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 1b4a_1_B DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 4 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 5 Q N 0.175 119.997 119.800 0.037 0.000 2.082 5 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 5 Q C 2.522 178.542 176.000 0.033 0.000 1.002 5 Q CA 2.206 58.083 55.803 0.124 0.000 0.868 5 Q CB -0.112 28.772 28.738 0.243 0.000 0.931 5 Q HN 0.452 nan 8.270 nan 0.000 0.414 6 R N -0.502 119.940 120.500 -0.097 0.000 2.073 6 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 6 R C 2.000 178.153 176.300 -0.245 0.000 1.134 6 R CA 1.594 57.389 56.100 -0.508 0.000 0.952 6 R CB -0.162 29.949 30.300 -0.316 0.000 0.850 6 R HN 0.484 nan 8.270 nan 0.000 0.433 7 H N -0.514 118.435 119.070 -0.202 0.000 2.421 7 H HA -0.095 4.461 4.556 -0.001 0.000 0.298 7 H C 2.128 177.378 175.328 -0.131 0.000 1.087 7 H CA 1.319 57.276 56.048 -0.152 0.000 1.330 7 H CB 0.078 29.784 29.762 -0.094 0.000 1.388 7 H HN 0.255 nan 8.280 nan 0.000 0.526 8 I N 0.673 121.259 120.570 0.026 0.000 2.439 8 I HA -0.196 3.973 4.170 -0.000 0.000 0.251 8 I C 2.472 178.569 176.117 -0.033 0.000 1.139 8 I CA 0.850 62.152 61.300 0.003 0.000 1.438 8 I CB 0.022 38.039 38.000 0.028 0.000 1.085 8 I HN 0.067 nan 8.210 nan 0.000 0.427 9 K N 1.790 122.134 120.400 -0.093 0.000 2.155 9 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 9 K C 1.771 178.300 176.600 -0.118 0.000 1.052 9 K CA 1.477 57.703 56.287 -0.102 0.000 0.948 9 K CB -0.367 31.994 32.500 -0.233 0.000 0.728 9 K HN 0.246 nan 8.250 nan 0.000 0.448 10 I N 0.255 120.730 120.570 -0.160 0.000 2.394 10 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 10 I C 2.328 178.381 176.117 -0.107 0.000 1.136 10 I CA 0.966 62.177 61.300 -0.149 0.000 1.425 10 I CB -0.165 37.722 38.000 -0.189 0.000 1.079 10 I HN 0.155 nan 8.210 nan 0.000 0.425 11 R N 0.513 120.962 120.500 -0.085 0.000 2.073 11 R HA -0.223 4.116 4.340 -0.000 0.000 0.234 11 R C 2.275 178.553 176.300 -0.037 0.000 1.134 11 R CA 1.827 57.892 56.100 -0.059 0.000 0.952 11 R CB -0.291 29.984 30.300 -0.041 0.000 0.850 11 R HN 0.434 nan 8.270 nan 0.000 0.433 12 E N 0.833 121.017 120.200 -0.028 0.000 2.047 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 12 E C 1.971 178.564 176.600 -0.011 0.000 0.987 12 E CA 1.062 57.456 56.400 -0.011 0.000 0.799 12 E CB -0.051 29.650 29.700 0.002 0.000 0.752 12 E HN 0.248 nan 8.360 nan 0.000 0.449 13 I N 0.652 121.209 120.570 -0.021 0.000 2.127 13 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 13 I C 2.524 178.636 176.117 -0.009 0.000 1.075 13 I CA 1.062 62.353 61.300 -0.015 0.000 1.334 13 I CB -0.172 37.809 38.000 -0.031 0.000 1.040 13 I HN 0.204 nan 8.210 nan 0.000 0.405 14 I N -0.282 120.276 120.570 -0.020 0.000 2.361 14 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 14 I C 2.140 178.263 176.117 0.009 0.000 1.133 14 I CA 1.322 62.623 61.300 0.002 0.000 1.413 14 I CB 0.004 37.991 38.000 -0.021 0.000 1.073 14 I HN 0.224 nan 8.210 nan 0.000 0.424 15 M N -1.558 118.040 119.600 -0.002 0.000 2.486 15 M HA 0.092 4.571 4.480 -0.000 0.000 0.264 15 M C 2.135 178.437 176.300 0.003 0.000 1.125 15 M CA 0.936 56.236 55.300 0.000 0.000 1.144 15 M CB -0.777 31.820 32.600 -0.004 0.000 1.353 15 M HN 0.002 nan 8.290 nan 0.000 0.466 16 S N 0.639 116.341 115.700 0.004 0.000 2.548 16 S HA 0.177 4.646 4.470 -0.000 0.000 0.215 16 S C 0.582 175.188 174.600 0.009 0.000 0.976 16 S CA -0.054 58.150 58.200 0.006 0.000 0.908 16 S CB 0.099 63.304 63.200 0.008 0.000 0.781 16 S HN 0.457 nan 8.310 nan 0.000 0.519 17 N N 0.709 119.416 118.700 0.012 0.000 2.902 17 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 17 N C -2.122 173.400 175.510 0.020 0.000 1.450 17 N CA -0.572 52.487 53.050 0.016 0.000 0.819 17 N CB 1.052 39.551 38.487 0.019 0.000 1.540 17 N HN -0.129 nan 8.380 nan 0.000 0.545 18 D N 1.360 121.773 120.400 0.022 0.000 2.540 18 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 18 D C -0.174 176.152 176.300 0.043 0.000 1.159 18 D CA -0.224 53.791 54.000 0.024 0.000 0.974 18 D CB 0.217 41.025 40.800 0.013 0.000 0.996 18 D HN 0.282 nan 8.370 nan 0.000 0.512 19 I N 1.756 122.370 120.570 0.073 0.000 2.421 19 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 19 I C 1.382 177.582 176.117 0.139 0.000 1.089 19 I CA 0.215 61.589 61.300 0.123 0.000 1.354 19 I CB 0.338 38.438 38.000 0.168 0.000 1.413 19 I HN 0.231 nan 8.210 nan 0.000 0.513 20 E N 3.184 123.434 120.200 0.083 0.000 2.415 20 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 20 E C 0.357 176.967 176.600 0.016 0.000 1.007 20 E CA 0.361 56.767 56.400 0.009 0.000 0.890 20 E CB 0.629 30.335 29.700 0.010 0.000 0.891 20 E HN 0.776 nan 8.360 nan 0.000 0.496 21 T N -3.353 111.283 114.554 0.136 0.000 2.883 21 T HA 0.183 4.532 4.350 -0.000 0.000 0.296 21 T C 0.606 175.460 174.700 0.256 0.000 1.117 21 T CA -0.813 61.392 62.100 0.176 0.000 1.006 21 T CB 2.183 71.103 68.868 0.086 0.000 1.191 21 T HN -0.217 nan 8.240 nan 0.000 0.508 22 Q N -0.071 119.861 119.800 0.220 0.000 2.084 22 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 22 Q C 1.201 177.228 176.000 0.045 0.000 0.978 22 Q CA 1.982 57.845 55.803 0.100 0.000 0.844 22 Q CB -0.190 28.591 28.738 0.071 0.000 0.898 22 Q HN 0.720 nan 8.270 nan 0.000 0.426 23 D N 0.480 120.912 120.400 0.053 0.000 2.104 23 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 23 D C 1.619 177.939 176.300 0.033 0.000 0.994 23 D CA 1.233 55.254 54.000 0.035 0.000 0.830 23 D CB -0.082 40.739 40.800 0.035 0.000 0.959 23 D HN 0.345 nan 8.370 nan 0.000 0.452 24 E N 0.041 120.270 120.200 0.048 0.000 2.110 24 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 24 E C 2.198 178.816 176.600 0.029 0.000 0.988 24 E CA 0.220 56.646 56.400 0.044 0.000 0.804 24 E CB -0.014 29.723 29.700 0.061 0.000 0.745 24 E HN 0.262 nan 8.360 nan 0.000 0.458 25 L N 0.707 121.940 121.223 0.017 0.000 2.072 25 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 25 L C 2.322 179.174 176.870 -0.029 0.000 1.079 25 L CA 0.890 55.712 54.840 -0.030 0.000 0.752 25 L CB -0.076 41.919 42.059 -0.107 0.000 0.906 25 L HN 0.063 nan 8.230 nan 0.000 0.436 26 V N 0.222 120.126 119.914 -0.017 0.000 2.343 26 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 26 V C 2.063 178.166 176.094 0.015 0.000 1.051 26 V CA 2.020 64.317 62.300 -0.005 0.000 1.036 26 V CB -0.571 31.253 31.823 0.002 0.000 0.654 26 V HN 0.450 nan 8.190 nan 0.000 0.451 27 D N -0.221 120.190 120.400 0.019 0.000 2.117 27 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 27 D C 2.416 178.735 176.300 0.032 0.000 0.982 27 D CA 0.856 54.871 54.000 0.026 0.000 0.828 27 D CB -0.275 40.539 40.800 0.024 0.000 0.967 27 D HN 0.242 nan 8.370 nan 0.000 0.464 28 R N 0.212 120.728 120.500 0.027 0.000 2.120 28 R HA -0.009 4.330 4.340 -0.000 0.000 0.234 28 R C 2.439 178.770 176.300 0.052 0.000 1.123 28 R CA 0.378 56.497 56.100 0.032 0.000 0.975 28 R CB -0.800 29.512 30.300 0.019 0.000 0.866 28 R HN 0.319 nan 8.270 nan 0.000 0.446 29 L N 0.065 121.314 121.223 0.043 0.000 2.072 29 L HA -0.083 4.256 4.340 -0.000 0.000 0.205 29 L C 2.648 179.628 176.870 0.182 0.000 1.079 29 L CA 1.210 56.102 54.840 0.086 0.000 0.752 29 L CB -0.263 41.798 42.059 0.003 0.000 0.906 29 L HN 0.083 nan 8.230 nan 0.000 0.436 30 R N 0.003 120.570 120.500 0.112 0.000 2.092 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 30 R C 2.204 178.550 176.300 0.078 0.000 1.119 30 R CA 1.499 57.658 56.100 0.098 0.000 0.970 30 R CB -0.157 30.179 30.300 0.059 0.000 0.864 30 R HN 0.472 nan 8.270 nan 0.000 0.440 31 E N 0.405 120.646 120.200 0.069 0.000 2.208 31 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 31 E C 1.409 178.045 176.600 0.061 0.000 0.988 31 E CA 1.063 57.493 56.400 0.051 0.000 0.828 31 E CB 0.012 29.736 29.700 0.041 0.000 0.763 31 E HN 0.291 nan 8.360 nan 0.000 0.478 32 A N 0.581 123.467 122.820 0.111 0.000 2.235 32 A HA 0.307 4.626 4.320 -0.000 0.000 0.208 32 A C 1.754 179.379 177.584 0.068 0.000 1.172 32 A CA 0.737 52.857 52.037 0.138 0.000 0.786 32 A CB -0.418 18.735 19.000 0.254 0.000 0.804 32 A HN 0.583 nan 8.150 nan 0.000 0.479 33 G N -2.316 106.497 108.800 0.021 0.000 2.163 33 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 33 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 33 G C -0.132 174.618 174.900 -0.249 0.000 0.991 33 G CA -0.117 44.905 45.100 -0.129 0.000 0.653 33 G HN 0.322 nan 8.290 nan 0.000 0.518 34 F N 1.355 121.303 119.950 -0.002 0.000 2.334 34 F HA 0.492 5.019 4.527 -0.001 0.000 0.367 34 F C 0.569 176.367 175.800 -0.003 0.000 1.115 34 F CA -1.157 56.841 58.000 -0.003 0.000 1.116 34 F CB 1.333 40.332 39.000 -0.002 0.000 1.230 34 F HN 0.006 nan 8.300 nan 0.000 0.484 35 N N 4.185 122.954 118.700 0.115 0.000 2.508 35 N HA 0.259 4.998 4.740 -0.000 0.000 0.253 35 N C -0.937 174.626 175.510 0.089 0.000 1.145 35 N CA -0.131 52.965 53.050 0.077 0.000 0.973 35 N CB 0.235 38.741 38.487 0.032 0.000 1.305 35 N HN 0.336 nan 8.380 nan 0.000 0.506 36 V N 0.134 120.103 119.914 0.090 0.000 3.019 36 V HA 0.761 4.881 4.120 -0.000 0.000 0.317 36 V C 0.534 176.651 176.094 0.037 0.000 1.094 36 V CA -0.984 61.354 62.300 0.064 0.000 1.000 36 V CB 1.276 33.133 31.823 0.057 0.000 1.060 36 V HN 0.480 nan 8.190 nan 0.000 0.443 37 T N -0.978 113.591 114.554 0.025 0.000 2.943 37 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 37 T C 0.617 175.322 174.700 0.009 0.000 1.015 37 T CA -0.237 61.873 62.100 0.017 0.000 1.042 37 T CB 1.769 70.646 68.868 0.014 0.000 1.055 37 T HN 0.704 nan 8.240 nan 0.000 0.500 38 Q N 0.775 120.579 119.800 0.008 0.000 2.234 38 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 38 Q C 2.260 178.260 176.000 -0.001 0.000 0.980 38 Q CA 1.909 57.713 55.803 0.003 0.000 0.869 38 Q CB -0.758 27.985 28.738 0.007 0.000 0.912 38 Q HN 0.924 nan 8.270 nan 0.000 0.436 39 A N -1.198 121.623 122.820 0.003 0.000 1.897 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 39 A C 2.224 179.808 177.584 -0.000 0.000 1.181 39 A CA 1.682 53.720 52.037 0.002 0.000 0.620 39 A CB -0.758 18.245 19.000 0.005 0.000 0.821 39 A HN 0.392 nan 8.150 nan 0.000 0.443 40 T N -0.234 114.321 114.554 0.003 0.000 2.746 40 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 40 T C 1.872 176.570 174.700 -0.004 0.000 1.039 40 T CA 1.639 63.742 62.100 0.005 0.000 1.142 40 T CB -0.342 68.532 68.868 0.011 0.000 0.866 40 T HN 0.142 nan 8.240 nan 0.000 0.444 41 V N 1.098 121.000 119.914 -0.019 0.000 2.490 41 V HA -0.140 3.979 4.120 -0.000 0.000 0.250 41 V C 2.652 178.704 176.094 -0.070 0.000 1.061 41 V CA 1.703 63.971 62.300 -0.053 0.000 1.064 41 V CB -0.722 31.064 31.823 -0.063 0.000 0.670 41 V HN 0.444 nan 8.190 nan 0.000 0.461 42 S N -0.742 114.932 115.700 -0.043 0.000 2.382 42 S HA -0.213 4.256 4.470 -0.000 0.000 0.228 42 S C 2.218 176.796 174.600 -0.037 0.000 1.027 42 S CA 1.650 59.828 58.200 -0.038 0.000 0.991 42 S CB -0.235 62.958 63.200 -0.013 0.000 0.823 42 S HN 0.533 nan 8.310 nan 0.000 0.469 43 R N 0.377 120.865 120.500 -0.020 0.000 2.073 43 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 43 R C 1.679 177.970 176.300 -0.015 0.000 1.120 43 R CA 1.648 57.743 56.100 -0.007 0.000 0.967 43 R CB -0.276 30.031 30.300 0.012 0.000 0.862 43 R HN 0.356 nan 8.270 nan 0.000 0.436 44 D N 0.614 121.004 120.400 -0.017 0.000 2.123 44 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 44 D C 1.865 178.049 176.300 -0.194 0.000 0.992 44 D CA 1.262 55.225 54.000 -0.061 0.000 0.833 44 D CB -0.191 40.578 40.800 -0.051 0.000 0.954 44 D HN 0.295 nan 8.370 nan 0.000 0.455 45 I N 0.568 121.029 120.570 -0.181 0.000 2.264 45 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 45 I C 2.209 178.246 176.117 -0.134 0.000 1.111 45 I CA 1.236 62.410 61.300 -0.210 0.000 1.382 45 I CB -0.037 37.830 38.000 -0.222 0.000 1.060 45 I HN -0.055 nan 8.210 nan 0.000 0.418 46 K N 0.409 120.757 120.400 -0.085 0.000 2.062 46 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 46 K C 2.052 178.619 176.600 -0.056 0.000 1.051 46 K CA 1.104 57.361 56.287 -0.051 0.000 0.941 46 K CB -0.062 32.424 32.500 -0.023 0.000 0.719 46 K HN 0.221 nan 8.250 nan 0.000 0.440 47 E N 0.360 120.524 120.200 -0.061 0.000 2.077 47 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 47 E C 1.642 178.182 176.600 -0.099 0.000 0.989 47 E CA 1.271 57.645 56.400 -0.043 0.000 0.800 47 E CB 0.071 29.791 29.700 0.034 0.000 0.746 47 E HN 0.235 nan 8.360 nan 0.000 0.452 48 M N -0.177 119.300 119.600 -0.205 0.000 2.618 48 M HA -0.014 4.466 4.480 -0.000 0.000 0.240 48 M C -0.063 176.156 176.300 -0.136 0.000 1.123 48 M CA 0.428 55.599 55.300 -0.215 0.000 1.060 48 M CB 0.376 32.779 32.600 -0.328 0.000 1.535 48 M HN -0.022 nan 8.290 nan 0.000 0.507 49 Q N 0.736 120.473 119.800 -0.106 0.000 2.453 49 Q HA -0.187 4.153 4.340 -0.000 0.000 0.294 49 Q C -0.931 175.002 176.000 -0.113 0.000 1.295 49 Q CA -0.115 55.638 55.803 -0.083 0.000 0.853 49 Q CB -1.296 27.409 28.738 -0.055 0.000 1.193 49 Q HN 0.288 nan 8.270 nan 0.000 0.461 50 L N -0.252 120.902 121.223 -0.115 0.000 2.483 50 L HA 0.247 4.586 4.340 -0.000 0.000 0.275 50 L C 0.643 177.459 176.870 -0.089 0.000 1.220 50 L CA 0.423 55.207 54.840 -0.094 0.000 0.833 50 L CB 0.812 42.817 42.059 -0.091 0.000 1.102 50 L HN 0.187 nan 8.230 nan 0.000 0.490 51 V N -0.879 118.952 119.914 -0.137 0.000 3.126 51 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 51 V C -0.490 175.534 176.094 -0.116 0.000 1.138 51 V CA -1.188 60.938 62.300 -0.290 0.000 1.034 51 V CB 2.151 33.428 31.823 -0.910 0.000 1.075 51 V HN 0.531 nan 8.190 nan 0.000 0.442 52 K N 2.031 122.365 120.400 -0.109 0.000 2.339 52 K HA 0.640 4.960 4.320 -0.000 0.000 0.264 52 K C -0.833 175.826 176.600 0.098 0.000 0.986 52 K CA -0.282 55.980 56.287 -0.041 0.000 0.866 52 K CB 1.681 34.166 32.500 -0.024 0.000 1.103 52 K HN 0.937 nan 8.250 nan 0.000 0.441 53 V N 0.956 120.846 119.914 -0.040 0.000 2.667 53 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 53 V C -2.460 173.305 176.094 -0.548 0.000 1.048 53 V CA -2.711 59.483 62.300 -0.178 0.000 0.928 53 V CB 1.599 33.368 31.823 -0.089 0.000 1.004 53 V HN 0.499 nan 8.190 nan 0.000 0.444 54 P HA 0.382 nan 4.420 nan 0.000 0.278 54 P C -0.726 176.334 177.300 -0.399 0.000 1.238 54 P CA -0.287 62.190 63.100 -1.038 0.000 0.794 54 P CB 1.024 32.133 31.700 -0.984 0.000 0.955 55 M N 1.534 120.986 119.600 -0.247 0.000 2.613 55 M HA 0.445 4.925 4.480 -0.000 0.000 0.301 55 M C 1.726 177.979 176.300 -0.078 0.000 1.205 55 M CA -0.861 54.367 55.300 -0.120 0.000 0.950 55 M CB 1.157 33.716 32.600 -0.068 0.000 1.585 55 M HN 0.301 nan 8.290 nan 0.000 0.490 56 A N 1.196 123.986 122.820 -0.049 0.000 1.892 56 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 56 A C 1.588 179.163 177.584 -0.015 0.000 1.188 56 A CA 2.475 54.494 52.037 -0.029 0.000 0.631 56 A CB -1.220 17.768 19.000 -0.020 0.000 0.822 56 A HN 0.983 nan 8.150 nan 0.000 0.447 57 N N -0.649 118.046 118.700 -0.009 0.000 2.635 57 N HA 0.155 4.895 4.740 -0.000 0.000 0.191 57 N C 1.094 176.615 175.510 0.018 0.000 1.155 57 N CA 1.840 54.893 53.050 0.005 0.000 0.927 57 N CB -0.608 37.883 38.487 0.007 0.000 0.976 57 N HN 1.048 nan 8.380 nan 0.000 0.448 58 G N -0.812 107.999 108.800 0.018 0.000 2.258 58 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.233 58 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.233 58 G C 0.224 175.201 174.900 0.128 0.000 1.006 58 G CA 0.083 45.219 45.100 0.060 0.000 0.620 58 G HN 0.545 nan 8.290 nan 0.000 0.511 59 R N -0.239 120.318 120.500 0.095 0.000 2.531 59 R HA 0.622 4.962 4.340 -0.000 0.000 0.273 59 R C -0.330 176.073 176.300 0.172 0.000 1.070 59 R CA -0.276 55.916 56.100 0.152 0.000 1.112 59 R CB 0.307 30.651 30.300 0.072 0.000 1.049 59 R HN 0.320 nan 8.270 nan 0.000 0.508 60 Y N 1.400 121.666 120.300 -0.056 0.000 2.323 60 Y HA 0.283 4.832 4.550 -0.000 0.000 0.331 60 Y C 0.197 176.020 175.900 -0.129 0.000 1.092 60 Y CA -0.455 57.594 58.100 -0.084 0.000 1.150 60 Y CB 1.517 39.918 38.460 -0.097 0.000 1.200 60 Y HN 0.454 nan 8.280 nan 0.000 0.472 61 K N 0.633 121.005 120.400 -0.047 0.000 2.444 61 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 61 K C -1.742 174.784 176.600 -0.124 0.000 0.993 61 K CA -0.982 55.251 56.287 -0.090 0.000 0.847 61 K CB 1.183 33.666 32.500 -0.029 0.000 1.340 61 K HN 0.348 nan 8.250 nan 0.000 0.446 62 Y N 0.304 120.598 120.300 -0.010 0.000 2.385 62 Y HA 0.407 4.957 4.550 -0.001 0.000 0.346 62 Y C 0.839 176.705 175.900 -0.057 0.000 1.270 62 Y CA 0.742 58.819 58.100 -0.039 0.000 1.472 62 Y CB 1.262 39.695 38.460 -0.046 0.000 1.354 62 Y HN 0.783 nan 8.280 nan 0.000 0.611 63 S N -0.209 115.571 115.700 0.133 0.000 2.645 63 S HA 0.424 4.894 4.470 -0.000 0.000 0.268 63 S C -1.642 172.942 174.600 -0.028 0.000 1.110 63 S CA -0.954 57.261 58.200 0.025 0.000 0.823 63 S CB 0.117 63.313 63.200 -0.006 0.000 1.091 63 S HN 0.539 nan 8.310 nan 0.000 0.466 64 L N 3.034 124.233 121.223 -0.041 0.000 2.452 64 L HA 0.341 4.680 4.340 -0.000 0.000 0.267 64 L C -1.119 175.701 176.870 -0.084 0.000 1.188 64 L CA -1.641 53.162 54.840 -0.062 0.000 0.821 64 L CB 0.528 42.563 42.059 -0.039 0.000 1.102 64 L HN 0.608 nan 8.230 nan 0.000 0.470 65 P HA -0.100 nan 4.420 nan 0.000 0.225 65 P C 0.724 178.053 177.300 0.048 0.000 1.148 65 P CA 0.837 63.873 63.100 -0.107 0.000 0.779 65 P CB 0.145 31.802 31.700 -0.072 0.000 0.780 66 S N -1.203 114.518 115.700 0.034 0.000 2.710 66 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 66 S C 0.682 175.320 174.600 0.063 0.000 0.948 66 S CA -0.402 57.833 58.200 0.060 0.000 0.949 66 S CB -0.703 62.516 63.200 0.032 0.000 0.778 66 S HN 0.146 nan 8.310 nan 0.000 0.498 67 D N 1.552 121.997 120.400 0.075 0.000 2.389 67 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 67 D C 0.774 177.129 176.300 0.090 0.000 1.128 67 D CA 0.018 54.059 54.000 0.068 0.000 0.884 67 D CB 0.909 41.743 40.800 0.057 0.000 1.194 67 D HN -0.051 nan 8.370 nan 0.000 0.441 68 Q N 2.699 122.523 119.800 0.040 0.000 2.226 68 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 68 Q C 1.714 177.718 176.000 0.007 0.000 0.975 68 Q CA 1.222 57.031 55.803 0.010 0.000 0.866 68 Q CB -0.016 28.708 28.738 -0.023 0.000 0.915 68 Q HN 0.407 nan 8.270 nan 0.000 0.440 69 R N -1.451 119.066 120.500 0.029 0.000 2.276 69 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 69 R C -0.055 176.297 176.300 0.086 0.000 1.017 69 R CA 0.059 56.171 56.100 0.020 0.000 1.010 69 R CB 0.039 30.336 30.300 -0.005 0.000 0.900 69 R HN 0.081 nan 8.270 nan 0.000 0.469 70 F N 1.210 121.141 119.950 -0.032 0.000 2.385 70 F HA 0.208 4.734 4.527 -0.001 0.000 0.360 70 F C -0.223 175.573 175.800 -0.007 0.000 1.122 70 F CA -0.907 57.086 58.000 -0.011 0.000 1.090 70 F CB 0.562 39.562 39.000 -0.000 0.000 1.150 70 F HN 0.046 nan 8.300 nan 0.000 0.472 71 N N 4.866 123.179 118.700 -0.644 0.000 2.696 71 N HA -0.167 4.572 4.740 -0.000 0.000 0.256 71 N C -2.287 173.088 175.510 -0.224 0.000 1.031 71 N CA 0.332 53.074 53.050 -0.513 0.000 0.730 71 N CB -0.343 37.746 38.487 -0.663 0.000 0.894 71 N HN 0.383 nan 8.380 nan 0.000 0.544 72 P HA -0.195 nan 4.420 nan 0.000 0.216 72 P C 1.630 178.868 177.300 -0.103 0.000 1.150 72 P CA 0.765 63.796 63.100 -0.116 0.000 0.837 72 P CB 0.252 31.875 31.700 -0.127 0.000 0.786 73 L N -0.276 120.901 121.223 -0.075 0.000 2.012 73 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 73 L C 2.863 179.720 176.870 -0.023 0.000 1.073 73 L CA 2.137 56.967 54.840 -0.017 0.000 0.748 73 L CB -0.707 41.379 42.059 0.045 0.000 0.891 73 L HN 0.038 nan 8.230 nan 0.000 0.431 74 Q N 0.087 119.858 119.800 -0.049 0.000 2.084 74 Q HA -0.265 4.074 4.340 -0.000 0.000 0.202 74 Q C 2.077 178.060 176.000 -0.029 0.000 0.978 74 Q CA 1.884 57.664 55.803 -0.039 0.000 0.844 74 Q CB -0.068 28.634 28.738 -0.060 0.000 0.898 74 Q HN 0.347 nan 8.270 nan 0.000 0.426 75 K N 0.260 120.636 120.400 -0.040 0.000 2.097 75 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 75 K C 2.150 178.735 176.600 -0.024 0.000 1.049 75 K CA 1.217 57.490 56.287 -0.023 0.000 0.933 75 K CB -0.191 32.294 32.500 -0.025 0.000 0.717 75 K HN 0.304 nan 8.250 nan 0.000 0.442 76 L N 1.274 122.473 121.223 -0.039 0.000 2.017 76 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 76 L C 2.566 179.432 176.870 -0.007 0.000 1.073 76 L CA 1.489 56.307 54.840 -0.037 0.000 0.745 76 L CB -0.278 41.744 42.059 -0.062 0.000 0.894 76 L HN 0.183 nan 8.230 nan 0.000 0.432 77 K N 0.644 121.044 120.400 -0.001 0.000 2.020 77 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 77 K C 2.118 178.718 176.600 0.001 0.000 1.050 77 K CA 1.693 57.981 56.287 0.002 0.000 0.929 77 K CB -0.229 32.272 32.500 0.002 0.000 0.714 77 K HN 0.332 nan 8.250 nan 0.000 0.443 78 R N -0.267 120.234 120.500 0.002 0.000 2.081 78 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 78 R C 2.400 178.709 176.300 0.016 0.000 1.131 78 R CA 1.273 57.377 56.100 0.008 0.000 0.960 78 R CB -0.310 29.995 30.300 0.009 0.000 0.856 78 R HN 0.247 nan 8.270 nan 0.000 0.436 79 A N 1.173 124.002 122.820 0.015 0.000 1.873 79 A HA -0.102 4.217 4.320 -0.000 0.000 0.215 79 A C 2.167 179.781 177.584 0.049 0.000 1.186 79 A CA 0.950 53.002 52.037 0.025 0.000 0.616 79 A CB -0.520 18.487 19.000 0.012 0.000 0.823 79 A HN 0.163 nan 8.150 nan 0.000 0.442 80 L N -0.348 120.908 121.223 0.053 0.000 1.989 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 80 L C 2.518 179.444 176.870 0.093 0.000 1.071 80 L CA 1.426 56.326 54.840 0.099 0.000 0.749 80 L CB -0.575 41.517 42.059 0.055 0.000 0.890 80 L HN 0.256 nan 8.230 nan 0.000 0.431 81 V N -0.285 119.646 119.914 0.028 0.000 2.688 81 V HA -0.289 3.830 4.120 -0.000 0.000 0.256 81 V C 1.849 177.973 176.094 0.051 0.000 1.084 81 V CA 1.742 64.051 62.300 0.016 0.000 1.103 81 V CB -0.490 31.331 31.823 -0.003 0.000 0.688 81 V HN 0.442 nan 8.190 nan 0.000 0.480 82 D N -0.473 119.962 120.400 0.059 0.000 2.269 82 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 82 D C 1.923 178.267 176.300 0.073 0.000 0.962 82 D CA 1.585 55.619 54.000 0.056 0.000 0.884 82 D CB 0.180 41.004 40.800 0.040 0.000 1.023 82 D HN 0.469 nan 8.370 nan 0.000 0.484 83 V N -1.854 118.114 119.914 0.090 0.000 3.661 83 V HA 0.290 4.410 4.120 -0.000 0.000 0.271 83 V C 0.765 176.927 176.094 0.114 0.000 1.315 83 V CA -0.527 61.822 62.300 0.082 0.000 1.072 83 V CB -0.937 30.918 31.823 0.054 0.000 0.830 83 V HN -0.047 nan 8.190 nan 0.000 0.443 84 F N 0.972 120.925 119.950 0.005 0.000 2.602 84 F HA 0.307 4.834 4.527 -0.000 0.000 0.367 84 F C 1.011 176.815 175.800 0.007 0.000 1.126 84 F CA 1.034 59.037 58.000 0.006 0.000 1.321 84 F CB 0.624 39.629 39.000 0.008 0.000 1.094 84 F HN -0.013 nan 8.300 nan 0.000 0.594 85 I N 2.076 122.310 120.570 -0.560 0.000 3.990 85 I HA 0.152 4.322 4.170 -0.000 0.000 0.275 85 I C -0.641 175.179 176.117 -0.495 0.000 1.157 85 I CA -0.255 60.859 61.300 -0.310 0.000 1.338 85 I CB 0.559 38.434 38.000 -0.209 0.000 1.588 85 I HN 0.524 nan 8.210 nan 0.000 0.441 86 K N 0.977 120.857 120.400 -0.867 0.000 2.568 86 K HA 0.609 4.928 4.320 -0.000 0.000 0.273 86 K C -2.103 174.186 176.600 -0.519 0.000 0.951 86 K CA -0.577 55.394 56.287 -0.527 0.000 0.854 86 K CB 2.792 35.172 32.500 -0.201 0.000 1.424 86 K HN -0.027 nan 8.250 nan 0.000 0.427 87 L N 2.229 123.380 121.223 -0.120 0.000 2.438 87 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 87 L C -1.757 175.139 176.870 0.044 0.000 0.972 87 L CA -0.014 54.834 54.840 0.013 0.000 0.831 87 L CB 2.011 44.217 42.059 0.245 0.000 1.273 87 L HN 0.866 nan 8.230 nan 0.000 0.405 88 D N 2.208 122.619 120.400 0.019 0.000 2.636 88 D HA 0.889 5.529 4.640 -0.000 0.000 0.275 88 D C -0.955 175.360 176.300 0.024 0.000 1.130 88 D CA 0.194 54.208 54.000 0.022 0.000 1.031 88 D CB 2.759 43.562 40.800 0.005 0.000 1.451 88 D HN 0.842 nan 8.370 nan 0.000 0.505 89 G N -0.883 107.930 108.800 0.022 0.000 2.466 89 G HA2 0.543 4.502 3.960 -0.000 0.000 0.291 89 G HA3 0.543 4.502 3.960 -0.000 0.000 0.291 89 G C -1.708 173.202 174.900 0.018 0.000 1.460 89 G CA -0.470 44.643 45.100 0.021 0.000 0.791 89 G HN 0.554 nan 8.290 nan 0.000 0.505 90 T N -1.694 112.870 114.554 0.016 0.000 3.041 90 T HA 0.747 5.097 4.350 -0.000 0.000 0.321 90 T C 0.932 175.640 174.700 0.014 0.000 1.184 90 T CA 0.499 62.607 62.100 0.013 0.000 1.050 90 T CB 1.276 70.150 68.868 0.010 0.000 1.159 90 T HN 2.592 nan 8.240 nan 0.000 0.469 91 G N 3.755 112.563 108.800 0.012 0.000 2.629 91 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.313 91 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.313 91 G C 0.674 175.583 174.900 0.015 0.000 1.217 91 G CA 0.562 45.669 45.100 0.012 0.000 0.994 91 G HN 1.411 nan 8.290 nan 0.000 0.549 92 N N 1.056 119.765 118.700 0.016 0.000 2.268 92 N HA 0.233 4.973 4.740 -0.000 0.000 0.204 92 N C 0.394 175.918 175.510 0.024 0.000 1.124 92 N CA 0.189 53.251 53.050 0.020 0.000 0.838 92 N CB 0.213 38.711 38.487 0.018 0.000 0.994 92 N HN 0.582 nan 8.380 nan 0.000 0.489 93 L N 0.771 122.007 121.223 0.022 0.000 2.334 93 L HA 0.558 4.897 4.340 -0.000 0.000 0.276 93 L C -0.422 176.464 176.870 0.026 0.000 1.014 93 L CA -0.811 54.042 54.840 0.022 0.000 0.815 93 L CB 2.154 44.223 42.059 0.016 0.000 1.268 93 L HN -0.105 nan 8.230 nan 0.000 0.428 94 L N 3.198 124.439 121.223 0.029 0.000 2.385 94 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 94 L C -1.001 175.883 176.870 0.023 0.000 0.990 94 L CA -0.828 54.032 54.840 0.034 0.000 0.821 94 L CB 2.388 44.479 42.059 0.053 0.000 1.279 94 L HN 0.237 nan 8.230 nan 0.000 0.412 95 V N 4.294 124.216 119.914 0.013 0.000 2.334 95 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 95 V C -0.324 175.756 176.094 -0.024 0.000 1.016 95 V CA -0.486 61.811 62.300 -0.005 0.000 0.832 95 V CB 1.835 33.651 31.823 -0.012 0.000 0.999 95 V HN 0.456 nan 8.190 nan 0.000 0.439 96 L N 5.729 126.932 121.223 -0.033 0.000 2.296 96 L HA 0.737 5.076 4.340 -0.000 0.000 0.286 96 L C -0.250 176.544 176.870 -0.127 0.000 1.023 96 L CA -0.291 54.501 54.840 -0.080 0.000 0.812 96 L CB 1.417 43.465 42.059 -0.019 0.000 1.223 96 L HN 0.616 nan 8.230 nan 0.000 0.421 97 R N 2.363 122.726 120.500 -0.227 0.000 2.346 97 R HA 0.761 5.100 4.340 -0.000 0.000 0.311 97 R C -0.500 175.651 176.300 -0.248 0.000 0.983 97 R CA 0.162 56.142 56.100 -0.200 0.000 0.880 97 R CB 1.260 31.448 30.300 -0.187 0.000 1.100 97 R HN 0.910 nan 8.270 nan 0.000 0.453 98 T N 0.209 114.682 114.554 -0.136 0.000 2.858 98 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 98 T C 0.023 174.692 174.700 -0.052 0.000 1.052 98 T CA -0.957 61.088 62.100 -0.092 0.000 1.009 98 T CB 0.640 69.485 68.868 -0.037 0.000 1.241 98 T HN 0.316 nan 8.240 nan 0.000 0.542 99 L N 2.252 123.463 121.223 -0.021 0.000 2.483 99 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 99 L C -1.786 175.080 176.870 -0.007 0.000 1.220 99 L CA -1.846 52.989 54.840 -0.009 0.000 0.833 99 L CB 0.103 42.167 42.059 0.008 0.000 1.102 99 L HN 0.556 nan 8.230 nan 0.000 0.490 100 P HA -0.069 nan 4.420 nan 0.000 0.261 100 P C 0.590 177.892 177.300 0.003 0.000 1.173 100 P CA 0.753 63.850 63.100 -0.004 0.000 0.760 100 P CB 0.418 32.115 31.700 -0.004 0.000 0.783 101 G N 3.376 112.180 108.800 0.005 0.000 2.160 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 101 G C 0.701 175.618 174.900 0.029 0.000 1.008 101 G CA -0.040 45.069 45.100 0.014 0.000 0.724 101 G HN 0.647 nan 8.290 nan 0.000 0.514 102 N N -0.581 118.135 118.700 0.026 0.000 2.181 102 N HA 0.251 4.991 4.740 -0.000 0.000 0.207 102 N C 2.336 177.865 175.510 0.033 0.000 1.182 102 N CA 0.615 53.684 53.050 0.032 0.000 0.893 102 N CB 0.282 38.782 38.487 0.022 0.000 1.032 102 N HN 0.476 nan 8.380 nan 0.000 0.513 103 A N 1.474 124.314 122.820 0.033 0.000 1.883 103 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 103 A C 1.999 179.608 177.584 0.041 0.000 1.186 103 A CA 1.312 53.364 52.037 0.026 0.000 0.624 103 A CB -1.037 17.977 19.000 0.023 0.000 0.822 103 A HN 0.396 nan 8.150 nan 0.000 0.444 104 H N -0.074 118.987 119.070 -0.016 0.000 2.319 104 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 104 H C 2.350 177.666 175.328 -0.020 0.000 1.092 104 H CA 1.857 57.894 56.048 -0.017 0.000 1.302 104 H CB -0.191 29.562 29.762 -0.015 0.000 1.373 104 H HN 0.426 nan 8.280 nan 0.000 0.497 105 A N 0.942 123.734 122.820 -0.047 0.000 1.892 105 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 105 A C 2.545 180.050 177.584 -0.131 0.000 1.188 105 A CA 1.863 53.842 52.037 -0.096 0.000 0.631 105 A CB -0.840 18.157 19.000 -0.004 0.000 0.822 105 A HN 0.401 nan 8.150 nan 0.000 0.447 106 I N 0.016 120.536 120.570 -0.084 0.000 2.286 106 I HA -0.146 4.023 4.170 -0.000 0.000 0.248 106 I C 2.609 178.651 176.117 -0.125 0.000 1.115 106 I CA 1.399 62.651 61.300 -0.080 0.000 1.392 106 I CB -0.561 37.421 38.000 -0.031 0.000 1.065 106 I HN 0.330 nan 8.210 nan 0.000 0.418 107 G N -0.339 108.375 108.800 -0.144 0.000 2.418 107 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 107 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 107 G C 1.756 176.535 174.900 -0.202 0.000 1.158 107 G CA 1.051 46.058 45.100 -0.154 0.000 0.771 107 G HN 0.289 nan 8.290 nan 0.000 0.545 108 V N 0.792 120.536 119.914 -0.283 0.000 2.307 108 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 108 V C 2.926 178.909 176.094 -0.187 0.000 1.045 108 V CA 1.454 63.606 62.300 -0.247 0.000 1.024 108 V CB -0.408 31.246 31.823 -0.283 0.000 0.651 108 V HN 0.342 nan 8.190 nan 0.000 0.449 109 L N -1.016 120.100 121.223 -0.178 0.000 2.012 109 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 109 L C 2.448 179.168 176.870 -0.249 0.000 1.073 109 L CA 1.111 55.845 54.840 -0.177 0.000 0.748 109 L CB -0.605 41.366 42.059 -0.147 0.000 0.891 109 L HN 0.286 nan 8.230 nan 0.000 0.431 110 L N -0.113 120.954 121.223 -0.260 0.000 2.042 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 110 L C 2.068 178.742 176.870 -0.327 0.000 1.076 110 L CA 1.805 56.433 54.840 -0.354 0.000 0.749 110 L CB -0.955 40.960 42.059 -0.239 0.000 0.893 110 L HN 0.226 nan 8.230 nan 0.000 0.432 111 D N -0.966 119.304 120.400 -0.217 0.000 2.117 111 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 111 D C 1.900 178.102 176.300 -0.163 0.000 0.987 111 D CA 0.860 54.763 54.000 -0.161 0.000 0.829 111 D CB -0.061 40.666 40.800 -0.122 0.000 0.961 111 D HN 0.243 nan 8.370 nan 0.000 0.460 112 N N -0.085 118.510 118.700 -0.176 0.000 2.331 112 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 112 N C 1.416 176.819 175.510 -0.178 0.000 1.019 112 N CA 0.178 53.140 53.050 -0.146 0.000 0.881 112 N CB -0.085 38.328 38.487 -0.124 0.000 0.972 112 N HN 0.126 nan 8.380 nan 0.000 0.435 113 L N 1.117 122.151 121.223 -0.315 0.000 2.275 113 L HA -0.064 4.275 4.340 -0.000 0.000 0.215 113 L C 0.033 176.755 176.870 -0.247 0.000 1.119 113 L CA 1.008 55.598 54.840 -0.416 0.000 0.790 113 L CB -1.365 40.060 42.059 -1.056 0.000 0.919 113 L HN 0.188 nan 8.230 nan 0.000 0.443 114 D N -0.823 119.461 120.400 -0.193 0.000 2.735 114 D HA -0.240 4.399 4.640 -0.000 0.000 0.235 114 D C -0.594 175.798 176.300 0.153 0.000 1.175 114 D CA 0.254 54.241 54.000 -0.023 0.000 0.683 114 D CB -0.614 40.191 40.800 0.009 0.000 1.008 114 D HN 0.066 nan 8.370 nan 0.000 0.416 115 W N 0.607 121.900 121.300 -0.011 0.000 2.272 115 W HA 0.257 4.917 4.660 -0.000 0.000 0.318 115 W C 1.598 178.113 176.519 -0.007 0.000 1.255 115 W CA -0.792 56.548 57.345 -0.009 0.000 1.200 115 W CB 0.375 29.829 29.460 -0.009 0.000 1.170 115 W HN 0.016 nan 8.180 nan 0.000 0.549 116 D N 1.349 121.870 120.400 0.203 0.000 2.178 116 D HA -0.183 4.456 4.640 -0.000 0.000 0.201 116 D C 1.595 177.953 176.300 0.097 0.000 0.980 116 D CA 1.498 55.562 54.000 0.107 0.000 0.842 116 D CB 0.179 41.012 40.800 0.055 0.000 0.948 116 D HN 0.425 nan 8.370 nan 0.000 0.472 117 E N -0.319 119.949 120.200 0.114 0.000 2.268 117 E HA 0.024 4.373 4.350 -0.000 0.000 0.195 117 E C 0.312 176.980 176.600 0.113 0.000 0.995 117 E CA 0.440 56.894 56.400 0.090 0.000 0.836 117 E CB 0.169 29.908 29.700 0.066 0.000 0.763 117 E HN 0.348 nan 8.360 nan 0.000 0.491 118 I N 0.892 121.554 120.570 0.155 0.000 2.307 118 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 118 I C 0.858 177.016 176.117 0.068 0.000 1.021 118 I CA -0.406 60.961 61.300 0.112 0.000 1.224 118 I CB 1.702 39.774 38.000 0.119 0.000 1.376 118 I HN -0.139 nan 8.210 nan 0.000 0.470 119 V N 5.600 125.543 119.914 0.048 0.000 2.358 119 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 119 V C 1.114 177.219 176.094 0.020 0.000 1.047 119 V CA 1.523 63.842 62.300 0.031 0.000 1.035 119 V CB -0.569 31.269 31.823 0.025 0.000 0.658 119 V HN 0.966 nan 8.190 nan 0.000 0.452 120 G N -1.120 107.690 108.800 0.016 0.000 2.451 120 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 120 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 120 G C -0.959 173.941 174.900 -0.000 0.000 1.427 120 G CA 0.177 45.279 45.100 0.003 0.000 0.792 120 G HN 0.298 nan 8.290 nan 0.000 0.498 121 T N -1.672 112.876 114.554 -0.010 0.000 2.933 121 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 121 T C -0.916 173.781 174.700 -0.005 0.000 1.092 121 T CA -0.779 61.315 62.100 -0.011 0.000 1.008 121 T CB 1.744 70.594 68.868 -0.029 0.000 1.102 121 T HN 0.694 nan 8.240 nan 0.000 0.469 122 I N 2.367 122.938 120.570 0.003 0.000 2.389 122 I HA 0.432 4.601 4.170 -0.000 0.000 0.288 122 I C -0.089 176.037 176.117 0.015 0.000 0.999 122 I CA -0.778 60.529 61.300 0.011 0.000 1.129 122 I CB 0.900 38.906 38.000 0.010 0.000 1.288 122 I HN 0.823 nan 8.210 nan 0.000 0.444 123 C N 4.597 123.917 119.300 0.033 0.000 2.411 123 C HA 0.847 5.307 4.460 -0.000 0.000 0.330 123 C C 1.153 176.168 174.990 0.042 0.000 1.224 123 C CA -0.337 58.706 59.018 0.042 0.000 1.770 123 C CB 1.079 28.864 27.740 0.074 0.000 2.297 123 C HN 1.016 nan 8.230 nan 0.000 0.507 124 G N 0.881 109.697 108.800 0.026 0.000 3.271 124 G HA2 0.304 4.264 3.960 -0.000 0.000 0.174 124 G HA3 0.304 4.264 3.960 -0.000 0.000 0.174 124 G C 0.414 175.324 174.900 0.017 0.000 1.385 124 G CA 0.519 45.628 45.100 0.014 0.000 0.979 124 G HN 0.641 nan 8.290 nan 0.000 0.610 125 D N -0.925 119.478 120.400 0.005 0.000 2.290 125 D HA -0.008 4.631 4.640 -0.000 0.000 0.224 125 D C 1.336 177.639 176.300 0.005 0.000 0.967 125 D CA 1.564 55.566 54.000 0.004 0.000 0.893 125 D CB 0.189 40.986 40.800 -0.005 0.000 1.037 125 D HN 0.269 nan 8.370 nan 0.000 0.477 126 D N -1.298 119.098 120.400 -0.006 0.000 2.527 126 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 126 D C -0.420 175.862 176.300 -0.030 0.000 1.217 126 D CA -0.078 53.911 54.000 -0.017 0.000 0.819 126 D CB 0.111 40.897 40.800 -0.023 0.000 1.061 126 D HN -0.019 nan 8.370 nan 0.000 0.515 127 T N 0.254 114.796 114.554 -0.021 0.000 2.863 127 T HA 0.488 4.837 4.350 -0.000 0.000 0.285 127 T C -1.217 173.474 174.700 -0.015 0.000 1.009 127 T CA -0.579 61.505 62.100 -0.027 0.000 0.989 127 T CB 2.287 71.141 68.868 -0.024 0.000 1.004 127 T HN 0.157 nan 8.240 nan 0.000 0.455 128 C N 4.245 123.533 119.300 -0.019 0.000 2.442 128 C HA 0.691 5.151 4.460 -0.000 0.000 0.335 128 C C -0.779 174.207 174.990 -0.006 0.000 1.134 128 C CA -0.885 58.127 59.018 -0.010 0.000 1.344 128 C CB -0.699 27.033 27.740 -0.013 0.000 1.956 128 C HN 0.886 nan 8.230 nan 0.000 0.438 129 L N 7.649 128.871 121.223 -0.001 0.000 2.265 129 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 129 L C -0.506 176.368 176.870 0.008 0.000 1.058 129 L CA 0.237 55.079 54.840 0.004 0.000 0.809 129 L CB 0.645 42.706 42.059 0.004 0.000 1.179 129 L HN 0.610 nan 8.230 nan 0.000 0.429 130 I N 6.783 127.363 120.570 0.016 0.000 2.328 130 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 130 I C -0.520 175.614 176.117 0.029 0.000 1.012 130 I CA -0.375 60.940 61.300 0.024 0.000 1.195 130 I CB 1.103 39.128 38.000 0.040 0.000 1.350 130 I HN 0.513 nan 8.210 nan 0.000 0.464 131 I N 6.088 126.673 120.570 0.025 0.000 2.304 131 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 131 I C -0.129 176.009 176.117 0.036 0.000 1.018 131 I CA -0.074 61.242 61.300 0.026 0.000 1.260 131 I CB 0.807 38.819 38.000 0.019 0.000 1.390 131 I HN 0.555 nan 8.210 nan 0.000 0.475 132 C N 5.346 124.670 119.300 0.039 0.000 2.399 132 C HA 0.375 4.834 4.460 -0.000 0.000 0.348 132 C C 2.024 177.035 174.990 0.035 0.000 1.183 132 C CA -0.761 58.285 59.018 0.047 0.000 2.023 132 C CB 1.655 29.426 27.740 0.052 0.000 2.361 132 C HN 0.849 nan 8.230 nan 0.000 0.521 133 R N 1.193 121.715 120.500 0.036 0.000 2.112 133 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 133 R C 0.766 177.078 176.300 0.020 0.000 1.137 133 R CA 1.965 58.081 56.100 0.026 0.000 0.944 133 R CB -1.110 29.205 30.300 0.025 0.000 0.857 133 R HN 0.890 nan 8.270 nan 0.000 0.435 134 T N -4.358 110.208 114.554 0.019 0.000 2.816 134 T HA 0.299 4.649 4.350 -0.000 0.000 0.299 134 T C -2.561 172.147 174.700 0.014 0.000 1.230 134 T CA -1.890 60.218 62.100 0.014 0.000 1.007 134 T CB 2.622 71.496 68.868 0.009 0.000 1.289 134 T HN -0.273 nan 8.240 nan 0.000 0.508 135 P HA -0.043 nan 4.420 nan 0.000 0.216 135 P C 1.463 178.768 177.300 0.009 0.000 1.150 135 P CA 0.973 64.080 63.100 0.011 0.000 0.837 135 P CB 0.127 31.832 31.700 0.009 0.000 0.786 136 K N -0.041 120.362 120.400 0.005 0.000 2.057 136 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 136 K C 1.375 177.973 176.600 -0.003 0.000 1.049 136 K CA 1.606 57.892 56.287 -0.001 0.000 0.931 136 K CB -0.463 32.034 32.500 -0.005 0.000 0.714 136 K HN 0.024 nan 8.250 nan 0.000 0.440 137 D N 0.317 120.719 120.400 0.003 0.000 2.183 137 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 137 D C 1.715 178.027 176.300 0.019 0.000 0.969 137 D CA 0.996 54.998 54.000 0.005 0.000 0.842 137 D CB 0.026 40.835 40.800 0.016 0.000 0.957 137 D HN 0.323 nan 8.370 nan 0.000 0.484 138 A N 1.323 124.157 122.820 0.025 0.000 1.898 138 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 138 A C 2.106 179.709 177.584 0.032 0.000 1.181 138 A CA 1.478 53.537 52.037 0.036 0.000 0.620 138 A CB -0.410 18.609 19.000 0.032 0.000 0.819 138 A HN 0.123 nan 8.150 nan 0.000 0.442 139 K N -0.034 120.377 120.400 0.017 0.000 2.026 139 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 139 K C 2.176 178.778 176.600 0.002 0.000 1.048 139 K CA 1.714 58.008 56.287 0.012 0.000 0.929 139 K CB -0.243 32.259 32.500 0.003 0.000 0.713 139 K HN 0.393 nan 8.250 nan 0.000 0.439 140 K N 0.650 121.042 120.400 -0.013 0.000 2.020 140 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 140 K C 2.012 178.587 176.600 -0.041 0.000 1.050 140 K CA 1.818 58.079 56.287 -0.043 0.000 0.929 140 K CB -0.128 32.332 32.500 -0.067 0.000 0.714 140 K HN 0.058 nan 8.250 nan 0.000 0.443 141 V N 0.687 120.604 119.914 0.004 0.000 2.343 141 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 141 V C 2.490 178.641 176.094 0.095 0.000 1.051 141 V CA 2.076 64.423 62.300 0.078 0.000 1.036 141 V CB -0.522 31.396 31.823 0.159 0.000 0.654 141 V HN 0.446 nan 8.190 nan 0.000 0.451 142 S N 0.108 115.850 115.700 0.070 0.000 2.359 142 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 142 S C 1.860 176.489 174.600 0.049 0.000 1.035 142 S CA 2.353 60.597 58.200 0.073 0.000 1.018 142 S CB -0.599 62.637 63.200 0.059 0.000 0.876 142 S HN 0.741 nan 8.310 nan 0.000 0.448 143 N N 0.064 118.775 118.700 0.018 0.000 2.084 143 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 143 N C 2.127 177.632 175.510 -0.009 0.000 1.030 143 N CA 1.183 54.231 53.050 -0.004 0.000 0.849 143 N CB -0.176 38.298 38.487 -0.021 0.000 1.012 143 N HN 0.381 nan 8.380 nan 0.000 0.423 144 Q N 1.047 120.840 119.800 -0.013 0.000 2.112 144 Q HA -0.144 4.195 4.340 -0.000 0.000 0.206 144 Q C 2.199 178.231 176.000 0.053 0.000 0.987 144 Q CA 1.222 57.018 55.803 -0.011 0.000 0.858 144 Q CB -0.244 28.449 28.738 -0.075 0.000 0.905 144 Q HN 0.471 nan 8.270 nan 0.000 0.420 145 L N -0.084 121.194 121.223 0.090 0.000 2.027 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 145 L C 2.495 179.347 176.870 -0.030 0.000 1.074 145 L CA 0.775 55.665 54.840 0.084 0.000 0.745 145 L CB -0.446 41.695 42.059 0.135 0.000 0.898 145 L HN 0.212 nan 8.230 nan 0.000 0.433 146 L N -0.351 120.844 121.223 -0.047 0.000 2.141 146 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 146 L C 2.645 179.440 176.870 -0.124 0.000 1.094 146 L CA 1.247 56.004 54.840 -0.137 0.000 0.763 146 L CB -0.452 41.565 42.059 -0.071 0.000 0.908 146 L HN 0.348 nan 8.230 nan 0.000 0.437 147 S N -1.122 114.538 115.700 -0.067 0.000 2.555 147 S HA -0.044 4.425 4.470 -0.000 0.000 0.230 147 S C 1.723 176.289 174.600 -0.057 0.000 0.978 147 S CA 0.573 58.739 58.200 -0.056 0.000 0.934 147 S CB -0.215 62.963 63.200 -0.038 0.000 0.766 147 S HN 0.405 nan 8.310 nan 0.000 0.533 148 M N 0.238 119.799 119.600 -0.064 0.000 2.541 148 M HA 0.247 4.727 4.480 -0.000 0.000 0.252 148 M C 0.050 176.296 176.300 -0.090 0.000 1.125 148 M CA 0.067 55.336 55.300 -0.052 0.000 1.091 148 M CB -0.204 32.384 32.600 -0.021 0.000 1.420 148 M HN 0.257 nan 8.290 nan 0.000 0.486 149 L N 0.000 121.131 121.223 -0.154 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.727 54.840 -0.187 0.000 0.813 149 L CB 0.000 41.867 42.059 -0.320 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502