.859 121.321 120.400 0.104 0.000 2.104 50 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 50 D C 1.816 178.177 176.300 0.102 0.000 0.994 50 D CA 0.970 55.085 54.000 0.191 0.000 0.830 50 D CB -0.156 40.837 40.800 0.322 0.000 0.959 50 D HN 0.144 nan 8.370 nan 0.000 0.452 51 L N 0.823 121.984 121.223 -0.103 0.000 1.994 51 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 51 L C 2.315 178.969 176.870 -0.360 0.000 1.071 51 L CA 1.412 55.896 54.840 -0.592 0.000 0.745 51 L CB -0.684 41.103 42.059 -0.454 0.000 0.892 51 L HN -0.012 nan 8.230 nan 0.000 0.431 52 L N -1.146 119.975 121.223 -0.171 0.000 2.042 52 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 52 L C 2.387 179.211 176.870 -0.077 0.000 1.076 52 L CA 1.842 56.617 54.840 -0.109 0.000 0.749 52 L CB -1.042 40.981 42.059 -0.060 0.000 0.893 52 L HN 0.304 nan 8.230 nan 0.000 0.432 53 T N -0.071 114.458 114.554 -0.042 0.000 2.684 53 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 53 T C 1.137 175.842 174.700 0.008 0.000 1.036 53 T CA 0.941 63.040 62.100 -0.001 0.000 1.148 53 T CB -0.271 68.619 68.868 0.037 0.000 0.863 53 T HN 0.436 nan 8.240 nan 0.000 0.436 57 Q N 0.431 120.273 119.800 0.070 0.000 1.948 57 Q HA -0.152 4.187 4.340 -0.000 0.000 0.205 57 Q C 2.247 178.293 176.000 0.077 0.000 0.992 57 Q CA 2.349 58.205 55.803 0.090 0.000 0.849 57 Q CB -0.273 28.513 28.738 0.079 0.000 0.918 57 Q HN 0.839 nan 8.270 nan 0.000 0.421 58 A N 0.995 123.845 122.820 0.050 0.000 1.927 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 58 A C 1.374 178.976 177.584 0.029 0.000 1.185 58 A CA 1.520 53.578 52.037 0.035 0.000 0.639 58 A CB -1.170 17.838 19.000 0.015 0.000 0.820 58 A HN 0.574 nan 8.150 nan 0.000 0.451 62 P HA -0.130 nan 4.420 nan 0.000 0.220 62 P C 1.247 178.604 177.300 0.095 0.000 1.148 62 P CA 1.357 64.486 63.100 0.048 0.000 0.803 62 P CB -0.290 31.421 31.700 0.018 0.000 0.782 63 H N -0.294 118.780 119.070 0.007 0.000 2.489 63 H HA -0.041 4.515 4.556 -0.000 0.000 0.293 63 H C 1.440 176.791 175.328 0.039 0.000 1.066 63 H CA 0.820 56.885 56.048 0.027 0.000 1.305 63 H CB 0.116 29.923 29.762 0.076 0.000 1.386 63 H HN 0.040 nan 8.280 nan 0.000 0.551 64 A N 0.314 123.155 122.820 0.035 0.000 2.235 64 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 64 A C 2.270 179.845 177.584 -0.015 0.000 1.172 64 A CA 0.674 52.694 52.037 -0.029 0.000 0.786 64 A CB -0.423 18.580 19.000 0.004 0.000 0.804 64 A HN 0.518 nan 8.150 nan 0.000 0.479 65 A N -0.457 122.367 122.820 0.007 0.000 2.209 65 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 65 A C 0.912 178.496 177.584 0.000 0.000 1.158 65 A CA 0.577 52.619 52.037 0.007 0.000 0.742 65 A CB -0.175 18.834 19.000 0.015 0.000 0.790 65 A HN 0.428 nan 8.150 nan 0.000 0.472 66 E N 1.013 121.203 120.200 -0.017 0.000 2.338 66 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 66 E C -2.544 174.054 176.600 -0.004 0.000 1.029 66 E CA -2.273 54.118 56.400 -0.015 0.000 0.872 66 E CB 0.399 30.068 29.700 -0.052 0.000 1.015 66 E HN 0.151 nan 8.360 nan 0.000 0.417 67 P HA 0.026 nan 4.420 nan 0.000 0.269 67 P C -0.549 176.779 177.300 0.047 0.000 1.209 67 P CA 0.018 63.130 63.100 0.021 0.000 0.776 67 P CB 0.435 32.147 31.700 0.021 0.000 0.876 68 L N 4.403 125.632 121.223 0.009 0.000 2.473 68 L HA 0.218 4.558 4.340 -0.000 0.000 0.268 68 L C -1.546 175.250 176.870 -0.124 0.000 1.215 68 L CA -1.573 53.257 54.840 -0.015 0.000 0.823 68 L CB -0.408 41.619 42.059 -0.053 0.000 1.099 68 L HN 0.347 nan 8.230 nan 0.000 0.483 69 P HA 0.042 nan 4.420 nan 0.000 0.270 69 P C -1.056 175.922 177.300 -0.536 0.000 1.223 69 P CA -0.217 62.352 63.100 -0.885 0.000 0.785 69 P CB 0.622 30.847 31.700 -2.459 0.000 0.923 70 E N 1.491 121.455 120.200 -0.392 0.000 2.204 70 E HA 0.381 4.730 4.350 -0.000 0.000 0.276 70 E C -2.264 174.325 176.600 -0.018 0.000 0.974 70 E CA -2.539 53.773 56.400 -0.146 0.000 0.815 70 E CB 0.510 30.176 29.700 -0.057 0.000 1.119 70 E HN 0.293 nan 8.360 nan 0.000 0.393 71 P HA 0.076 nan 4.420 nan 0.000 0.264 71 P C 0.368 177.764 177.300 0.161 0.000 1.193 71 P CA 0.872 64.067 63.100 0.159 0.000 0.763 71 P CB 0.743 32.494 31.700 0.086 0.000 0.810 72 G N 1.926 110.853 108.800 0.212 0.000 2.284 72 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.230 72 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.230 72 G C 0.221 175.243 174.900 0.203 0.000 1.021 72 G CA 0.269 45.463 45.100 0.157 0.000 0.619 72 G HN 0.724 nan 8.290 nan 0.000 0.510 73 E N 1.398 121.758 120.200 0.268 0.000 2.408 73 E HA 0.388 4.738 4.350 -0.000 0.000 0.259 73 E C -0.053 176.768 176.600 0.369 0.000 1.110 73 E CA -0.007 56.545 56.400 0.252 0.000 0.929 73 E CB 0.525 30.327 29.700 0.170 0.000 0.971 73 E HN 0.162 nan 8.360 nan 0.000 0.438 74 D N 3.464 124.017 120.400 0.256 0.000 2.479 74 D HA -0.161 4.479 4.640 -0.000 0.000 0.257 74 D C 0.792 177.297 176.300 0.343 0.000 1.230 74 D CA -0.029 54.091 54.000 0.200 0.000 0.912 74 D CB 0.202 41.041 40.800 0.064 0.000 1.130 74 D HN 0.666 nan 8.370 nan 0.000 0.515 75 W N 4.650 126.170 121.300 0.368 0.000 2.392 75 W HA -0.186 4.474 4.660 -0.000 0.000 0.279 75 W C 1.086 177.951 176.519 0.576 0.000 1.225 75 W CA 0.425 58.051 57.345 0.468 0.000 1.233 75 W CB -0.848 28.637 29.460 0.042 0.000 1.122 75 W HN 0.543 nan 8.180 nan 0.000 0.561 76 H N 1.134 119.624 119.070 -0.968 0.000 2.343 76 H HA 0.054 4.610 4.556 -0.000 0.000 0.303 76 H C 2.504 177.634 175.328 -0.330 0.000 1.068 76 H CA 2.306 57.562 56.048 -1.321 0.000 1.359 76 H CB -0.760 28.157 29.762 -1.409 0.000 1.402 76 H HN 0.151 nan 8.280 nan 0.000 0.515 77 G N -0.268 108.551 108.800 0.031 0.000 2.418 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 77 G C 1.840 176.843 174.900 0.172 0.000 1.158 77 G CA 0.574 45.724 45.100 0.082 0.000 0.771 77 G HN 0.553 nan 8.290 nan 0.000 0.545 78 W N 0.809 122.196 121.300 0.145 0.000 2.335 78 W HA -0.079 4.581 4.660 -0.000 0.000 0.311 78 W C 2.134 178.792 176.519 0.232 0.000 1.213 78 W CA 1.581 59.025 57.345 0.165 0.000 1.274 78 W CB -0.567 29.007 29.460 0.191 0.000 1.148 78 W HN 0.120 nan 8.180 nan 0.000 0.498 79 F N 0.662 120.709 119.950 0.163 0.000 2.161 79 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 79 F C 2.082 177.759 175.800 -0.205 0.000 1.089 79 F CA 2.223 60.170 58.000 -0.088 0.000 1.282 79 F CB -0.464 38.762 39.000 0.376 0.000 1.010 79 F HN -0.144 nan 8.300 nan 0.000 0.485 80 L N -0.195 121.100 121.223 0.120 0.000 2.005 80 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 80 L C 2.648 179.446 176.870 -0.120 0.000 1.072 80 L CA 1.447 56.314 54.840 0.045 0.000 0.744 80 L CB -0.805 41.318 42.059 0.106 0.000 0.895 80 L HN -0.005 nan 8.230 nan 0.000 0.433 81 R N 0.170 120.570 120.500 -0.167 0.000 2.113 81 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 81 R C 2.133 178.268 176.300 -0.275 0.000 1.142 81 R CA 2.167 58.152 56.100 -0.192 0.000 0.953 81 R CB -0.690 29.502 30.300 -0.179 0.000 0.860 81 R HN 0.370 nan 8.270 nan 0.000 0.438 82 N N -0.232 118.120 118.700 -0.579 0.000 2.120 82 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 82 N C 1.381 176.760 175.510 -0.219 0.000 1.024 82 N CA 2.005 54.738 53.050 -0.528 0.000 0.852 82 N CB -0.048 37.690 38.487 -1.250 0.000 1.003 82 N HN 0.075 nan 8.380 nan 0.000 0.424 83 T N 0.002 114.354 114.554 -0.337 0.000 2.857 83 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 83 T C 1.803 176.485 174.700 -0.031 0.000 1.048 83 T CA 0.778 62.773 62.100 -0.175 0.000 1.139 83 T CB -0.138 68.606 68.868 -0.207 0.000 0.874 83 T HN 0.264 nan 8.240 nan 0.000 0.455 84 R N 1.143 121.613 120.500 -0.049 0.000 2.091 84 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 84 R C 2.900 179.181 176.300 -0.031 0.000 1.136 84 R CA 1.527 57.613 56.100 -0.024 0.000 0.959 84 R CB -0.592 29.694 30.300 -0.023 0.000 0.856 84 R HN 0.279 nan 8.270 nan 0.000 0.437 85 S N 0.386 116.083 115.700 -0.006 0.000 2.370 85 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 85 S C 1.698 176.241 174.600 -0.094 0.000 1.033 85 S CA 1.185 59.417 58.200 0.054 0.000 1.011 85 S CB -0.274 63.070 63.200 0.241 0.000 0.852 85 S HN 0.357 nan 8.310 nan 0.000 0.457 86 F N 2.667 122.329 119.950 -0.480 0.000 2.102 86 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 86 F C 2.436 178.000 175.800 -0.394 0.000 1.105 86 F CA 2.008 59.556 58.000 -0.754 0.000 1.239 86 F CB -0.700 37.929 39.000 -0.618 0.000 0.991 86 F HN 0.182 nan 8.300 nan 0.000 0.474 87 R N 0.322 120.659 120.500 -0.272 0.000 2.083 87 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 87 R C 2.423 178.559 176.300 -0.274 0.000 1.137 87 R CA 1.828 57.755 56.100 -0.288 0.000 0.951 87 R CB -0.293 29.939 30.300 -0.114 0.000 0.851 87 R HN 0.251 nan 8.270 nan 0.000 0.434 88 R N -0.495 119.891 120.500 -0.189 0.000 2.096 88 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 88 R C 2.264 178.460 176.300 -0.173 0.000 1.127 88 R CA 1.879 57.894 56.100 -0.142 0.000 0.968 88 R CB -0.363 29.890 30.300 -0.079 0.000 0.861 88 R HN 0.310 nan 8.270 nan 0.000 0.440 89 T N 1.891 116.308 114.554 -0.228 0.000 2.643 89 T HA -0.121 4.228 4.350 -0.000 0.000 0.264 89 T C 1.950 176.491 174.700 -0.264 0.000 1.045 89 T CA 1.243 63.212 62.100 -0.219 0.000 1.155 89 T CB -0.289 68.442 68.868 -0.229 0.000 0.863 89 T HN 0.115 nan 8.240 nan 0.000 0.420 90 L N 0.346 121.317 121.223 -0.419 0.000 2.013 90 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 90 L C 2.544 179.269 176.870 -0.241 0.000 1.073 90 L CA 0.969 55.583 54.840 -0.377 0.000 0.753 90 L CB -0.689 41.048 42.059 -0.536 0.000 0.890 90 L HN 0.197 nan 8.230 nan 0.000 0.432 91 L N 0.220 121.309 121.223 -0.224 0.000 2.093 91 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 91 L C 2.583 179.384 176.870 -0.115 0.000 1.085 91 L CA 1.907 56.656 54.840 -0.153 0.000 0.755 91 L CB -0.706 41.270 42.059 -0.138 0.000 0.904 91 L HN 0.151 nan 8.230 nan 0.000 0.435 92 A N -0.763 121.989 122.820 -0.112 0.000 2.015 92 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 92 A C 1.482 179.022 177.584 -0.073 0.000 1.163 92 A CA 0.562 52.550 52.037 -0.081 0.000 0.646 92 A CB -0.445 18.512 19.000 -0.071 0.000 0.806 92 A HN 0.386 nan 8.150 nan 0.000 0.448 93 R N 0.454 120.902 120.500 -0.086 0.000 2.349 93 R HA 0.357 4.697 4.340 -0.000 0.000 0.299 93 R C 0.135 176.396 176.300 -0.065 0.000 1.027 93 R CA -0.696 55.362 56.100 -0.070 0.000 0.958 93 R CB 0.188 30.443 30.300 -0.075 0.000 1.047 93 R HN 0.345 nan 8.270 nan 0.000 0.468 94 R N 3.272 123.742 120.500 -0.051 0.000 2.484 94 R HA -0.039 4.301 4.340 -0.000 0.000 0.293 94 R C -0.619 175.654 176.300 -0.044 0.000 1.023 94 R CA 0.704 56.777 56.100 -0.045 0.000 1.037 94 R CB 0.164 30.442 30.300 -0.037 0.000 0.951 94 R HN 0.799 nan 8.270 nan 0.000 0.418 95 D N 2.562 122.935 120.400 -0.045 0.000 2.837 95 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 95 D C 0.892 177.167 176.300 -0.042 0.000 1.152 95 D CA 1.220 55.196 54.000 -0.040 0.000 0.736 95 D CB -1.084 39.697 40.800 -0.031 0.000 1.084 95 D HN 0.897 nan 8.370 nan 0.000 0.429 96 G N 0.346 109.109 108.800 -0.062 0.000 2.402 96 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 96 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 96 G C 1.727 176.590 174.900 -0.062 0.000 1.162 96 G CA 1.511 46.566 45.100 -0.075 0.000 0.777 96 G HN 0.536 nan 8.290 nan 0.000 0.539 97 A N 0.791 123.565 122.820 -0.077 0.000 1.877 97 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 97 A C 2.440 180.037 177.584 0.022 0.000 1.186 97 A CA 1.502 53.513 52.037 -0.042 0.000 0.620 97 A CB -0.381 18.574 19.000 -0.075 0.000 0.822 97 A HN 0.310 nan 8.150 nan 0.000 0.443 98 R N -1.093 119.405 120.500 -0.002 0.000 2.081 98 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 98 R C 2.136 178.442 176.300 0.010 0.000 1.131 98 R CA 1.468 57.570 56.100 0.003 0.000 0.960 98 R CB -0.700 29.593 30.300 -0.011 0.000 0.856 98 R HN 0.524 nan 8.270 nan 0.000 0.436 99 L N 0.417 121.646 121.223 0.010 0.000 2.042 99 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 99 L C 2.350 179.245 176.870 0.041 0.000 1.076 99 L CA 1.914 56.761 54.840 0.012 0.000 0.749 99 L CB -0.734 41.327 42.059 0.002 0.000 0.893 99 L HN 0.237 nan 8.230 nan 0.000 0.432 100 H N -0.877 118.175 119.070 -0.030 0.000 2.389 100 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 100 H C 1.856 177.197 175.328 0.022 0.000 1.081 100 H CA 1.302 57.347 56.048 -0.005 0.000 1.345 100 H CB 0.373 30.120 29.762 -0.024 0.000 1.393 100 H HN 0.518 nan 8.280 nan 0.000 0.520 101 A N -0.069 122.764 122.820 0.022 0.000 2.072 101 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 101 A C 2.409 179.974 177.584 -0.031 0.000 1.156 101 A CA 0.834 52.868 52.037 -0.005 0.000 0.701 101 A CB -0.429 18.593 19.000 0.038 0.000 0.816 101 A HN 0.468 nan 8.150 nan 0.000 0.458 102 G N -0.530 108.254 108.800 -0.028 0.000 3.026 102 G HA2 0.337 4.296 3.960 -0.000 0.000 0.208 102 G HA3 0.337 4.296 3.960 -0.000 0.000 0.208 102 G C 0.470 175.351 174.900 -0.033 0.000 1.169 102 G CA 0.900 45.985 45.100 -0.025 0.000 0.788 102 G HN 0.886 nan 8.290 nan 0.000 0.533 103 S N -1.212 114.453 115.700 -0.058 0.000 2.607 103 S HA 0.708 5.177 4.470 -0.000 0.000 0.273 103 S C -1.164 173.390 174.600 -0.077 0.000 1.148 103 S CA -0.963 57.206 58.200 -0.052 0.000 0.833 103 S CB 2.355 65.529 63.200 -0.044 0.000 1.130 103 S HN 0.064 nan 8.310 nan 0.000 0.470 104 R N 1.465 121.944 120.500 -0.036 0.000 2.346 104 R HA 0.713 5.052 4.340 -0.000 0.000 0.311 104 R C -2.344 173.950 176.300 -0.011 0.000 0.983 104 R CA -1.553 54.533 56.100 -0.023 0.000 0.880 104 R CB 0.963 31.270 30.300 0.013 0.000 1.100 104 R HN 0.602 nan 8.270 nan 0.000 0.453 109 L N 0.850 122.113 121.223 0.067 0.000 2.017 109 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 109 L C 1.957 178.858 176.870 0.052 0.000 1.073 109 L CA 2.439 57.316 54.840 0.061 0.000 0.745 109 L CB -0.008 42.084 42.059 0.055 0.000 0.894 109 L HN 0.271 nan 8.230 nan 0.000 0.432 110 D N -0.620 119.807 120.400 0.044 0.000 2.116 110 D HA -0.264 4.376 4.640 -0.000 0.000 0.193 110 D C 2.212 178.536 176.300 0.039 0.000 0.998 110 D CA 1.410 55.432 54.000 0.037 0.000 0.836 110 D CB -0.208 40.611 40.800 0.031 0.000 0.951 110 D HN 0.296 nan 8.370 nan 0.000 0.449 111 R N 0.648 121.173 120.500 0.043 0.000 2.091 111 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 111 R C 2.093 178.431 176.300 0.063 0.000 1.136 111 R CA 1.050 57.176 56.100 0.043 0.000 0.959 111 R CB -0.227 30.096 30.300 0.038 0.000 0.856 111 R HN 0.037 nan 8.270 nan 0.000 0.437 112 V N 1.041 121.001 119.914 0.076 0.000 2.295 112 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 112 V C 2.516 178.660 176.094 0.082 0.000 1.049 112 V CA 2.087 64.443 62.300 0.094 0.000 1.024 112 V CB -0.620 31.256 31.823 0.088 0.000 0.648 112 V HN 0.325 nan 8.190 nan 0.000 0.447 113 R N 0.604 121.140 120.500 0.059 0.000 2.073 113 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 113 R C 2.370 178.694 176.300 0.041 0.000 1.134 113 R CA 1.931 58.059 56.100 0.046 0.000 0.952 113 R CB -0.736 29.584 30.300 0.033 0.000 0.850 113 R HN 0.456 nan 8.270 nan 0.000 0.433 114 R N 0.499 121.020 120.500 0.036 0.000 2.113 114 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 114 R C 0.304 176.618 176.300 0.023 0.000 1.142 114 R CA 1.744 57.859 56.100 0.024 0.000 0.953 114 R CB -0.139 30.169 30.300 0.013 0.000 0.860 114 R HN 0.157 nan 8.270 nan 0.000 0.438 118 F N 2.752 122.617 119.950 -0.142 0.000 2.095 118 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 118 F C 1.862 177.577 175.800 -0.142 0.000 1.104 118 F CA 1.557 59.446 58.000 -0.186 0.000 1.232 118 F CB -0.320 38.466 39.000 -0.355 0.000 0.987 118 F HN -0.070 nan 8.300 nan 0.000 0.475 119 L N -0.369 120.645 121.223 -0.348 0.000 1.994 119 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 119 L C 2.470 179.141 176.870 -0.331 0.000 1.071 119 L CA 1.391 56.023 54.840 -0.346 0.000 0.745 119 L CB -0.920 41.121 42.059 -0.030 0.000 0.892 119 L HN 0.051 nan 8.230 nan 0.000 0.431 120 V N 0.143 119.936 119.914 -0.202 0.000 2.332 120 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 120 V C 2.704 178.684 176.094 -0.189 0.000 1.055 120 V CA 1.861 64.060 62.300 -0.168 0.000 1.038 120 V CB -0.952 30.811 31.823 -0.099 0.000 0.651 120 V HN 0.513 nan 8.190 nan 0.000 0.450 121 A N -0.627 122.071 122.820 -0.204 0.000 2.019 121 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 121 A C 2.304 179.752 177.584 -0.227 0.000 1.164 121 A CA 1.911 53.839 52.037 -0.181 0.000 0.644 121 A CB -0.430 18.491 19.000 -0.132 0.000 0.805 121 A HN 0.524 nan 8.150 nan 0.000 0.449 122 S N -1.662 113.818 115.700 -0.367 0.000 2.593 122 S HA 0.364 4.833 4.470 -0.000 0.000 0.217 122 S C 1.294 175.736 174.600 -0.264 0.000 0.966 122 S CA 0.749 58.756 58.200 -0.321 0.000 0.914 122 S CB 0.163 63.063 63.200 -0.499 0.000 0.776 122 S HN 1.575 nan 8.310 nan 0.000 0.523 123 G N 0.912 109.549 108.800 -0.272 0.000 2.148 123 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.203 123 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.203 123 G C -0.052 174.660 174.900 -0.313 0.000 0.993 123 G CA -0.221 44.740 45.100 -0.232 0.000 0.661 123 G HN 0.391 nan 8.290 nan 0.000 0.518 124 V N 1.314 120.983 119.914 -0.408 0.000 2.406 124 V HA 0.453 4.573 4.120 -0.000 0.000 0.272 124 V C -1.505 174.462 176.094 -0.210 0.000 1.043 124 V CA -1.732 60.325 62.300 -0.405 0.000 0.915 124 V CB 1.233 32.718 31.823 -0.562 0.000 0.988 124 V HN 0.127 nan 8.190 nan 0.000 0.466 125 P HA 0.116 nan 4.420 nan 0.000 0.271 125 P C 0.864 178.138 177.300 -0.043 0.000 1.218 125 P CA -0.151 62.927 63.100 -0.038 0.000 0.780 125 P CB 0.874 32.622 31.700 0.080 0.000 0.901 126 E N 3.507 123.671 120.200 -0.060 0.000 2.095 126 E HA -0.339 4.011 4.350 -0.000 0.000 0.212 126 E C 1.917 178.469 176.600 -0.079 0.000 1.044 126 E CA 2.179 58.543 56.400 -0.060 0.000 0.857 126 E CB -0.443 29.225 29.700 -0.053 0.000 0.764 126 E HN 0.236 nan 8.360 nan 0.000 0.462 127 R N -0.268 120.149 120.500 -0.139 0.000 2.096 127 R HA -0.175 4.164 4.340 -0.000 0.000 0.240 127 R C 2.456 178.587 176.300 -0.282 0.000 1.139 127 R CA 2.393 58.353 56.100 -0.234 0.000 0.952 127 R CB -0.816 29.274 30.300 -0.350 0.000 0.854 127 R HN 0.496 nan 8.270 nan 0.000 0.436 128 H N -0.440 118.584 119.070 -0.077 0.000 2.423 128 H HA 0.077 4.633 4.556 -0.000 0.000 0.297 128 H C 1.835 177.112 175.328 -0.085 0.000 1.075 128 H CA 1.354 57.345 56.048 -0.096 0.000 1.342 128 H CB -0.311 29.364 29.762 -0.145 0.000 1.395 128 H HN 0.433 nan 8.280 nan 0.000 0.530 129 A N 1.837 124.662 122.820 0.009 0.000 1.877 129 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 129 A C 1.661 179.296 177.584 0.085 0.000 1.186 129 A CA 0.674 52.728 52.037 0.029 0.000 0.620 129 A CB -0.185 18.818 19.000 0.005 0.000 0.822 129 A HN 0.263 nan 8.150 nan 0.000 0.443 135 A N 0.840 123.738 122.820 0.131 0.000 1.858 135 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 135 A C 2.287 179.985 177.584 0.190 0.000 1.190 135 A CA 2.383 54.507 52.037 0.144 0.000 0.617 135 A CB -0.611 18.451 19.000 0.103 0.000 0.827 135 A HN 0.421 nan 8.150 nan 0.000 0.443 136 A N -0.580 122.359 122.820 0.198 0.000 1.908 136 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 136 A C 2.419 180.106 177.584 0.172 0.000 1.181 136 A CA 2.087 54.250 52.037 0.210 0.000 0.627 136 A CB -1.422 17.656 19.000 0.131 0.000 0.818 136 A HN 0.790 nan 8.150 nan 0.000 0.445 137 G N -1.002 107.801 108.800 0.004 0.000 2.408 137 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 137 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 137 G C 1.785 176.805 174.900 0.200 0.000 1.150 137 G CA 0.925 45.980 45.100 -0.075 0.000 0.776 137 G HN 0.549 nan 8.290 nan 0.000 0.542 138 R N -0.982 119.638 120.500 0.200 0.000 2.093 138 R HA 0.126 4.466 4.340 -0.000 0.000 0.224 138 R C 2.200 178.641 176.300 0.234 0.000 1.101 138 R CA 0.767 56.998 56.100 0.219 0.000 0.979 138 R CB -0.473 29.950 30.300 0.205 0.000 0.877 138 R HN 0.382 nan 8.270 nan 0.000 0.441 139 F N 1.559 121.583 119.950 0.123 0.000 2.069 139 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 139 F C 1.897 177.763 175.800 0.110 0.000 1.113 139 F CA 1.999 60.065 58.000 0.108 0.000 1.214 139 F CB -0.659 38.400 39.000 0.098 0.000 0.978 139 F HN -0.103 nan 8.300 nan 0.000 0.474 140 T N 0.608 115.192 114.554 0.050 0.000 2.652 140 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 140 T C 2.177 176.844 174.700 -0.056 0.000 1.039 140 T CA 1.876 63.951 62.100 -0.041 0.000 1.153 140 T CB -0.987 68.044 68.868 0.272 0.000 0.863 140 T HN 0.182 nan 8.240 nan 0.000 0.428 141 V N 1.660 121.640 119.914 0.109 0.000 2.250 141 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 141 V C 2.905 178.984 176.094 -0.027 0.000 1.060 141 V CA 2.205 64.543 62.300 0.063 0.000 1.030 141 V CB -1.514 30.427 31.823 0.198 0.000 0.643 141 V HN 0.649 nan 8.190 nan 0.000 0.445 142 G N -1.518 107.263 108.800 -0.031 0.000 2.446 142 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 142 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 142 G C 1.765 176.580 174.900 -0.142 0.000 1.168 142 G CA 1.341 46.406 45.100 -0.059 0.000 0.771 142 G HN 0.533 nan 8.290 nan 0.000 0.551 143 C N -0.330 118.793 119.300 -0.296 0.000 2.398 143 C HA -0.052 4.408 4.460 -0.000 0.000 0.276 143 C C 3.123 177.997 174.990 -0.194 0.000 1.222 143 C CA 1.100 59.921 59.018 -0.327 0.000 1.746 143 C CB -0.882 26.529 27.740 -0.549 0.000 2.039 143 C HN 0.299 nan 8.230 nan 0.000 0.470 144 V N -0.303 119.504 119.914 -0.178 0.000 2.446 144 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 144 V C 2.302 178.333 176.094 -0.106 0.000 1.039 144 V CA 1.100 63.312 62.300 -0.147 0.000 1.045 144 V CB -0.702 31.012 31.823 -0.182 0.000 0.681 144 V HN 0.374 nan 8.190 nan 0.000 0.459 145 L N 0.505 121.675 121.223 -0.088 0.000 2.021 145 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 145 L C 2.465 179.304 176.870 -0.052 0.000 1.074 145 L CA 2.245 57.051 54.840 -0.057 0.000 0.760 145 L CB -0.827 41.209 42.059 -0.038 0.000 0.889 145 L HN 0.444 nan 8.230 nan 0.000 0.433 146 E N -1.061 119.104 120.200 -0.058 0.000 2.072 146 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 146 E C 2.116 178.687 176.600 -0.049 0.000 0.985 146 E CA 1.126 57.498 56.400 -0.047 0.000 0.801 146 E CB -0.012 29.660 29.700 -0.046 0.000 0.750 146 E HN 0.579 nan 8.360 nan 0.000 0.452 147 E N 0.277 120.438 120.200 -0.064 0.000 2.058 147 E HA -0.262 4.087 4.350 -0.000 0.000 0.194 147 E C 2.076 178.645 176.600 -0.053 0.000 0.997 147 E CA 1.578 57.943 56.400 -0.059 0.000 0.801 147 E CB 0.074 29.730 29.700 -0.074 0.000 0.746 147 E HN 0.316 nan 8.360 nan 0.000 0.450 148 Q N -0.423 119.342 119.800 -0.058 0.000 2.230 148 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 148 Q C 2.115 178.092 176.000 -0.038 0.000 0.963 148 Q CA 0.864 56.637 55.803 -0.051 0.000 0.866 148 Q CB 0.025 28.728 28.738 -0.058 0.000 0.931 148 Q HN 0.322 nan 8.270 nan 0.000 0.452 149 A N 1.756 124.555 122.820 -0.035 0.000 1.877 149 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 149 A C 1.234 178.804 177.584 -0.024 0.000 1.186 149 A CA 1.332 53.353 52.037 -0.027 0.000 0.620 149 A CB -0.328 18.658 19.000 -0.023 0.000 0.822 149 A HN 0.498 nan 8.150 nan 0.000 0.443 167 D N 3.891 124.176 120.400 -0.193 0.000 2.499 167 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 167 D C 1.027 177.275 176.300 -0.086 0.000 1.124 167 D CA -0.076 53.870 54.000 -0.090 0.000 0.938 167 D CB 0.455 41.234 40.800 -0.035 0.000 1.014 167 D HN 0.629 nan 8.370 nan 0.000 0.517 168 H N 1.785 120.885 119.070 0.051 0.000 2.428 168 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 168 H C 1.504 176.899 175.328 0.113 0.000 1.062 168 H CA 1.036 57.128 56.048 0.072 0.000 1.350 168 H CB 0.490 30.280 29.762 0.047 0.000 1.403 168 H HN 0.530 nan 8.280 nan 0.000 0.533 169 E N 1.138 121.460 120.200 0.205 0.000 2.047 169 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 169 E C 2.459 179.187 176.600 0.213 0.000 0.987 169 E CA 1.714 58.233 56.400 0.199 0.000 0.799 169 E CB 0.070 29.847 29.700 0.128 0.000 0.752 169 E HN 0.308 nan 8.360 nan 0.000 0.449 170 S N 0.039 115.814 115.700 0.125 0.000 2.406 170 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 170 S C 2.167 176.815 174.600 0.079 0.000 1.020 170 S CA 0.795 59.046 58.200 0.086 0.000 0.965 170 S CB -0.246 62.976 63.200 0.037 0.000 0.798 170 S HN 0.402 nan 8.310 nan 0.000 0.488 171 A N 1.538 124.415 122.820 0.096 0.000 1.877 171 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 171 A C 1.960 179.629 177.584 0.141 0.000 1.186 171 A CA 1.491 53.587 52.037 0.097 0.000 0.620 171 A CB -1.276 17.783 19.000 0.097 0.000 0.822 171 A HN 0.636 nan 8.150 nan 0.000 0.443 172 F N 1.098 121.093 119.950 0.075 0.000 2.091 172 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 172 F C 2.272 178.106 175.800 0.056 0.000 1.103 172 F CA 2.336 60.380 58.000 0.073 0.000 1.228 172 F CB -0.188 38.856 39.000 0.074 0.000 0.984 172 F HN 0.249 nan 8.300 nan 0.000 0.477 173 E N 0.610 120.767 120.200 -0.072 0.000 2.077 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 173 E C 2.441 178.938 176.600 -0.171 0.000 0.989 173 E CA 1.246 57.536 56.400 -0.182 0.000 0.800 173 E CB -0.870 28.848 29.700 0.031 0.000 0.746 173 E HN 0.522 nan 8.360 nan 0.000 0.452 174 A N 1.091 123.864 122.820 -0.078 0.000 1.902 174 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 174 A C 2.504 180.044 177.584 -0.073 0.000 1.181 174 A CA 1.939 53.946 52.037 -0.050 0.000 0.623 174 A CB -1.069 17.921 19.000 -0.016 0.000 0.818 174 A HN 0.341 nan 8.150 nan 0.000 0.443 175 G N -0.218 108.530 108.800 -0.087 0.000 2.418 175 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 175 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 175 G C 1.485 176.294 174.900 -0.153 0.000 1.158 175 G CA 1.231 46.285 45.100 -0.076 0.000 0.771 175 G HN 0.531 nan 8.290 nan 0.000 0.545 176 L N 1.336 122.369 121.223 -0.317 0.000 2.093 176 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 176 L C 2.961 179.717 176.870 -0.189 0.000 1.085 176 L CA 2.076 56.712 54.840 -0.341 0.000 0.755 176 L CB -0.727 40.941 42.059 -0.652 0.000 0.904 176 L HN 0.211 nan 8.230 nan 0.000 0.435 177 A N -0.364 122.360 122.820 -0.159 0.000 1.933 177 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 177 A C 2.260 179.798 177.584 -0.076 0.000 1.175 177 A CA 1.837 53.817 52.037 -0.094 0.000 0.628 177 A CB -0.867 18.093 19.000 -0.067 0.000 0.814 177 A HN 0.511 nan 8.150 nan 0.000 0.444 178 L N -0.632 120.547 121.223 -0.073 0.000 1.990 178 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 178 L C 2.553 179.380 176.870 -0.072 0.000 1.072 178 L CA 1.744 56.544 54.840 -0.068 0.000 0.755 178 L CB -0.617 41.409 42.059 -0.055 0.000 0.889 178 L HN 0.396 nan 8.230 nan 0.000 0.432 179 I N -0.694 119.828 120.570 -0.080 0.000 2.142 179 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 179 I C 2.511 178.600 176.117 -0.047 0.000 1.078 179 I CA 1.800 63.055 61.300 -0.076 0.000 1.343 179 I CB -0.503 37.449 38.000 -0.081 0.000 1.046 179 I HN 0.281 nan 8.210 nan 0.000 0.405 180 T N -0.267 114.258 114.554 -0.049 0.000 2.821 180 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 180 T C 1.490 176.172 174.700 -0.030 0.000 1.046 180 T CA 1.350 63.432 62.100 -0.030 0.000 1.139 180 T CB -0.285 68.562 68.868 -0.035 0.000 0.871 180 T HN 0.274 nan 8.240 nan 0.000 0.454 181 D N 1.016 121.389 120.400 -0.045 0.000 2.144 181 D HA -0.001 4.638 4.640 -0.000 0.000 0.200 181 D C 2.414 178.676 176.300 -0.062 0.000 0.978 181 D CA 1.106 55.075 54.000 -0.052 0.000 0.833 181 D CB -0.804 39.959 40.800 -0.062 0.000 0.961 181 D HN 0.458 nan 8.370 nan 0.000 0.470 182 G N 0.941 109.707 108.800 -0.057 0.000 2.469 182 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 182 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 182 G C 1.603 176.471 174.900 -0.052 0.000 1.150 182 G CA 0.692 45.756 45.100 -0.061 0.000 0.763 182 G HN 0.253 nan 8.290 nan 0.000 0.561 183 L N 0.645 121.883 121.223 0.024 0.000 2.027 183 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 183 L C 2.954 179.859 176.870 0.059 0.000 1.074 183 L CA 1.240 56.150 54.840 0.116 0.000 0.745 183 L CB -0.536 41.570 42.059 0.079 0.000 0.898 183 L HN 0.073 nan 8.230 nan 0.000 0.433 184 V N 0.140 120.053 119.914 -0.002 0.000 2.324 184 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 184 V C 2.688 178.751 176.094 -0.052 0.000 1.060 184 V CA 2.176 64.467 62.300 -0.016 0.000 1.042 184 V CB -0.749 31.057 31.823 -0.028 0.000 0.650 184 V HN 0.480 nan 8.190 nan 0.000 0.450 185 R N -0.814 119.608 120.500 -0.131 0.000 2.211 185 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 185 R C 1.663 177.816 176.300 -0.244 0.000 1.144 185 R CA 1.558 57.529 56.100 -0.215 0.000 0.992 185 R CB -0.319 29.797 30.300 -0.307 0.000 0.869 185 R HN 0.711 nan 8.270 nan 0.000 0.462 186 H N -1.465 117.603 119.070 -0.003 0.000 2.549 186 H HA 0.186 4.742 4.556 -0.000 0.000 0.279 186 H C 0.128 175.456 175.328 -0.001 0.000 1.018 186 H CA -0.601 55.446 56.048 -0.001 0.000 1.175 186 H CB 0.629 30.390 29.762 -0.000 0.000 1.485 186 H HN -0.116 nan 8.280 nan 0.000 0.543 187 V N 0.000 119.966 119.914 0.086 0.000 2.409 187 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 187 V CA 0.000 62.335 62.300 0.059 0.000 1.235 187 V CB 0.000 31.846 31.823 0.039 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556