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 2cad_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYXSRS ELVRDMIREK LVEDNWAEDX DATA SEQUENCE XXXESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.623 174.600 0.038 0.000 1.055 9 S CA 0.000 58.218 58.200 0.030 0.000 1.107 9 S CB 0.000 63.217 63.200 0.028 0.000 0.593 10 I N 1.343 121.936 120.570 0.038 0.000 2.385 10 I HA 0.914 5.083 4.170 -0.002 0.000 0.294 10 I C 0.203 176.352 176.117 0.052 0.000 0.988 10 I CA -1.141 60.187 61.300 0.047 0.000 1.265 10 I CB 0.875 38.897 38.000 0.037 0.000 1.388 10 I HN 0.713 nan 8.210 nan 0.000 0.480 11 I N 4.263 124.880 120.570 0.079 0.000 2.404 11 I HA 0.819 4.988 4.170 -0.002 0.000 0.293 11 I C 0.702 176.900 176.117 0.136 0.000 0.992 11 I CA -1.164 60.195 61.300 0.098 0.000 1.149 11 I CB 0.914 38.977 38.000 0.104 0.000 1.315 11 I HN 1.184 nan 8.210 nan 0.000 0.446 12 R N 4.072 124.629 120.500 0.095 0.000 2.357 12 R HA 0.826 5.164 4.340 -0.002 0.000 0.296 12 R C -0.846 175.545 176.300 0.151 0.000 1.052 12 R CA -0.269 55.861 56.100 0.049 0.000 0.988 12 R CB 0.722 31.024 30.300 0.004 0.000 1.025 12 R HN 1.101 nan 8.270 nan 0.000 0.469 13 F N -0.660 119.283 119.950 -0.011 0.000 2.645 13 F HA 0.750 5.276 4.527 -0.002 0.000 0.310 13 F C -0.016 175.776 175.800 -0.013 0.000 1.102 13 F CA -0.899 57.094 58.000 -0.012 0.000 0.952 13 F CB 1.597 40.589 39.000 -0.015 0.000 1.326 13 F HN 0.595 nan 8.300 nan 0.000 0.456 14 S N 1.141 116.882 115.700 0.068 0.000 2.593 14 S HA 0.902 5.371 4.470 -0.002 0.000 0.297 14 S C -1.176 173.466 174.600 0.069 0.000 1.112 14 S CA -0.664 57.512 58.200 -0.041 0.000 1.043 14 S CB 1.824 65.019 63.200 -0.008 0.000 1.054 14 S HN 0.769 nan 8.310 nan 0.000 0.516 15 V N 1.289 121.198 119.914 -0.008 0.000 2.914 15 V HA 0.665 4.784 4.120 -0.002 0.000 0.314 15 V C -0.302 175.803 176.094 0.018 0.000 1.084 15 V CA -0.674 61.656 62.300 0.051 0.000 0.963 15 V CB 2.339 34.182 31.823 0.033 0.000 1.025 15 V HN 1.036 nan 8.190 nan 0.000 0.432 16 S N 3.423 119.140 115.700 0.029 0.000 2.503 16 S HA 0.872 5.340 4.470 -0.002 0.000 0.301 16 S C -1.131 173.476 174.600 0.012 0.000 1.087 16 S CA -0.434 57.774 58.200 0.015 0.000 1.042 16 S CB 1.565 64.775 63.200 0.017 0.000 1.043 16 S HN 0.504 nan 8.310 nan 0.000 0.489 17 L N 2.023 123.249 121.223 0.005 0.000 2.506 17 L HA 0.397 4.736 4.340 -0.002 0.000 0.257 17 L C -0.642 176.229 176.870 0.002 0.000 0.964 17 L CA -0.207 54.635 54.840 0.004 0.000 0.836 17 L CB 2.100 44.159 42.059 -0.001 0.000 1.384 17 L HN 0.548 nan 8.230 nan 0.000 0.410 18 Q N 1.422 121.224 119.800 0.003 0.000 2.311 18 Q HA 0.062 4.401 4.340 -0.002 0.000 0.272 18 Q C 0.853 176.854 176.000 0.001 0.000 1.012 18 Q CA 0.364 56.168 55.803 0.002 0.000 0.891 18 Q CB 1.319 30.059 28.738 0.003 0.000 1.201 18 Q HN 0.723 nan 8.270 nan 0.000 0.391 19 Q N 2.850 122.650 119.800 -0.000 0.000 2.156 19 Q HA -0.314 4.024 4.340 -0.002 0.000 0.211 19 Q C 1.824 177.825 176.000 0.000 0.000 0.995 19 Q CA 2.700 58.503 55.803 -0.001 0.000 0.877 19 Q CB -0.255 28.482 28.738 -0.001 0.000 0.920 19 Q HN 0.879 nan 8.270 nan 0.000 0.416 20 N N 0.208 118.909 118.700 0.001 0.000 2.104 20 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 20 N C 1.651 177.163 175.510 0.003 0.000 1.024 20 N CA 2.012 55.064 53.050 0.002 0.000 0.853 20 N CB -0.690 37.799 38.487 0.003 0.000 1.008 20 N HN 0.478 nan 8.380 nan 0.000 0.424 21 L N -1.394 119.831 121.223 0.003 0.000 2.201 21 L HA 0.150 4.489 4.340 -0.002 0.000 0.212 21 L C 2.337 179.208 176.870 0.001 0.000 1.105 21 L CA 1.035 55.877 54.840 0.003 0.000 0.775 21 L CB -1.366 40.696 42.059 0.005 0.000 0.913 21 L HN 0.063 nan 8.230 nan 0.000 0.440 22 L N 0.197 121.419 121.223 -0.001 0.000 2.156 22 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 22 L C 1.873 178.741 176.870 -0.003 0.000 1.095 22 L CA 1.535 56.372 54.840 -0.005 0.000 0.770 22 L CB -0.870 41.184 42.059 -0.008 0.000 0.914 22 L HN 0.254 nan 8.230 nan 0.000 0.439 23 D N -0.892 119.508 120.400 0.000 0.000 2.123 23 D HA -0.169 4.470 4.640 -0.002 0.000 0.200 23 D C 2.126 178.429 176.300 0.005 0.000 0.976 23 D CA 1.251 55.253 54.000 0.002 0.000 0.831 23 D CB -0.109 40.693 40.800 0.003 0.000 0.974 23 D HN 0.388 nan 8.370 nan 0.000 0.469 24 E N 0.533 120.737 120.200 0.006 0.000 2.051 24 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 24 E C 2.193 178.799 176.600 0.011 0.000 0.991 24 E CA 0.712 57.117 56.400 0.009 0.000 0.799 24 E CB -0.731 28.974 29.700 0.009 0.000 0.748 24 E HN 0.295 nan 8.360 nan 0.000 0.449 25 L N 1.642 122.869 121.223 0.007 0.000 1.971 25 L HA -0.183 4.156 4.340 -0.002 0.000 0.215 25 L C 2.035 178.911 176.870 0.009 0.000 1.072 25 L CA 2.843 57.686 54.840 0.005 0.000 0.758 25 L CB -0.880 41.175 42.059 -0.006 0.000 0.889 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 D N -0.664 119.739 120.400 0.006 0.000 2.309 26 D HA -0.179 4.460 4.640 -0.002 0.000 0.212 26 D C 1.770 178.082 176.300 0.020 0.000 0.968 26 D CA 1.245 55.251 54.000 0.010 0.000 0.882 26 D CB -0.571 40.231 40.800 0.003 0.000 0.918 26 D HN 0.771 nan 8.370 nan 0.000 0.503 27 N N 0.120 118.832 118.700 0.020 0.000 2.550 27 N HA -0.090 4.649 4.740 -0.002 0.000 0.186 27 N C 1.361 176.891 175.510 0.032 0.000 1.110 27 N CA 0.491 53.554 53.050 0.022 0.000 0.912 27 N CB 0.208 38.705 38.487 0.017 0.000 0.968 27 N HN -0.027 nan 8.380 nan 0.000 0.448 28 R N -0.715 119.813 120.500 0.046 0.000 2.509 28 R HA 0.342 4.681 4.340 -0.002 0.000 0.297 28 R C 1.139 177.511 176.300 0.120 0.000 0.951 28 R CA -0.206 55.935 56.100 0.068 0.000 1.103 28 R CB 0.283 30.623 30.300 0.066 0.000 1.283 28 R HN 0.264 nan 8.270 nan 0.000 0.534 29 I N 0.570 121.211 120.570 0.117 0.000 2.163 29 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 29 I C 1.918 178.151 176.117 0.194 0.000 1.081 29 I CA 1.725 63.145 61.300 0.198 0.000 1.353 29 I CB -0.023 38.045 38.000 0.114 0.000 1.054 29 I HN 0.100 nan 8.210 nan 0.000 0.407 30 I N 0.156 120.779 120.570 0.088 0.000 2.400 30 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 30 I C 2.464 178.580 176.117 -0.002 0.000 1.109 30 I CA 0.785 62.107 61.300 0.036 0.000 1.425 30 I CB -0.301 37.714 38.000 0.025 0.000 1.094 30 I HN 0.080 nan 8.210 nan 0.000 0.425 31 K N 1.346 121.753 120.400 0.012 0.000 2.189 31 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 31 K C 0.845 177.422 176.600 -0.038 0.000 1.046 31 K CA 2.027 58.312 56.287 -0.003 0.000 0.928 31 K CB -0.160 32.351 32.500 0.019 0.000 0.720 31 K HN 0.386 nan 8.250 nan 0.000 0.458 32 N N -1.861 116.807 118.700 -0.054 0.000 2.234 32 N HA 0.165 4.904 4.740 -0.002 0.000 0.227 32 N C 0.077 175.224 175.510 -0.605 0.000 1.151 32 N CA 0.311 53.242 53.050 -0.199 0.000 0.865 32 N CB 1.622 40.120 38.487 0.019 0.000 1.066 32 N HN 0.334 nan 8.380 nan 0.000 0.515 33 G N -0.271 108.307 108.800 -0.371 0.000 2.195 33 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.246 33 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.246 33 G C -0.086 174.642 174.900 -0.286 0.000 0.984 33 G CA -0.086 44.804 45.100 -0.350 0.000 0.633 33 G HN 0.326 nan 8.290 nan 0.000 0.525 37 R N 0.946 121.419 120.500 -0.045 0.000 2.091 37 R HA -0.078 4.261 4.340 -0.002 0.000 0.238 37 R C 2.301 178.518 176.300 -0.138 0.000 1.136 37 R CA 2.022 58.074 56.100 -0.080 0.000 0.959 37 R CB -0.808 29.451 30.300 -0.067 0.000 0.856 37 R HN 0.730 nan 8.270 nan 0.000 0.437 38 S N 0.296 115.920 115.700 -0.127 0.000 2.392 38 S HA -0.204 4.265 4.470 -0.002 0.000 0.232 38 S C 1.506 176.002 174.600 -0.174 0.000 1.041 38 S CA 1.778 59.891 58.200 -0.145 0.000 1.026 38 S CB -0.080 63.051 63.200 -0.115 0.000 0.845 38 S HN 0.440 nan 8.310 nan 0.000 0.465 39 E N -0.042 120.027 120.200 -0.218 0.000 2.076 39 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 39 E C 2.049 178.199 176.600 -0.750 0.000 0.979 39 E CA 1.002 57.195 56.400 -0.346 0.000 0.807 39 E CB -0.229 29.359 29.700 -0.186 0.000 0.761 39 E HN 0.400 nan 8.360 nan 0.000 0.454 40 L N 0.759 121.438 121.223 -0.906 0.000 2.141 40 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 40 L C 2.039 178.707 176.870 -0.337 0.000 1.094 40 L CA 1.289 55.623 54.840 -0.844 0.000 0.763 40 L CB -0.093 41.706 42.059 -0.432 0.000 0.908 40 L HN -0.075 nan 8.230 nan 0.000 0.437 41 V N -0.126 119.650 119.914 -0.230 0.000 2.407 41 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 41 V C 2.744 178.796 176.094 -0.069 0.000 1.041 41 V CA 1.581 63.814 62.300 -0.112 0.000 1.040 41 V CB -0.758 31.010 31.823 -0.092 0.000 0.671 41 V HN 0.491 nan 8.190 nan 0.000 0.455 42 R N 0.453 120.900 120.500 -0.088 0.000 2.159 42 R HA -0.279 4.060 4.340 -0.002 0.000 0.249 42 R C 1.996 178.291 176.300 -0.008 0.000 1.136 42 R CA 2.640 58.721 56.100 -0.031 0.000 0.951 42 R CB -0.616 29.654 30.300 -0.050 0.000 0.876 42 R HN 0.504 nan 8.270 nan 0.000 0.440 43 D N -0.175 120.195 120.400 -0.050 0.000 2.144 43 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 43 D C 1.985 178.301 176.300 0.027 0.000 0.978 43 D CA 1.119 55.127 54.000 0.013 0.000 0.833 43 D CB -0.165 40.661 40.800 0.043 0.000 0.961 43 D HN 0.320 nan 8.370 nan 0.000 0.470 44 M N -0.129 119.473 119.600 0.003 0.000 2.117 44 M HA -0.096 4.383 4.480 -0.002 0.000 0.262 44 M C 2.152 178.473 176.300 0.035 0.000 1.065 44 M CA 1.048 56.359 55.300 0.019 0.000 1.114 44 M CB -0.032 32.571 32.600 0.005 0.000 1.361 44 M HN -0.012 nan 8.290 nan 0.000 0.408 45 I N -0.649 119.945 120.570 0.039 0.000 2.142 45 I HA -0.333 3.836 4.170 -0.002 0.000 0.240 45 I C 2.638 178.801 176.117 0.077 0.000 1.078 45 I CA 1.314 62.645 61.300 0.052 0.000 1.343 45 I CB -0.511 37.527 38.000 0.063 0.000 1.046 45 I HN 0.304 nan 8.210 nan 0.000 0.405 46 R N 1.157 121.719 120.500 0.103 0.000 2.094 46 R HA -0.286 4.053 4.340 -0.002 0.000 0.239 46 R C 2.251 178.643 176.300 0.152 0.000 1.137 46 R CA 2.360 58.560 56.100 0.168 0.000 0.943 46 R CB -0.368 30.015 30.300 0.139 0.000 0.850 46 R HN 0.394 nan 8.270 nan 0.000 0.433 47 E N 0.089 120.343 120.200 0.089 0.000 2.058 47 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 47 E C 1.826 178.466 176.600 0.066 0.000 0.997 47 E CA 1.346 57.782 56.400 0.060 0.000 0.801 47 E CB 0.124 29.847 29.700 0.038 0.000 0.746 47 E HN 0.153 nan 8.360 nan 0.000 0.450 48 K N 0.352 120.791 120.400 0.064 0.000 2.057 48 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 48 K C 2.281 178.927 176.600 0.077 0.000 1.050 48 K CA 0.770 57.091 56.287 0.056 0.000 0.935 48 K CB -0.337 32.185 32.500 0.037 0.000 0.715 48 K HN 0.291 nan 8.250 nan 0.000 0.439 49 L N 0.523 121.802 121.223 0.094 0.000 2.083 49 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 49 L C 2.389 179.422 176.870 0.273 0.000 1.083 49 L CA 0.744 55.637 54.840 0.089 0.000 0.752 49 L CB -0.494 41.543 42.059 -0.037 0.000 0.899 49 L HN -0.106 nan 8.230 nan 0.000 0.433 50 V N -0.071 120.055 119.914 0.354 0.000 2.295 50 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 50 V C 2.347 178.590 176.094 0.248 0.000 1.049 50 V CA 1.805 64.304 62.300 0.332 0.000 1.024 50 V CB -0.504 31.395 31.823 0.126 0.000 0.648 50 V HN 0.444 nan 8.190 nan 0.000 0.447 51 E N 0.129 120.403 120.200 0.123 0.000 2.049 51 E HA -0.283 4.066 4.350 -0.002 0.000 0.198 51 E C 2.004 178.710 176.600 0.177 0.000 1.007 51 E CA 1.767 58.232 56.400 0.108 0.000 0.809 51 E CB -0.282 29.454 29.700 0.059 0.000 0.749 51 E HN 0.599 nan 8.360 nan 0.000 0.450 52 D N 0.179 120.664 120.400 0.142 0.000 2.104 52 D HA -0.188 4.450 4.640 -0.002 0.000 0.194 52 D C 1.653 178.034 176.300 0.135 0.000 0.994 52 D CA 0.780 54.846 54.000 0.110 0.000 0.830 52 D CB -0.567 40.269 40.800 0.059 0.000 0.959 52 D HN 0.181 nan 8.370 nan 0.000 0.452 53 N N -0.384 118.438 118.700 0.204 0.000 2.149 53 N HA -0.173 4.566 4.740 -0.002 0.000 0.188 53 N C 1.640 177.249 175.510 0.166 0.000 1.019 53 N CA 0.935 54.107 53.050 0.202 0.000 0.857 53 N CB -0.158 38.535 38.487 0.344 0.000 0.997 53 N HN 0.199 nan 8.380 nan 0.000 0.426 54 W N 1.106 122.422 121.300 0.027 0.000 2.467 54 W HA 0.206 4.866 4.660 -0.001 0.000 0.275 54 W C 2.547 179.045 176.519 -0.035 0.000 1.239 54 W CA 0.921 58.263 57.345 -0.005 0.000 1.266 54 W CB -0.485 28.985 29.460 0.017 0.000 1.112 54 W HN 0.143 nan 8.180 nan 0.000 0.576 55 A N -0.026 122.898 122.820 0.172 0.000 2.119 55 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 55 A C 1.222 178.807 177.584 0.001 0.000 1.153 55 A CA 1.187 53.281 52.037 0.095 0.000 0.692 55 A CB -0.584 18.477 19.000 0.103 0.000 0.799 55 A HN 0.411 nan 8.150 nan 0.000 0.458 56 E N 0.270 120.448 120.200 -0.037 0.000 2.664 56 E HA 0.420 4.768 4.350 -0.002 0.000 0.245 56 E C -0.269 176.246 176.600 -0.141 0.000 1.016 56 E CA -0.215 56.145 56.400 -0.068 0.000 0.963 56 E CB 0.258 29.940 29.700 -0.031 0.000 1.360 56 E HN 0.304 nan 8.360 nan 0.000 0.472 63 S N 0.848 116.497 115.700 -0.085 0.000 2.605 63 S HA 0.627 5.095 4.470 -0.002 0.000 0.308 63 S C -0.747 173.819 174.600 -0.058 0.000 1.113 63 S CA -0.560 57.604 58.200 -0.060 0.000 1.049 63 S CB 0.579 63.781 63.200 0.004 0.000 1.001 63 S HN 0.329 nan 8.310 nan 0.000 0.480 64 K N 3.046 123.380 120.400 -0.109 0.000 2.166 64 K HA 0.548 4.866 4.320 -0.002 0.000 0.245 64 K C -0.659 175.997 176.600 0.094 0.000 0.967 64 K CA -0.853 55.386 56.287 -0.080 0.000 0.863 64 K CB 1.220 33.429 32.500 -0.485 0.000 1.107 64 K HN 0.455 nan 8.250 nan 0.000 0.436 65 I N 1.344 122.047 120.570 0.222 0.000 2.377 65 I HA 0.476 4.645 4.170 -0.002 0.000 0.293 65 I C 0.030 176.339 176.117 0.320 0.000 0.987 65 I CA -0.567 60.854 61.300 0.203 0.000 1.185 65 I CB 1.106 39.160 38.000 0.090 0.000 1.341 65 I HN 0.686 nan 8.210 nan 0.000 0.455 66 A N 5.855 128.816 122.820 0.235 0.000 2.593 66 A HA 0.847 5.165 4.320 -0.002 0.000 0.290 66 A C -1.522 176.108 177.584 0.077 0.000 1.126 66 A CA -0.521 51.610 52.037 0.157 0.000 0.695 66 A CB 1.884 20.995 19.000 0.185 0.000 1.290 66 A HN 0.309 nan 8.150 nan 0.000 0.414 67 V N 1.000 120.931 119.914 0.029 0.000 2.444 67 V HA 0.477 4.596 4.120 -0.002 0.000 0.294 67 V C -0.842 175.262 176.094 0.018 0.000 1.022 67 V CA -0.390 61.925 62.300 0.026 0.000 0.850 67 V CB 1.261 33.094 31.823 0.017 0.000 0.992 67 V HN 0.795 nan 8.190 nan 0.000 0.426 68 L N 6.707 127.949 121.223 0.031 0.000 2.275 68 L HA 0.625 4.964 4.340 -0.002 0.000 0.288 68 L C -0.383 176.521 176.870 0.056 0.000 1.046 68 L CA 0.258 55.115 54.840 0.029 0.000 0.805 68 L CB 1.525 43.599 42.059 0.025 0.000 1.193 68 L HN 0.453 nan 8.230 nan 0.000 0.426 69 V N 6.232 126.196 119.914 0.082 0.000 2.370 69 V HA 0.517 4.636 4.120 -0.002 0.000 0.283 69 V C -0.390 175.836 176.094 0.220 0.000 1.023 69 V CA -0.555 61.837 62.300 0.154 0.000 0.857 69 V CB 1.559 33.513 31.823 0.217 0.000 0.985 69 V HN 0.546 nan 8.190 nan 0.000 0.443 70 V N 6.493 126.535 119.914 0.213 0.000 2.588 70 V HA 0.549 4.668 4.120 -0.002 0.000 0.304 70 V C -0.324 175.945 176.094 0.292 0.000 1.042 70 V CA -0.527 61.930 62.300 0.262 0.000 0.877 70 V CB 2.100 34.041 31.823 0.198 0.000 0.996 70 V HN 0.678 nan 8.190 nan 0.000 0.425 71 I N 5.958 126.725 120.570 0.327 0.000 2.362 71 I HA 0.601 4.770 4.170 -0.002 0.000 0.289 71 I C -0.777 175.504 176.117 0.273 0.000 0.994 71 I CA -0.556 60.859 61.300 0.193 0.000 1.158 71 I CB 1.225 39.275 38.000 0.083 0.000 1.315 71 I HN 0.813 nan 8.210 nan 0.000 0.451 72 Y N 3.085 123.434 120.300 0.082 0.000 2.597 72 Y HA 0.564 5.114 4.550 0.001 0.000 0.340 72 Y C -1.231 174.759 175.900 0.150 0.000 1.097 72 Y CA -1.488 56.677 58.100 0.108 0.000 1.037 72 Y CB 1.113 39.634 38.460 0.101 0.000 1.305 72 Y HN 0.366 nan 8.280 nan 0.000 0.463 73 D N 1.287 121.860 120.400 0.290 0.000 2.339 73 D HA 0.094 4.733 4.640 -0.002 0.000 0.241 73 D C 0.677 177.163 176.300 0.310 0.000 1.183 73 D CA -0.065 54.101 54.000 0.278 0.000 0.859 73 D CB 0.373 41.347 40.800 0.290 0.000 1.067 73 D HN 0.870 nan 8.370 nan 0.000 0.484 74 H N 2.320 121.456 119.070 0.110 0.000 2.546 74 H HA 0.015 4.569 4.556 -0.003 0.000 0.277 74 H C 0.933 176.254 175.328 -0.011 0.000 1.004 74 H CA 1.032 57.133 56.048 0.088 0.000 1.231 74 H CB -0.012 29.731 29.762 -0.033 0.000 1.382 74 H HN 0.471 nan 8.280 nan 0.000 0.580 75 H N 0.573 119.373 119.070 -0.450 0.000 2.491 75 H HA -0.011 4.543 4.556 -0.003 0.000 0.290 75 H C 0.524 175.823 175.328 -0.049 0.000 1.050 75 H CA 0.611 56.479 56.048 -0.300 0.000 1.309 75 H CB 0.194 29.812 29.762 -0.241 0.000 1.392 75 H HN 0.435 nan 8.280 nan 0.000 0.554 76 Q N 1.291 121.179 119.800 0.147 0.000 2.242 76 Q HA -0.008 4.331 4.340 -0.002 0.000 0.284 76 Q C 1.668 177.722 176.000 0.090 0.000 1.130 76 Q CA 0.365 56.241 55.803 0.122 0.000 0.940 76 Q CB 0.322 29.142 28.738 0.137 0.000 1.146 76 Q HN 0.508 nan 8.270 nan 0.000 0.388 77 R N 3.780 124.319 120.500 0.065 0.000 2.136 77 R HA -0.226 4.113 4.340 -0.002 0.000 0.242 77 R C 1.757 178.087 176.300 0.050 0.000 1.131 77 R CA 2.459 58.588 56.100 0.049 0.000 0.937 77 R CB -1.518 28.805 30.300 0.040 0.000 0.863 77 R HN 0.759 nan 8.270 nan 0.000 0.435 78 E N 0.288 120.514 120.200 0.044 0.000 2.465 78 E HA 0.530 4.879 4.350 -0.002 0.000 0.195 78 E C 1.724 178.340 176.600 0.027 0.000 1.028 78 E CA 0.440 56.861 56.400 0.034 0.000 0.899 78 E CB -0.105 29.610 29.700 0.025 0.000 1.032 78 E HN 0.457 nan 8.360 nan 0.000 0.468 79 L N 0.799 122.045 121.223 0.039 0.000 2.027 79 L HA -0.037 4.302 4.340 -0.002 0.000 0.206 79 L C 2.012 178.842 176.870 -0.066 0.000 1.074 79 L CA 2.561 57.401 54.840 0.000 0.000 0.745 79 L CB -0.540 41.544 42.059 0.043 0.000 0.898 79 L HN 0.425 nan 8.230 nan 0.000 0.433 80 N N -1.076 117.610 118.700 -0.023 0.000 2.084 80 N HA -0.272 4.467 4.740 -0.002 0.000 0.190 80 N C 1.957 177.444 175.510 -0.039 0.000 1.030 80 N CA 1.473 54.490 53.050 -0.055 0.000 0.849 80 N CB -0.177 38.358 38.487 0.079 0.000 1.012 80 N HN 0.401 nan 8.380 nan 0.000 0.423 81 Q N 0.605 120.405 119.800 -0.001 0.000 2.135 81 Q HA -0.040 4.299 4.340 -0.002 0.000 0.204 81 Q C 1.990 177.985 176.000 -0.009 0.000 0.981 81 Q CA 1.352 57.158 55.803 0.005 0.000 0.856 81 Q CB -0.217 28.535 28.738 0.023 0.000 0.902 81 Q HN 0.208 nan 8.270 nan 0.000 0.425 82 R N -0.410 120.079 120.500 -0.018 0.000 2.083 82 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 82 R C 2.224 178.493 176.300 -0.051 0.000 1.137 82 R CA 1.921 58.006 56.100 -0.025 0.000 0.951 82 R CB -0.489 29.796 30.300 -0.026 0.000 0.851 82 R HN 0.448 nan 8.270 nan 0.000 0.434 83 M N -0.257 119.289 119.600 -0.089 0.000 2.108 83 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 83 M C 2.314 178.544 176.300 -0.117 0.000 1.066 83 M CA 1.585 56.816 55.300 -0.115 0.000 1.107 83 M CB -0.313 32.177 32.600 -0.183 0.000 1.356 83 M HN 0.083 nan 8.290 nan 0.000 0.406 84 I N 0.197 120.695 120.570 -0.120 0.000 2.179 84 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 84 I C 1.893 177.885 176.117 -0.208 0.000 1.088 84 I CA 1.223 62.401 61.300 -0.203 0.000 1.357 84 I CB -0.541 37.390 38.000 -0.116 0.000 1.051 84 I HN 0.269 nan 8.210 nan 0.000 0.409 85 D N 0.917 121.297 120.400 -0.033 0.000 2.097 85 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 85 D C 2.260 178.572 176.300 0.021 0.000 0.989 85 D CA 1.382 55.413 54.000 0.053 0.000 0.827 85 D CB -0.305 40.525 40.800 0.050 0.000 0.966 85 D HN 0.323 nan 8.370 nan 0.000 0.456 86 I N 0.914 121.472 120.570 -0.020 0.000 2.151 86 I HA -0.291 3.877 4.170 -0.002 0.000 0.243 86 I C 2.614 178.715 176.117 -0.028 0.000 1.080 86 I CA 1.174 62.461 61.300 -0.021 0.000 1.339 86 I CB -0.221 37.760 38.000 -0.033 0.000 1.039 86 I HN 0.007 nan 8.210 nan 0.000 0.409 87 Q N 0.663 120.415 119.800 -0.080 0.000 2.079 87 Q HA -0.234 4.105 4.340 -0.002 0.000 0.200 87 Q C 2.110 178.078 176.000 -0.053 0.000 0.974 87 Q CA 1.919 57.666 55.803 -0.094 0.000 0.840 87 Q CB -0.304 28.339 28.738 -0.158 0.000 0.898 87 Q HN 0.625 nan 8.270 nan 0.000 0.430 88 H N -0.490 118.580 119.070 -0.000 0.000 2.352 88 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 88 H C 1.869 177.192 175.328 -0.008 0.000 1.097 88 H CA 1.303 57.351 56.048 0.001 0.000 1.311 88 H CB 0.119 29.886 29.762 0.008 0.000 1.377 88 H HN 0.428 nan 8.280 nan 0.000 0.504 89 A N 0.503 123.394 122.820 0.118 0.000 2.119 89 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 89 A C 2.363 179.965 177.584 0.030 0.000 1.153 89 A CA 1.127 53.199 52.037 0.059 0.000 0.692 89 A CB -0.437 18.587 19.000 0.041 0.000 0.799 89 A HN 0.519 nan 8.150 nan 0.000 0.458 90 S N -1.651 114.061 115.700 0.020 0.000 2.453 90 S HA 0.262 4.731 4.470 -0.002 0.000 0.231 90 S C 1.688 176.281 174.600 -0.011 0.000 1.005 90 S CA 1.319 59.522 58.200 0.005 0.000 0.949 90 S CB -0.476 62.725 63.200 0.002 0.000 0.774 90 S HN 1.836 nan 8.310 nan 0.000 0.510 91 G N 1.112 109.895 108.800 -0.029 0.000 2.234 91 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 91 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 91 G C 0.356 175.122 174.900 -0.223 0.000 0.987 91 G CA 0.581 45.626 45.100 -0.091 0.000 0.625 91 G HN 1.329 nan 8.290 nan 0.000 0.532 92 T N -0.439 114.022 114.554 -0.154 0.000 2.898 92 T HA 0.512 4.861 4.350 -0.002 0.000 0.301 92 T C 0.065 174.612 174.700 -0.255 0.000 1.049 92 T CA -0.195 61.797 62.100 -0.179 0.000 1.095 92 T CB 1.103 69.946 68.868 -0.041 0.000 0.976 92 T HN 0.328 nan 8.240 nan 0.000 0.539 93 H N 1.223 120.320 119.070 0.046 0.000 2.517 93 H HA 0.399 4.954 4.556 -0.002 0.000 0.317 93 H C -0.367 174.984 175.328 0.039 0.000 1.080 93 H CA -0.716 55.359 56.048 0.045 0.000 1.301 93 H CB 1.264 31.048 29.762 0.037 0.000 1.425 93 H HN 0.443 nan 8.280 nan 0.000 0.471 94 V N 5.931 125.935 119.914 0.150 0.000 2.408 94 V HA 0.005 4.123 4.120 -0.002 0.000 0.267 94 V C 1.647 177.794 176.094 0.088 0.000 1.047 94 V CA -0.081 62.273 62.300 0.091 0.000 0.937 94 V CB 0.491 32.346 31.823 0.053 0.000 0.999 94 V HN 0.687 nan 8.190 nan 0.000 0.472 95 L N 3.490 124.755 121.223 0.070 0.000 2.270 95 L HA 0.200 4.539 4.340 -0.002 0.000 0.210 95 L C 0.833 177.723 176.870 0.033 0.000 1.104 95 L CA 0.809 55.676 54.840 0.046 0.000 0.804 95 L CB 0.202 42.282 42.059 0.035 0.000 0.937 95 L HN 0.731 nan 8.230 nan 0.000 0.450 96 C N -1.168 118.154 119.300 0.035 0.000 3.276 96 C HA 0.454 4.913 4.460 -0.002 0.000 0.394 96 C C -0.813 174.197 174.990 0.033 0.000 1.065 96 C CA -0.537 58.498 59.018 0.029 0.000 1.159 96 C CB 1.263 29.014 27.740 0.019 0.000 1.527 96 C HN 0.170 nan 8.230 nan 0.000 0.571 97 T N 4.142 118.718 114.554 0.036 0.000 2.881 97 T HA 0.671 5.020 4.350 -0.002 0.000 0.290 97 T C -0.621 174.108 174.700 0.049 0.000 1.000 97 T CA -0.204 61.925 62.100 0.048 0.000 0.978 97 T CB 1.844 70.749 68.868 0.061 0.000 0.997 97 T HN 0.778 nan 8.240 nan 0.000 0.443 98 T N 2.559 117.143 114.554 0.050 0.000 2.807 98 T HA 0.474 4.822 4.350 -0.002 0.000 0.279 98 T C -1.021 173.720 174.700 0.068 0.000 0.993 98 T CA -0.565 61.560 62.100 0.042 0.000 0.970 98 T CB 0.897 69.773 68.868 0.014 0.000 0.950 98 T HN 0.692 nan 8.240 nan 0.000 0.441 99 H N 2.610 121.633 119.070 -0.078 0.000 2.589 99 H HA 0.598 5.153 4.556 -0.003 0.000 0.351 99 H C -1.046 174.125 175.328 -0.261 0.000 1.074 99 H CA -0.990 54.978 56.048 -0.134 0.000 1.203 99 H CB 0.627 30.315 29.762 -0.124 0.000 1.558 99 H HN 0.349 nan 8.280 nan 0.000 0.522 100 I N 5.261 125.654 120.570 -0.296 0.000 2.378 100 I HA 0.116 4.284 4.170 -0.002 0.000 0.291 100 I C -0.204 175.731 176.117 -0.304 0.000 0.992 100 I CA -0.719 60.428 61.300 -0.255 0.000 1.154 100 I CB 1.350 39.252 38.000 -0.163 0.000 1.315 100 I HN 0.756 nan 8.210 nan 0.000 0.448 101 H N 7.365 126.449 119.070 0.022 0.000 3.014 101 H HA 0.264 4.818 4.556 -0.004 0.000 0.266 101 H C 0.853 176.149 175.328 -0.054 0.000 1.455 101 H CA -0.113 55.922 56.048 -0.021 0.000 1.402 101 H CB 0.745 30.498 29.762 -0.016 0.000 1.626 101 H HN 0.570 nan 8.280 nan 0.000 0.520 102 M N 1.214 120.811 119.600 -0.005 0.000 2.067 102 M HA -0.146 4.333 4.480 -0.002 0.000 0.260 102 M C 0.405 176.717 176.300 0.020 0.000 1.069 102 M CA 1.885 57.175 55.300 -0.017 0.000 1.117 102 M CB 0.127 32.695 32.600 -0.053 0.000 1.334 102 M HN 0.556 nan 8.290 nan 0.000 0.407 103 D N -2.803 117.623 120.400 0.043 0.000 3.309 103 D HA 0.140 4.779 4.640 -0.002 0.000 0.335 103 D C 0.201 176.563 176.300 0.102 0.000 1.393 103 D CA -0.581 53.458 54.000 0.064 0.000 0.963 103 D CB 0.200 41.038 40.800 0.063 0.000 1.431 103 D HN -0.160 nan 8.370 nan 0.000 0.583 104 E N -1.193 119.086 120.200 0.130 0.000 2.150 104 E HA -0.057 4.291 4.350 -0.002 0.000 0.193 104 E C 1.434 178.140 176.600 0.178 0.000 0.985 104 E CA 1.433 57.921 56.400 0.147 0.000 0.814 104 E CB -0.148 29.622 29.700 0.117 0.000 0.752 104 E HN 0.389 nan 8.360 nan 0.000 0.466 105 H N -0.407 118.805 119.070 0.238 0.000 2.368 105 H HA 0.202 4.756 4.556 -0.003 0.000 0.311 105 H C 0.255 175.712 175.328 0.215 0.000 1.042 105 H CA 0.196 56.417 56.048 0.287 0.000 1.377 105 H CB 0.224 30.066 29.762 0.134 0.000 1.473 105 H HN 0.035 nan 8.280 nan 0.000 0.593 106 N N 1.713 120.536 118.700 0.205 0.000 2.475 106 N HA 0.041 4.780 4.740 -0.002 0.000 0.267 106 N C -0.536 174.925 175.510 -0.082 0.000 1.169 106 N CA 0.269 53.342 53.050 0.038 0.000 0.947 106 N CB 0.936 39.432 38.487 0.015 0.000 1.061 106 N HN 0.146 nan 8.380 nan 0.000 0.466 107 C N 2.762 121.879 119.300 -0.305 0.000 2.382 107 C HA 0.531 4.990 4.460 -0.002 0.000 0.327 107 C C 0.509 175.196 174.990 -0.504 0.000 1.250 107 C CA -0.878 57.806 59.018 -0.556 0.000 1.707 107 C CB 0.535 27.705 27.740 -0.951 0.000 2.272 107 C HN 0.619 nan 8.230 nan 0.000 0.506 108 L N 3.000 123.963 121.223 -0.434 0.000 2.322 108 L HA 0.599 4.938 4.340 -0.002 0.000 0.281 108 L C -0.467 176.248 176.870 -0.258 0.000 1.014 108 L CA 0.144 54.840 54.840 -0.239 0.000 0.815 108 L CB 1.022 42.981 42.059 -0.168 0.000 1.247 108 L HN 0.730 nan 8.230 nan 0.000 0.421 109 E N 2.072 122.240 120.200 -0.052 0.000 2.266 109 E HA 0.397 4.746 4.350 -0.002 0.000 0.268 109 E C -1.183 175.447 176.600 0.050 0.000 0.879 109 E CA -0.763 55.649 56.400 0.020 0.000 0.762 109 E CB 2.180 31.969 29.700 0.149 0.000 1.199 109 E HN 0.599 nan 8.360 nan 0.000 0.422 110 T N 0.001 114.579 114.554 0.039 0.000 2.772 110 T HA 0.615 4.964 4.350 -0.002 0.000 0.288 110 T C -0.165 174.562 174.700 0.046 0.000 0.994 110 T CA -0.644 61.481 62.100 0.041 0.000 0.951 110 T CB 0.062 68.944 68.868 0.023 0.000 0.933 110 T HN 0.281 nan 8.240 nan 0.000 0.447 111 I N 4.229 124.828 120.570 0.048 0.000 2.355 111 I HA 0.398 4.567 4.170 -0.002 0.000 0.288 111 I C -0.123 176.019 176.117 0.041 0.000 0.999 111 I CA -1.031 60.296 61.300 0.045 0.000 1.163 111 I CB 1.478 39.503 38.000 0.042 0.000 1.316 111 I HN 0.569 nan 8.210 nan 0.000 0.454 112 I N 7.384 127.978 120.570 0.039 0.000 2.312 112 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 112 I C -0.415 175.734 176.117 0.054 0.000 1.031 112 I CA -0.262 61.061 61.300 0.040 0.000 1.293 112 I CB 0.676 38.691 38.000 0.026 0.000 1.403 112 I HN 0.356 nan 8.210 nan 0.000 0.484 113 L N 6.556 127.821 121.223 0.070 0.000 2.346 113 L HA 0.538 4.876 4.340 -0.002 0.000 0.274 113 L C -0.408 176.525 176.870 0.106 0.000 1.007 113 L CA -0.504 54.389 54.840 0.088 0.000 0.818 113 L CB 1.965 44.081 42.059 0.095 0.000 1.284 113 L HN 0.549 nan 8.230 nan 0.000 0.424 114 Q N 1.220 121.086 119.800 0.110 0.000 2.321 114 Q HA 0.750 5.089 4.340 -0.002 0.000 0.270 114 Q C -0.707 175.340 176.000 0.078 0.000 1.032 114 Q CA -0.397 55.473 55.803 0.112 0.000 0.784 114 Q CB 2.377 31.197 28.738 0.137 0.000 1.264 114 Q HN 0.827 nan 8.270 nan 0.000 0.448 115 G N 2.178 110.999 108.800 0.034 0.000 2.317 115 G HA2 0.106 4.065 3.960 -0.002 0.000 0.293 115 G HA3 0.106 4.065 3.960 -0.002 0.000 0.293 115 G C -1.656 173.188 174.900 -0.093 0.000 1.287 115 G CA -0.759 44.325 45.100 -0.027 0.000 0.850 115 G HN 0.784 nan 8.290 nan 0.000 0.515 116 N N -0.951 117.688 118.700 -0.103 0.000 2.467 116 N HA 0.376 5.115 4.740 -0.002 0.000 0.262 116 N C 1.498 176.886 175.510 -0.205 0.000 1.234 116 N CA 0.543 53.480 53.050 -0.190 0.000 0.952 116 N CB 1.639 40.037 38.487 -0.149 0.000 1.158 116 N HN 0.810 nan 8.380 nan 0.000 0.463 117 S N 0.076 115.533 115.700 -0.404 0.000 2.423 117 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 117 S C 1.374 176.053 174.600 0.132 0.000 1.014 117 S CA 0.402 58.400 58.200 -0.338 0.000 0.965 117 S CB -0.651 62.215 63.200 -0.557 0.000 0.785 117 S HN 0.465 nan 8.310 nan 0.000 0.495 118 F N 2.453 122.405 119.950 0.002 0.000 2.060 118 F HA 0.085 4.610 4.527 -0.002 0.000 0.295 118 F C 2.618 178.443 175.800 0.041 0.000 1.120 118 F CA 0.809 58.830 58.000 0.036 0.000 1.205 118 F CB -1.301 37.702 39.000 0.004 0.000 0.986 118 F HN 0.268 nan 8.300 nan 0.000 0.470 119 E N 0.221 120.569 120.200 0.248 0.000 2.108 119 E HA -0.268 4.081 4.350 -0.002 0.000 0.203 119 E C 2.321 178.991 176.600 0.117 0.000 1.022 119 E CA 1.969 58.444 56.400 0.125 0.000 0.823 119 E CB -0.453 29.283 29.700 0.060 0.000 0.744 119 E HN 0.385 nan 8.360 nan 0.000 0.456 120 I N 0.592 121.256 120.570 0.156 0.000 2.233 120 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 120 I C 2.749 178.977 176.117 0.186 0.000 1.093 120 I CA 0.827 62.238 61.300 0.186 0.000 1.380 120 I CB -0.200 37.987 38.000 0.312 0.000 1.067 120 I HN 0.115 nan 8.210 nan 0.000 0.413 121 Q N 0.872 120.819 119.800 0.245 0.000 2.124 121 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 121 Q C 2.241 178.303 176.000 0.104 0.000 0.977 121 Q CA 1.554 57.465 55.803 0.180 0.000 0.850 121 Q CB -0.165 28.717 28.738 0.240 0.000 0.901 121 Q HN 0.411 nan 8.270 nan 0.000 0.429 122 R N 0.046 120.606 120.500 0.101 0.000 2.070 122 R HA -0.165 4.174 4.340 -0.002 0.000 0.233 122 R C 2.362 178.678 176.300 0.027 0.000 1.137 122 R CA 1.333 57.460 56.100 0.045 0.000 0.945 122 R CB -0.543 29.776 30.300 0.032 0.000 0.845 122 R HN 0.224 nan 8.270 nan 0.000 0.430 123 L N 1.353 122.596 121.223 0.034 0.000 2.043 123 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 123 L C 2.393 179.266 176.870 0.005 0.000 1.075 123 L CA 2.017 56.865 54.840 0.014 0.000 0.752 123 L CB -0.919 41.152 42.059 0.020 0.000 0.891 123 L HN 0.406 nan 8.230 nan 0.000 0.432 124 Q N -0.378 119.431 119.800 0.015 0.000 2.050 124 Q HA -0.210 4.128 4.340 -0.002 0.000 0.202 124 Q C 2.306 178.294 176.000 -0.020 0.000 0.980 124 Q CA 2.428 58.227 55.803 -0.008 0.000 0.840 124 Q CB -0.315 28.418 28.738 -0.010 0.000 0.898 124 Q HN 0.662 nan 8.270 nan 0.000 0.424 125 L N 0.588 121.806 121.223 -0.009 0.000 1.994 125 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 125 L C 2.531 179.390 176.870 -0.018 0.000 1.071 125 L CA 1.599 56.430 54.840 -0.016 0.000 0.745 125 L CB -0.495 41.560 42.059 -0.007 0.000 0.892 125 L HN 0.253 nan 8.230 nan 0.000 0.431 126 E N 0.106 120.297 120.200 -0.014 0.000 2.097 126 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 126 E C 2.260 178.847 176.600 -0.022 0.000 1.000 126 E CA 1.425 57.815 56.400 -0.017 0.000 0.804 126 E CB -0.121 29.570 29.700 -0.015 0.000 0.740 126 E HN 0.505 nan 8.360 nan 0.000 0.454 127 I N 0.310 120.864 120.570 -0.027 0.000 2.353 127 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 127 I C 2.458 178.559 176.117 -0.027 0.000 1.119 127 I CA 0.866 62.144 61.300 -0.036 0.000 1.417 127 I CB -0.349 37.624 38.000 -0.045 0.000 1.078 127 I HN 0.147 nan 8.210 nan 0.000 0.421 128 G N 0.338 109.121 108.800 -0.029 0.000 2.471 128 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.219 128 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.219 128 G C 1.574 176.465 174.900 -0.015 0.000 1.125 128 G CA 0.707 45.790 45.100 -0.029 0.000 0.775 128 G HN 0.506 nan 8.290 nan 0.000 0.548 129 G N -0.093 108.698 108.800 -0.014 0.000 2.813 129 G HA2 0.266 4.225 3.960 -0.002 0.000 0.209 129 G HA3 0.266 4.225 3.960 -0.002 0.000 0.209 129 G C 0.589 175.489 174.900 -0.000 0.000 1.150 129 G CA -0.425 44.671 45.100 -0.007 0.000 0.785 129 G HN 0.360 nan 8.290 nan 0.000 0.535 130 L N 1.040 122.263 121.223 0.000 0.000 2.349 130 L HA 0.362 4.701 4.340 -0.002 0.000 0.275 130 L C 0.825 177.709 176.870 0.024 0.000 1.115 130 L CA -1.076 53.767 54.840 0.006 0.000 0.820 130 L CB 1.050 43.105 42.059 -0.007 0.000 1.135 130 L HN 0.111 nan 8.230 nan 0.000 0.445 131 R N 2.172 122.689 120.500 0.027 0.000 2.489 131 R HA 0.391 4.730 4.340 -0.002 0.000 0.287 131 R C 0.762 177.100 176.300 0.064 0.000 1.053 131 R CA 0.894 57.018 56.100 0.040 0.000 1.036 131 R CB 0.529 30.848 30.300 0.032 0.000 0.966 131 R HN 0.816 nan 8.270 nan 0.000 0.432 132 G N 2.001 110.852 108.800 0.085 0.000 2.284 132 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 132 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 132 G C -0.443 174.563 174.900 0.177 0.000 1.009 132 G CA -0.088 45.094 45.100 0.136 0.000 0.625 132 G HN 0.603 nan 8.290 nan 0.000 0.501 133 V N 2.187 122.183 119.914 0.137 0.000 2.405 133 V HA 0.351 4.469 4.120 -0.002 0.000 0.264 133 V C 1.225 177.399 176.094 0.134 0.000 1.048 133 V CA 0.720 63.113 62.300 0.155 0.000 0.966 133 V CB 1.229 33.103 31.823 0.085 0.000 1.015 133 V HN 0.417 nan 8.190 nan 0.000 0.477 134 K N 3.997 124.502 120.400 0.175 0.000 2.361 134 K HA 0.284 4.603 4.320 -0.002 0.000 0.194 134 K C -0.205 176.541 176.600 0.244 0.000 1.032 134 K CA 0.451 56.837 56.287 0.165 0.000 1.048 134 K CB 0.589 33.177 32.500 0.146 0.000 0.842 134 K HN 0.520 nan 8.250 nan 0.000 0.526 135 F N 0.299 120.280 119.950 0.051 0.000 2.639 135 F HA 0.424 4.952 4.527 0.001 0.000 0.320 135 F C -2.087 173.736 175.800 0.038 0.000 1.128 135 F CA -0.783 57.238 58.000 0.035 0.000 1.037 135 F CB 1.680 40.697 39.000 0.027 0.000 1.288 135 F HN -0.196 nan 8.300 nan 0.000 0.463 136 A N 4.260 126.823 122.820 -0.430 0.000 2.611 136 A HA 0.645 4.964 4.320 -0.002 0.000 0.282 136 A C -1.712 175.626 177.584 -0.409 0.000 1.114 136 A CA -0.642 51.243 52.037 -0.253 0.000 0.800 136 A CB 1.405 20.343 19.000 -0.104 0.000 1.325 136 A HN 0.478 nan 8.150 nan 0.000 0.411 137 K N 1.754 121.947 120.400 -0.345 0.000 2.443 137 K HA 0.684 5.002 4.320 -0.002 0.000 0.252 137 K C -1.524 175.016 176.600 -0.101 0.000 0.933 137 K CA -0.572 55.548 56.287 -0.279 0.000 0.792 137 K CB 1.785 34.067 32.500 -0.363 0.000 1.185 137 K HN 0.977 nan 8.250 nan 0.000 0.425 138 L N 2.397 123.555 121.223 -0.109 0.000 2.307 138 L HA 0.567 4.906 4.340 -0.002 0.000 0.282 138 L C -0.122 176.674 176.870 -0.123 0.000 1.051 138 L CA 0.491 55.271 54.840 -0.100 0.000 0.804 138 L CB 1.913 43.896 42.059 -0.126 0.000 1.197 138 L HN 0.777 nan 8.230 nan 0.000 0.431 139 T N 4.939 119.429 114.554 -0.106 0.000 2.756 139 T HA 0.402 4.751 4.350 -0.002 0.000 0.290 139 T C -0.335 174.246 174.700 -0.199 0.000 0.985 139 T CA -0.602 61.426 62.100 -0.120 0.000 0.955 139 T CB 0.431 69.270 68.868 -0.049 0.000 0.930 139 T HN 0.461 nan 8.240 nan 0.000 0.451 140 K N 1.942 122.133 120.400 -0.348 0.000 2.118 140 K HA 0.789 5.108 4.320 -0.002 0.000 0.267 140 K C -0.372 176.113 176.600 -0.192 0.000 0.991 140 K CA -0.770 55.172 56.287 -0.575 0.000 0.916 140 K CB 1.521 33.241 32.500 -1.299 0.000 1.041 140 K HN 0.598 nan 8.250 nan 0.000 0.455 141 A N 1.281 124.164 122.820 0.105 0.000 2.401 141 A HA 0.653 4.972 4.320 -0.002 0.000 0.310 141 A C -0.961 176.873 177.584 0.416 0.000 1.075 141 A CA -0.695 51.475 52.037 0.222 0.000 0.746 141 A CB 1.646 20.809 19.000 0.272 0.000 1.277 141 A HN 0.535 nan 8.150 nan 0.000 0.425 142 S N -0.096 115.660 115.700 0.092 0.000 2.536 142 S HA 0.439 4.907 4.470 -0.002 0.000 0.298 142 S C 1.309 175.549 174.600 -0.600 0.000 1.083 142 S CA 0.063 58.205 58.200 -0.097 0.000 0.995 142 S CB 1.842 64.937 63.200 -0.176 0.000 1.058 142 S HN 1.246 nan 8.310 nan 0.000 0.488 143 S N 1.872 117.233 115.700 -0.566 0.000 2.419 143 S HA -0.180 4.289 4.470 -0.002 0.000 0.233 143 S C 1.721 175.866 174.600 -0.758 0.000 1.016 143 S CA 1.439 59.029 58.200 -1.016 0.000 0.974 143 S CB -0.895 62.065 63.200 -0.400 0.000 0.786 143 S HN 0.825 nan 8.310 nan 0.000 0.492 144 F N 2.319 122.076 119.950 -0.323 0.000 2.307 144 F HA 0.128 4.654 4.527 -0.002 0.000 0.301 144 F C 1.777 177.479 175.800 -0.163 0.000 1.076 144 F CA 0.953 58.839 58.000 -0.190 0.000 1.383 144 F CB -0.906 38.037 39.000 -0.097 0.000 1.055 144 F HN 0.205 nan 8.300 nan 0.000 0.526 145 E N -0.392 119.342 120.200 -0.776 0.000 2.358 145 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 145 E C 0.815 177.372 176.600 -0.072 0.000 1.010 145 E CA 1.349 57.530 56.400 -0.364 0.000 0.856 145 E CB -0.245 29.244 29.700 -0.352 0.000 0.795 145 E HN 0.848 nan 8.360 nan 0.000 0.504 146 Y N -2.641 117.618 120.300 -0.069 0.000 2.563 146 Y HA 0.364 4.913 4.550 -0.002 0.000 0.273 146 Y C 0.324 176.224 175.900 -0.001 0.000 1.034 146 Y CA -0.847 57.238 58.100 -0.025 0.000 1.217 146 Y CB -0.511 37.929 38.460 -0.033 0.000 1.380 146 Y HN -0.233 nan 8.280 nan 0.000 0.568 147 N N 0.000 118.674 118.700 -0.043 0.000 1.763 147 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 147 N CA 0.000 53.069 53.050 0.031 0.000 0.885 147 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667