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 1wc9_1_A DATA FIRST_RESID 12 DATA SEQUENCE KKMSSELFTL TYGALVTQLC KDYENDEDVN KQLDRMGYNI GVRLIEDFLA DATA SEQUENCE RSNVGRCHDF RETADVIAKV AFKMYLGITP SITNWSPAGD EFSLILENNP DATA SEQUENCE LVDFVELPDN HSALIYSNLL CGVLRGALEM VQMAVEAKFV QDTLKGDGVT DATA SEQUENCE EIRMRFIRRI E 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.604 176.600 0.007 0.000 0.988 12 K CA 0.000 56.289 56.287 0.004 0.000 0.838 12 K CB 0.000 32.504 32.500 0.006 0.000 1.064 13 K N 1.527 121.932 120.400 0.008 0.000 2.336 13 K HA 0.545 4.866 4.320 0.002 0.000 0.262 13 K C 0.626 177.239 176.600 0.021 0.000 0.992 13 K CA 0.039 56.334 56.287 0.013 0.000 0.927 13 K CB 0.274 32.782 32.500 0.012 0.000 0.956 13 K HN 0.923 nan 8.250 nan 0.000 0.495 14 M N -2.119 117.499 119.600 0.030 0.000 2.569 14 M HA 0.364 4.845 4.480 0.002 0.000 0.279 14 M C -0.510 175.829 176.300 0.065 0.000 1.253 14 M CA -0.846 54.480 55.300 0.043 0.000 0.867 14 M CB 1.854 34.477 32.600 0.040 0.000 1.727 14 M HN 0.151 nan 8.290 nan 0.000 0.467 15 S N 0.953 116.699 115.700 0.077 0.000 2.596 15 S HA 0.193 4.664 4.470 0.002 0.000 0.260 15 S C 1.073 175.760 174.600 0.146 0.000 1.336 15 S CA -0.013 58.249 58.200 0.103 0.000 0.993 15 S CB 1.084 64.344 63.200 0.099 0.000 0.923 15 S HN 0.852 nan 8.310 nan 0.000 0.567 16 S N 0.235 116.046 115.700 0.185 0.000 2.503 16 S HA 0.036 4.507 4.470 0.002 0.000 0.217 16 S C 1.164 175.927 174.600 0.271 0.000 0.999 16 S CA 0.170 58.531 58.200 0.269 0.000 0.914 16 S CB -0.307 63.055 63.200 0.270 0.000 0.782 16 S HN 0.569 nan 8.310 nan 0.000 0.520 17 E N 1.910 122.248 120.200 0.230 0.000 2.086 17 E HA -0.125 4.226 4.350 0.002 0.000 0.200 17 E C 1.838 178.483 176.600 0.076 0.000 1.012 17 E CA 1.264 57.776 56.400 0.186 0.000 0.812 17 E CB -0.592 29.186 29.700 0.130 0.000 0.743 17 E HN 0.463 nan 8.360 nan 0.000 0.453 18 L N -0.100 121.182 121.223 0.098 0.000 2.093 18 L HA -0.068 4.273 4.340 0.002 0.000 0.208 18 L C 2.010 178.981 176.870 0.168 0.000 1.085 18 L CA 1.475 56.366 54.840 0.085 0.000 0.755 18 L CB -0.596 41.513 42.059 0.083 0.000 0.904 18 L HN 0.154 nan 8.230 nan 0.000 0.435 19 F N 0.531 120.519 119.950 0.064 0.000 2.102 19 F HA -0.214 4.314 4.527 0.001 0.000 0.298 19 F C 2.608 178.485 175.800 0.129 0.000 1.105 19 F CA 2.159 60.209 58.000 0.083 0.000 1.239 19 F CB -1.222 37.821 39.000 0.072 0.000 0.991 19 F HN 0.328 nan 8.300 nan 0.000 0.474 20 T N -0.583 113.913 114.554 -0.097 0.000 2.746 20 T HA -0.218 4.133 4.350 0.002 0.000 0.267 20 T C 2.237 176.954 174.700 0.028 0.000 1.039 20 T CA 1.858 63.887 62.100 -0.119 0.000 1.142 20 T CB -1.130 67.811 68.868 0.122 0.000 0.866 20 T HN 0.411 nan 8.240 nan 0.000 0.444 21 L N 0.816 122.044 121.223 0.009 0.000 2.141 21 L HA -0.043 4.298 4.340 0.002 0.000 0.209 21 L C 3.142 180.020 176.870 0.012 0.000 1.094 21 L CA 1.418 56.245 54.840 -0.022 0.000 0.763 21 L CB -1.021 40.966 42.059 -0.120 0.000 0.908 21 L HN 0.343 nan 8.230 nan 0.000 0.437 22 T N -1.383 113.198 114.554 0.046 0.000 2.777 22 T HA -0.230 4.121 4.350 0.002 0.000 0.266 22 T C 1.712 176.449 174.700 0.062 0.000 1.040 22 T CA 1.181 63.323 62.100 0.070 0.000 1.141 22 T CB -0.326 68.628 68.868 0.143 0.000 0.868 22 T HN 0.283 nan 8.240 nan 0.000 0.444 23 Y N 2.067 122.311 120.300 -0.093 0.000 2.224 23 Y HA -0.021 4.530 4.550 0.001 0.000 0.289 23 Y C 2.411 178.246 175.900 -0.107 0.000 1.146 23 Y CA 0.998 59.014 58.100 -0.141 0.000 1.182 23 Y CB -0.815 37.458 38.460 -0.311 0.000 0.983 23 Y HN 0.177 nan 8.280 nan 0.000 0.524 24 G N -0.293 108.482 108.800 -0.041 0.000 2.418 24 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 24 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 24 G C 1.857 176.693 174.900 -0.106 0.000 1.158 24 G CA 0.933 46.018 45.100 -0.024 0.000 0.771 24 G HN 0.577 nan 8.290 nan 0.000 0.545 25 A N 0.364 123.139 122.820 -0.075 0.000 1.933 25 A HA 0.051 4.372 4.320 0.002 0.000 0.218 25 A C 2.336 179.855 177.584 -0.109 0.000 1.175 25 A CA 1.702 53.699 52.037 -0.068 0.000 0.628 25 A CB -0.386 18.594 19.000 -0.033 0.000 0.814 25 A HN 0.457 nan 8.150 nan 0.000 0.444 26 L N -0.003 121.119 121.223 -0.169 0.000 2.017 26 L HA -0.100 4.241 4.340 0.002 0.000 0.208 26 L C 2.375 179.086 176.870 -0.265 0.000 1.073 26 L CA 2.056 56.778 54.840 -0.197 0.000 0.745 26 L CB -0.689 41.236 42.059 -0.224 0.000 0.894 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 V N -0.529 119.114 119.914 -0.452 0.000 2.332 27 V HA -0.312 3.809 4.120 0.002 0.000 0.248 27 V C 2.496 178.470 176.094 -0.200 0.000 1.055 27 V CA 2.240 64.288 62.300 -0.420 0.000 1.038 27 V CB -1.240 30.188 31.823 -0.657 0.000 0.651 27 V HN 0.560 nan 8.190 nan 0.000 0.450 28 T N -0.676 113.792 114.554 -0.142 0.000 2.720 28 T HA -0.296 4.055 4.350 0.002 0.000 0.268 28 T C 1.962 176.636 174.700 -0.043 0.000 1.037 28 T CA 1.998 64.058 62.100 -0.067 0.000 1.144 28 T CB -0.259 68.583 68.868 -0.043 0.000 0.864 28 T HN 0.450 nan 8.240 nan 0.000 0.444 29 Q N 0.801 120.570 119.800 -0.052 0.000 2.084 29 Q HA 0.027 4.368 4.340 0.002 0.000 0.202 29 Q C 2.086 178.087 176.000 0.001 0.000 0.978 29 Q CA 1.435 57.221 55.803 -0.027 0.000 0.844 29 Q CB -0.653 28.066 28.738 -0.031 0.000 0.898 29 Q HN 0.521 nan 8.270 nan 0.000 0.426 30 L N -0.850 120.378 121.223 0.009 0.000 2.083 30 L HA -0.214 4.127 4.340 0.002 0.000 0.209 30 L C 2.470 179.436 176.870 0.160 0.000 1.083 30 L CA 0.889 55.800 54.840 0.117 0.000 0.752 30 L CB -0.482 41.611 42.059 0.057 0.000 0.899 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 C N -0.281 119.058 119.300 0.065 0.000 2.422 31 C HA -0.170 4.292 4.460 0.002 0.000 0.279 31 C C 2.883 177.926 174.990 0.088 0.000 1.305 31 C CA 0.860 59.933 59.018 0.092 0.000 1.757 31 C CB -0.654 27.121 27.740 0.059 0.000 1.962 31 C HN 0.456 nan 8.230 nan 0.000 0.499 32 K N 0.745 121.171 120.400 0.044 0.000 2.062 32 K HA -0.132 4.189 4.320 0.002 0.000 0.205 32 K C 1.386 177.972 176.600 -0.023 0.000 1.051 32 K CA 1.572 57.867 56.287 0.013 0.000 0.941 32 K CB -0.175 32.322 32.500 -0.005 0.000 0.719 32 K HN 0.362 nan 8.250 nan 0.000 0.440 33 D N -0.530 119.840 120.400 -0.050 0.000 2.178 33 D HA -0.129 4.512 4.640 0.002 0.000 0.202 33 D C 1.173 177.235 176.300 -0.396 0.000 0.974 33 D CA 1.282 55.142 54.000 -0.234 0.000 0.841 33 D CB 0.075 40.684 40.800 -0.318 0.000 0.953 33 D HN 0.365 nan 8.370 nan 0.000 0.478 34 Y N -0.130 120.167 120.300 -0.004 0.000 2.526 34 Y HA 0.176 4.726 4.550 -0.000 0.000 0.265 34 Y C 0.380 176.284 175.900 0.006 0.000 1.092 34 Y CA -0.219 57.881 58.100 -0.000 0.000 1.277 34 Y CB 0.427 38.886 38.460 -0.002 0.000 1.228 34 Y HN -0.220 nan 8.280 nan 0.000 0.507 35 E N 1.245 121.536 120.200 0.151 0.000 2.328 35 E HA -0.307 4.044 4.350 0.002 0.000 0.233 35 E C -0.725 175.932 176.600 0.094 0.000 1.219 35 E CA 0.707 57.166 56.400 0.099 0.000 0.717 35 E CB -1.618 28.113 29.700 0.051 0.000 1.210 35 E HN 0.458 nan 8.360 nan 0.000 0.381 36 N N -0.325 118.448 118.700 0.122 0.000 2.697 36 N HA 0.075 4.816 4.740 0.002 0.000 0.271 36 N C -0.203 175.346 175.510 0.065 0.000 1.149 36 N CA -0.385 52.713 53.050 0.079 0.000 0.939 36 N CB 1.219 39.751 38.487 0.075 0.000 1.534 36 N HN -0.147 nan 8.380 nan 0.000 0.556 37 D N 1.658 122.101 120.400 0.072 0.000 2.149 37 D HA -0.183 4.458 4.640 0.002 0.000 0.194 37 D C 0.939 177.244 176.300 0.008 0.000 1.001 37 D CA 1.597 55.642 54.000 0.074 0.000 0.849 37 D CB 0.301 41.168 40.800 0.112 0.000 0.939 37 D HN 0.664 nan 8.370 nan 0.000 0.449 38 E N 0.579 120.775 120.200 -0.005 0.000 2.110 38 E HA -0.129 4.222 4.350 0.002 0.000 0.193 38 E C 1.707 178.254 176.600 -0.088 0.000 0.988 38 E CA 0.913 57.294 56.400 -0.033 0.000 0.804 38 E CB -0.092 29.595 29.700 -0.022 0.000 0.745 38 E HN 0.301 nan 8.360 nan 0.000 0.458 39 D N -0.290 120.038 120.400 -0.119 0.000 2.117 39 D HA -0.116 4.525 4.640 0.002 0.000 0.197 39 D C 1.994 178.042 176.300 -0.420 0.000 0.987 39 D CA 0.958 54.779 54.000 -0.299 0.000 0.829 39 D CB -0.075 40.532 40.800 -0.323 0.000 0.961 39 D HN 0.053 nan 8.370 nan 0.000 0.460 40 V N 2.040 121.802 119.914 -0.253 0.000 2.295 40 V HA -0.243 3.878 4.120 0.002 0.000 0.246 40 V C 2.095 178.095 176.094 -0.157 0.000 1.049 40 V CA 1.447 63.630 62.300 -0.196 0.000 1.024 40 V CB -0.523 31.253 31.823 -0.078 0.000 0.648 40 V HN 0.129 nan 8.190 nan 0.000 0.447 41 N N 0.485 119.120 118.700 -0.108 0.000 2.069 41 N HA -0.181 4.560 4.740 0.002 0.000 0.191 41 N C 1.802 177.270 175.510 -0.070 0.000 1.031 41 N CA 1.523 54.533 53.050 -0.068 0.000 0.852 41 N CB -0.348 38.117 38.487 -0.036 0.000 1.018 41 N HN 0.540 nan 8.380 nan 0.000 0.423 42 K N 0.523 120.857 120.400 -0.110 0.000 2.026 42 K HA -0.070 4.251 4.320 0.002 0.000 0.208 42 K C 1.994 178.528 176.600 -0.109 0.000 1.048 42 K CA 0.928 57.151 56.287 -0.105 0.000 0.929 42 K CB -0.028 32.393 32.500 -0.133 0.000 0.713 42 K HN 0.144 nan 8.250 nan 0.000 0.439 43 Q N 0.860 120.552 119.800 -0.181 0.000 2.084 43 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 43 Q C 2.264 178.235 176.000 -0.047 0.000 0.978 43 Q CA 1.239 56.963 55.803 -0.130 0.000 0.844 43 Q CB -0.322 28.296 28.738 -0.201 0.000 0.898 43 Q HN 0.358 nan 8.270 nan 0.000 0.426 44 L N 0.527 121.719 121.223 -0.051 0.000 2.046 44 L HA -0.231 4.110 4.340 0.002 0.000 0.208 44 L C 2.174 179.077 176.870 0.055 0.000 1.077 44 L CA 1.648 56.492 54.840 0.007 0.000 0.747 44 L CB -0.439 41.618 42.059 -0.005 0.000 0.896 44 L HN 0.235 nan 8.230 nan 0.000 0.432 45 D N -0.212 120.213 120.400 0.042 0.000 2.117 45 D HA -0.229 4.412 4.640 0.002 0.000 0.198 45 D C 2.347 178.697 176.300 0.083 0.000 0.982 45 D CA 1.010 55.052 54.000 0.069 0.000 0.828 45 D CB 0.086 40.916 40.800 0.049 0.000 0.967 45 D HN 0.041 nan 8.370 nan 0.000 0.464 46 R N -0.428 120.099 120.500 0.046 0.000 2.073 46 R HA -0.129 4.212 4.340 0.002 0.000 0.234 46 R C 2.314 178.687 176.300 0.121 0.000 1.134 46 R CA 1.459 57.596 56.100 0.062 0.000 0.952 46 R CB -0.173 30.135 30.300 0.013 0.000 0.850 46 R HN 0.284 nan 8.270 nan 0.000 0.433 47 M N -0.544 119.108 119.600 0.087 0.000 2.117 47 M HA -0.088 4.393 4.480 0.002 0.000 0.262 47 M C 2.312 178.669 176.300 0.095 0.000 1.065 47 M CA 1.828 57.182 55.300 0.089 0.000 1.114 47 M CB -0.407 32.238 32.600 0.074 0.000 1.361 47 M HN 0.406 nan 8.290 nan 0.000 0.408 48 G N -0.722 108.140 108.800 0.103 0.000 2.418 48 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 48 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 48 G C 1.346 176.291 174.900 0.074 0.000 1.158 48 G CA 0.793 45.942 45.100 0.081 0.000 0.771 48 G HN 0.466 nan 8.290 nan 0.000 0.545 49 Y N 2.211 122.516 120.300 0.007 0.000 2.097 49 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 49 Y C 2.699 178.598 175.900 -0.002 0.000 1.152 49 Y CA 2.188 60.289 58.100 0.002 0.000 1.136 49 Y CB -0.237 38.225 38.460 0.004 0.000 0.975 49 Y HN 0.145 nan 8.280 nan 0.000 0.498 50 N N 0.598 119.359 118.700 0.101 0.000 2.166 50 N HA -0.197 4.544 4.740 0.002 0.000 0.186 50 N C 1.950 177.412 175.510 -0.081 0.000 1.019 50 N CA 1.905 54.959 53.050 0.006 0.000 0.856 50 N CB -0.436 38.104 38.487 0.088 0.000 0.993 50 N HN 0.483 nan 8.380 nan 0.000 0.426 51 I N 0.538 121.073 120.570 -0.058 0.000 2.252 51 I HA -0.146 4.025 4.170 0.002 0.000 0.245 51 I C 2.406 178.436 176.117 -0.144 0.000 1.102 51 I CA 1.152 62.402 61.300 -0.084 0.000 1.385 51 I CB -0.548 37.418 38.000 -0.057 0.000 1.064 51 I HN 0.136 nan 8.210 nan 0.000 0.414 52 G N 0.368 109.065 108.800 -0.173 0.000 2.418 52 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 52 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 52 G C 1.694 176.468 174.900 -0.210 0.000 1.158 52 G CA 0.720 45.702 45.100 -0.197 0.000 0.771 52 G HN 0.243 nan 8.290 nan 0.000 0.545 53 V N 0.627 120.366 119.914 -0.292 0.000 2.594 53 V HA -0.129 3.992 4.120 0.002 0.000 0.253 53 V C 2.909 178.928 176.094 -0.125 0.000 1.069 53 V CA 1.645 63.802 62.300 -0.239 0.000 1.082 53 V CB -0.351 31.289 31.823 -0.305 0.000 0.680 53 V HN 0.289 nan 8.190 nan 0.000 0.469 54 R N -0.919 119.512 120.500 -0.115 0.000 2.090 54 R HA 0.119 4.460 4.340 0.002 0.000 0.219 54 R C 2.121 178.377 176.300 -0.073 0.000 1.100 54 R CA 0.652 56.707 56.100 -0.075 0.000 0.991 54 R CB -0.848 29.411 30.300 -0.069 0.000 0.893 54 R HN 0.392 nan 8.270 nan 0.000 0.443 55 L N 1.662 122.814 121.223 -0.119 0.000 2.079 55 L HA -0.134 4.207 4.340 0.002 0.000 0.210 55 L C 2.183 179.034 176.870 -0.032 0.000 1.081 55 L CA 1.236 55.983 54.840 -0.155 0.000 0.752 55 L CB -0.543 41.334 42.059 -0.304 0.000 0.896 55 L HN 0.050 nan 8.230 nan 0.000 0.433 56 I N 0.275 120.839 120.570 -0.010 0.000 2.264 56 I HA -0.313 3.858 4.170 0.002 0.000 0.248 56 I C 2.497 178.695 176.117 0.134 0.000 1.111 56 I CA 1.998 63.351 61.300 0.087 0.000 1.382 56 I CB -0.505 37.520 38.000 0.042 0.000 1.060 56 I HN 0.655 nan 8.210 nan 0.000 0.418 57 E N -0.327 119.913 120.200 0.067 0.000 2.077 57 E HA -0.309 4.042 4.350 0.002 0.000 0.193 57 E C 1.860 178.505 176.600 0.076 0.000 0.989 57 E CA 1.728 58.164 56.400 0.061 0.000 0.800 57 E CB -0.752 28.965 29.700 0.027 0.000 0.746 57 E HN 0.646 nan 8.360 nan 0.000 0.452 58 D N -0.216 120.239 120.400 0.092 0.000 2.117 58 D HA -0.198 4.443 4.640 0.002 0.000 0.198 58 D C 1.715 178.118 176.300 0.173 0.000 0.982 58 D CA 1.172 55.242 54.000 0.116 0.000 0.828 58 D CB -0.228 40.647 40.800 0.126 0.000 0.967 58 D HN 0.263 nan 8.370 nan 0.000 0.464 59 F N 0.747 120.786 119.950 0.147 0.000 2.102 59 F HA -0.061 4.467 4.527 0.001 0.000 0.298 59 F C 1.910 177.751 175.800 0.068 0.000 1.105 59 F CA 1.266 59.360 58.000 0.157 0.000 1.239 59 F CB -0.279 38.843 39.000 0.204 0.000 0.991 59 F HN -0.001 nan 8.300 nan 0.000 0.474 60 L N -0.240 121.035 121.223 0.086 0.000 2.131 60 L HA -0.204 4.137 4.340 0.002 0.000 0.210 60 L C 2.692 179.503 176.870 -0.099 0.000 1.092 60 L CA 1.113 55.943 54.840 -0.018 0.000 0.759 60 L CB -1.141 40.966 42.059 0.079 0.000 0.903 60 L HN 0.246 nan 8.230 nan 0.000 0.435 61 A N 0.099 122.882 122.820 -0.062 0.000 2.014 61 A HA -0.113 4.208 4.320 0.002 0.000 0.218 61 A C 2.151 179.669 177.584 -0.110 0.000 1.163 61 A CA 1.070 53.069 52.037 -0.063 0.000 0.652 61 A CB -0.270 18.715 19.000 -0.024 0.000 0.808 61 A HN 0.378 nan 8.150 nan 0.000 0.449 62 R N -0.106 120.287 120.500 -0.178 0.000 2.427 62 R HA 0.171 4.512 4.340 0.002 0.000 0.262 62 R C 0.047 176.145 176.300 -0.337 0.000 0.943 62 R CA 0.552 56.524 56.100 -0.214 0.000 1.081 62 R CB 0.274 30.467 30.300 -0.177 0.000 1.166 62 R HN 0.568 nan 8.270 nan 0.000 0.534 63 S N -0.994 114.461 115.700 -0.410 0.000 2.709 63 S HA 0.376 4.847 4.470 0.002 0.000 0.302 63 S C 0.009 174.475 174.600 -0.223 0.000 1.127 63 S CA -1.038 56.906 58.200 -0.425 0.000 0.905 63 S CB 1.521 64.226 63.200 -0.825 0.000 1.151 63 S HN -0.019 nan 8.310 nan 0.000 0.510 64 N N 0.738 119.346 118.700 -0.154 0.000 2.275 64 N HA 0.134 4.875 4.740 0.002 0.000 0.236 64 N C 1.385 176.864 175.510 -0.052 0.000 1.154 64 N CA 0.368 53.367 53.050 -0.086 0.000 0.866 64 N CB 0.867 39.314 38.487 -0.067 0.000 1.093 64 N HN 0.587 nan 8.380 nan 0.000 0.515 65 V N -2.161 117.729 119.914 -0.039 0.000 2.871 65 V HA 0.242 4.363 4.120 0.002 0.000 0.256 65 V C 1.396 177.483 176.094 -0.012 0.000 1.082 65 V CA 0.855 63.156 62.300 0.002 0.000 1.105 65 V CB -1.071 30.796 31.823 0.073 0.000 0.713 65 V HN 0.270 nan 8.190 nan 0.000 0.473 66 G N 1.329 110.118 108.800 -0.018 0.000 2.574 66 G HA2 -0.328 3.633 3.960 0.002 0.000 0.282 66 G HA3 -0.328 3.633 3.960 0.002 0.000 0.282 66 G C 0.009 174.899 174.900 -0.017 0.000 1.257 66 G CA 0.425 45.514 45.100 -0.019 0.000 0.956 66 G HN 0.749 nan 8.290 nan 0.000 0.560 67 R N 0.776 121.255 120.500 -0.036 0.000 2.296 67 R HA 0.478 4.819 4.340 0.002 0.000 0.327 67 R C 0.443 176.596 176.300 -0.244 0.000 1.137 67 R CA 0.189 56.248 56.100 -0.068 0.000 1.020 67 R CB -0.279 30.018 30.300 -0.006 0.000 1.110 67 R HN 0.810 nan 8.270 nan 0.000 0.499 68 C N -0.242 118.867 119.300 -0.320 0.000 2.973 68 C HA 0.617 5.078 4.460 0.002 0.000 0.329 68 C C 0.552 175.149 174.990 -0.655 0.000 1.327 68 C CA -0.898 57.813 59.018 -0.512 0.000 1.632 68 C CB 1.884 29.515 27.740 -0.181 0.000 2.098 68 C HN 0.836 nan 8.230 nan 0.000 0.469 69 H N -1.688 117.425 119.070 0.072 0.000 3.394 69 H HA 0.232 4.789 4.556 0.002 0.000 0.256 69 H C -1.097 174.272 175.328 0.068 0.000 1.180 69 H CA -0.165 55.939 56.048 0.093 0.000 1.064 69 H CB -0.284 29.532 29.762 0.090 0.000 1.854 69 H HN 0.768 nan 8.280 nan 0.000 0.731 70 D N 0.806 121.263 120.400 0.096 0.000 2.343 70 D HA -0.001 4.640 4.640 0.002 0.000 0.255 70 D C 1.015 177.384 176.300 0.114 0.000 1.187 70 D CA -0.285 53.751 54.000 0.060 0.000 0.875 70 D CB 0.493 41.297 40.800 0.006 0.000 1.136 70 D HN -0.085 nan 8.370 nan 0.000 0.469 71 F N 4.075 123.966 119.950 -0.098 0.000 2.134 71 F HA -0.067 4.461 4.527 0.002 0.000 0.299 71 F C 2.216 178.080 175.800 0.107 0.000 1.097 71 F CA 1.351 59.352 58.000 0.003 0.000 1.264 71 F CB -0.076 38.873 39.000 -0.085 0.000 1.001 71 F HN 0.443 nan 8.300 nan 0.000 0.479 72 R N 0.250 120.748 120.500 -0.005 0.000 2.092 72 R HA -0.177 4.164 4.340 0.002 0.000 0.231 72 R C 2.360 178.574 176.300 -0.143 0.000 1.119 72 R CA 1.674 57.673 56.100 -0.168 0.000 0.970 72 R CB -0.469 29.597 30.300 -0.391 0.000 0.864 72 R HN 0.442 nan 8.270 nan 0.000 0.440 73 E N -0.662 119.484 120.200 -0.090 0.000 2.077 73 E HA -0.158 4.193 4.350 0.002 0.000 0.193 73 E C 1.317 177.887 176.600 -0.050 0.000 0.989 73 E CA 1.714 58.077 56.400 -0.062 0.000 0.800 73 E CB 0.072 29.752 29.700 -0.032 0.000 0.746 73 E HN 0.313 nan 8.360 nan 0.000 0.452 74 T N 0.651 115.184 114.554 -0.035 0.000 2.746 74 T HA -0.147 4.204 4.350 0.002 0.000 0.267 74 T C 1.833 176.469 174.700 -0.106 0.000 1.039 74 T CA 1.298 63.392 62.100 -0.009 0.000 1.142 74 T CB -0.298 68.628 68.868 0.098 0.000 0.866 74 T HN 0.346 nan 8.240 nan 0.000 0.444 75 A N 2.078 124.703 122.820 -0.324 0.000 1.883 75 A HA -0.180 4.141 4.320 0.002 0.000 0.217 75 A C 2.151 179.555 177.584 -0.299 0.000 1.186 75 A CA 1.809 53.481 52.037 -0.607 0.000 0.624 75 A CB -0.704 17.478 19.000 -1.363 0.000 0.822 75 A HN 0.368 nan 8.150 nan 0.000 0.444 76 D N -0.256 120.032 120.400 -0.187 0.000 2.123 76 D HA -0.113 4.528 4.640 0.002 0.000 0.196 76 D C 2.110 178.392 176.300 -0.031 0.000 0.992 76 D CA 1.594 55.539 54.000 -0.092 0.000 0.833 76 D CB -0.419 40.343 40.800 -0.064 0.000 0.954 76 D HN 0.234 nan 8.370 nan 0.000 0.455 77 V N 1.341 121.253 119.914 -0.003 0.000 2.358 77 V HA -0.199 3.922 4.120 0.002 0.000 0.246 77 V C 2.567 178.691 176.094 0.050 0.000 1.047 77 V CA 0.985 63.327 62.300 0.069 0.000 1.035 77 V CB -0.311 31.586 31.823 0.124 0.000 0.658 77 V HN 0.166 nan 8.190 nan 0.000 0.452 78 I N 0.438 121.017 120.570 0.016 0.000 2.127 78 I HA -0.268 3.903 4.170 0.002 0.000 0.241 78 I C 2.661 178.903 176.117 0.208 0.000 1.075 78 I CA 1.747 63.094 61.300 0.077 0.000 1.334 78 I CB -0.560 37.527 38.000 0.145 0.000 1.040 78 I HN 0.302 nan 8.210 nan 0.000 0.405 79 A N 0.702 123.571 122.820 0.082 0.000 1.872 79 A HA -0.165 4.156 4.320 0.002 0.000 0.214 79 A C 2.245 179.855 177.584 0.044 0.000 1.187 79 A CA 1.474 53.513 52.037 0.003 0.000 0.614 79 A CB -0.331 18.608 19.000 -0.100 0.000 0.826 79 A HN 0.345 nan 8.150 nan 0.000 0.442 80 K N -0.944 119.479 120.400 0.038 0.000 2.361 80 K HA 0.179 4.500 4.320 0.002 0.000 0.196 80 K C 1.258 177.901 176.600 0.072 0.000 1.039 80 K CA 0.881 57.193 56.287 0.042 0.000 1.001 80 K CB 0.349 32.859 32.500 0.017 0.000 0.795 80 K HN 0.348 nan 8.250 nan 0.000 0.495 81 V N -0.152 119.828 119.914 0.111 0.000 2.950 81 V HA 0.105 4.226 4.120 0.002 0.000 0.231 81 V C 1.985 178.169 176.094 0.151 0.000 1.205 81 V CA 1.009 63.399 62.300 0.149 0.000 1.239 81 V CB -0.113 31.866 31.823 0.260 0.000 1.050 81 V HN 0.159 nan 8.190 nan 0.000 0.498 82 A N -0.043 122.838 122.820 0.102 0.000 1.877 82 A HA -0.158 4.163 4.320 0.002 0.000 0.216 82 A C 2.027 179.614 177.584 0.006 0.000 1.186 82 A CA 1.912 53.908 52.037 -0.068 0.000 0.620 82 A CB -0.766 18.022 19.000 -0.354 0.000 0.822 82 A HN 0.424 nan 8.150 nan 0.000 0.443 83 F N 0.095 120.045 119.950 -0.001 0.000 2.171 83 F HA -0.121 4.407 4.527 0.002 0.000 0.300 83 F C 2.331 178.148 175.800 0.028 0.000 1.090 83 F CA 2.005 60.027 58.000 0.038 0.000 1.293 83 F CB -0.048 38.968 39.000 0.027 0.000 1.013 83 F HN 0.207 nan 8.300 nan 0.000 0.486 84 K N 0.196 120.703 120.400 0.177 0.000 2.057 84 K HA -0.221 4.100 4.320 0.002 0.000 0.206 84 K C 2.244 178.849 176.600 0.009 0.000 1.050 84 K CA 1.447 57.788 56.287 0.090 0.000 0.935 84 K CB -0.244 32.292 32.500 0.060 0.000 0.715 84 K HN 0.248 nan 8.250 nan 0.000 0.439 85 M N -0.334 119.211 119.600 -0.092 0.000 2.117 85 M HA -0.189 4.292 4.480 0.002 0.000 0.262 85 M C 1.038 177.174 176.300 -0.273 0.000 1.065 85 M CA 1.758 56.899 55.300 -0.266 0.000 1.114 85 M CB 0.018 32.313 32.600 -0.509 0.000 1.361 85 M HN 0.230 nan 8.290 nan 0.000 0.408 86 Y N -1.212 119.080 120.300 -0.012 0.000 2.481 86 Y HA 0.192 4.744 4.550 0.003 0.000 0.258 86 Y C 1.399 177.250 175.900 -0.083 0.000 1.103 86 Y CA -0.116 57.932 58.100 -0.087 0.000 1.287 86 Y CB 0.619 38.992 38.460 -0.146 0.000 1.108 86 Y HN 0.170 nan 8.280 nan 0.000 0.529 87 L N -1.670 119.626 121.223 0.122 0.000 3.217 87 L HA 0.365 4.706 4.340 0.002 0.000 0.288 87 L C 1.353 178.324 176.870 0.168 0.000 1.202 87 L CA 0.426 55.366 54.840 0.168 0.000 1.027 87 L CB 0.959 43.133 42.059 0.192 0.000 1.427 87 L HN 0.258 nan 8.230 nan 0.000 0.600 88 G N 2.115 110.990 108.800 0.124 0.000 2.155 88 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 88 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 88 G C 0.210 175.177 174.900 0.112 0.000 0.983 88 G CA 0.793 45.956 45.100 0.104 0.000 0.676 88 G HN 0.472 nan 8.290 nan 0.000 0.528 89 I N -3.573 117.090 120.570 0.155 0.000 2.892 89 I HA 0.841 5.012 4.170 0.002 0.000 0.306 89 I C -0.407 175.790 176.117 0.134 0.000 1.078 89 I CA -1.190 60.192 61.300 0.136 0.000 1.032 89 I CB 2.424 40.514 38.000 0.149 0.000 1.229 89 I HN -0.108 nan 8.210 nan 0.000 0.435 90 T N 4.361 118.948 114.554 0.055 0.000 2.977 90 T HA 0.427 4.778 4.350 0.002 0.000 0.346 90 T C -2.342 172.317 174.700 -0.067 0.000 1.140 90 T CA -0.876 61.231 62.100 0.010 0.000 1.040 90 T CB 0.614 69.489 68.868 0.012 0.000 1.046 90 T HN 0.542 nan 8.240 nan 0.000 0.494 91 P HA 0.283 nan 4.420 nan 0.000 0.274 91 P C -0.191 177.011 177.300 -0.163 0.000 1.237 91 P CA -0.465 62.495 63.100 -0.233 0.000 0.793 91 P CB 0.754 32.159 31.700 -0.491 0.000 0.977 92 S N 0.655 116.282 115.700 -0.122 0.000 2.616 92 S HA 0.521 4.992 4.470 0.002 0.000 0.277 92 S C 0.225 174.772 174.600 -0.089 0.000 1.234 92 S CA -0.862 57.288 58.200 -0.083 0.000 1.028 92 S CB 0.437 63.606 63.200 -0.051 0.000 0.988 92 S HN 0.327 nan 8.310 nan 0.000 0.522 93 I N 2.692 123.222 120.570 -0.067 0.000 2.312 93 I HA 0.415 4.586 4.170 0.002 0.000 0.290 93 I C 0.557 176.644 176.117 -0.049 0.000 1.008 93 I CA -0.148 61.103 61.300 -0.082 0.000 1.226 93 I CB 1.318 39.250 38.000 -0.113 0.000 1.371 93 I HN 0.979 nan 8.210 nan 0.000 0.468 94 T N 1.221 115.720 114.554 -0.093 0.000 2.804 94 T HA 0.339 4.690 4.350 0.002 0.000 0.290 94 T C 0.092 174.725 174.700 -0.111 0.000 1.099 94 T CA -0.957 61.111 62.100 -0.054 0.000 1.011 94 T CB 1.494 70.346 68.868 -0.027 0.000 1.291 94 T HN 0.731 nan 8.240 nan 0.000 0.523 95 N N 0.174 118.871 118.700 -0.006 0.000 2.669 95 N HA -0.153 4.588 4.740 0.002 0.000 0.266 95 N C -1.240 174.292 175.510 0.036 0.000 1.024 95 N CA -0.081 52.982 53.050 0.022 0.000 0.766 95 N CB -0.723 37.757 38.487 -0.011 0.000 0.898 95 N HN 0.592 nan 8.380 nan 0.000 0.548 96 W N 1.411 122.766 121.300 0.092 0.000 2.253 96 W HA 0.142 4.803 4.660 0.001 0.000 0.322 96 W C 1.221 177.802 176.519 0.104 0.000 1.342 96 W CA -0.165 57.253 57.345 0.123 0.000 1.218 96 W CB 0.609 30.119 29.460 0.083 0.000 1.205 96 W HN 0.215 nan 8.180 nan 0.000 0.551 97 S N 3.421 119.358 115.700 0.394 0.000 2.584 97 S HA 0.167 4.638 4.470 0.002 0.000 0.270 97 S C -1.616 173.130 174.600 0.244 0.000 1.346 97 S CA -0.983 57.373 58.200 0.259 0.000 1.018 97 S CB 1.049 64.383 63.200 0.224 0.000 0.899 97 S HN 0.327 nan 8.310 nan 0.000 0.542 98 P HA -0.090 nan 4.420 nan 0.000 0.216 98 P C 1.473 178.840 177.300 0.112 0.000 1.153 98 P CA 1.971 65.140 63.100 0.115 0.000 0.858 98 P CB -0.236 31.514 31.700 0.082 0.000 0.789 99 A N -1.165 121.732 122.820 0.128 0.000 2.119 99 A HA 0.278 4.599 4.320 0.002 0.000 0.217 99 A C 1.735 179.410 177.584 0.153 0.000 1.153 99 A CA 1.144 53.252 52.037 0.118 0.000 0.692 99 A CB -1.406 17.662 19.000 0.113 0.000 0.799 99 A HN 0.276 nan 8.150 nan 0.000 0.458 100 G N 0.236 109.189 108.800 0.254 0.000 2.147 100 G HA2 -0.280 3.682 3.960 0.002 0.000 0.244 100 G HA3 -0.280 3.682 3.960 0.002 0.000 0.244 100 G C 0.208 175.452 174.900 0.575 0.000 1.005 100 G CA 0.806 46.123 45.100 0.362 0.000 0.713 100 G HN 0.851 nan 8.290 nan 0.000 0.515 101 D N -0.374 120.305 120.400 0.465 0.000 2.395 101 D HA 0.204 4.845 4.640 0.002 0.000 0.213 101 D C 0.460 177.027 176.300 0.445 0.000 1.110 101 D CA 0.261 54.473 54.000 0.353 0.000 0.835 101 D CB 0.365 41.281 40.800 0.193 0.000 0.965 101 D HN 0.579 nan 8.370 nan 0.000 0.505 102 E N -0.121 120.427 120.200 0.581 0.000 2.321 102 E HA 0.508 4.859 4.350 0.002 0.000 0.278 102 E C -1.175 175.513 176.600 0.146 0.000 0.902 102 E CA -0.953 55.648 56.400 0.335 0.000 0.758 102 E CB 2.218 32.005 29.700 0.144 0.000 1.213 102 E HN 0.150 nan 8.360 nan 0.000 0.426 103 F N -1.420 118.360 119.950 -0.283 0.000 2.711 103 F HA 0.736 5.264 4.527 0.002 0.000 0.313 103 F C -1.266 174.267 175.800 -0.444 0.000 1.141 103 F CA -0.790 56.777 58.000 -0.722 0.000 0.941 103 F CB 1.429 39.377 39.000 -1.752 0.000 1.349 103 F HN 0.192 nan 8.300 nan 0.000 0.464 104 S N 1.396 116.948 115.700 -0.246 0.000 2.532 104 S HA 0.733 5.204 4.470 0.002 0.000 0.301 104 S C -1.040 173.511 174.600 -0.082 0.000 1.083 104 S CA -0.744 57.320 58.200 -0.226 0.000 1.025 104 S CB 1.659 64.763 63.200 -0.160 0.000 1.056 104 S HN 0.629 nan 8.310 nan 0.000 0.494 105 L N 3.403 124.533 121.223 -0.156 0.000 2.265 105 L HA 0.494 4.835 4.340 0.002 0.000 0.289 105 L C -0.834 175.930 176.870 -0.177 0.000 1.033 105 L CA -0.538 54.206 54.840 -0.161 0.000 0.814 105 L CB 0.710 42.620 42.059 -0.249 0.000 1.203 105 L HN 0.424 nan 8.230 nan 0.000 0.423 106 I N 5.263 125.746 120.570 -0.146 0.000 2.312 106 I HA 0.283 4.454 4.170 0.002 0.000 0.290 106 I C -0.350 175.701 176.117 -0.111 0.000 1.008 106 I CA -0.528 60.709 61.300 -0.105 0.000 1.226 106 I CB 1.432 39.391 38.000 -0.068 0.000 1.371 106 I HN 0.362 nan 8.210 nan 0.000 0.468 107 L N 6.922 128.098 121.223 -0.079 0.000 2.280 107 L HA 0.352 4.693 4.340 0.002 0.000 0.287 107 L C 1.446 178.310 176.870 -0.010 0.000 1.023 107 L CA 0.034 54.844 54.840 -0.050 0.000 0.819 107 L CB 0.950 43.004 42.059 -0.009 0.000 1.212 107 L HN 0.490 nan 8.230 nan 0.000 0.420 108 E N 1.496 121.688 120.200 -0.012 0.000 2.152 108 E HA -0.041 4.310 4.350 0.002 0.000 0.192 108 E C -0.206 176.397 176.600 0.005 0.000 0.983 108 E CA 0.912 57.310 56.400 -0.004 0.000 0.818 108 E CB 0.174 29.869 29.700 -0.008 0.000 0.758 108 E HN 0.574 nan 8.360 nan 0.000 0.467 109 N N 0.791 119.499 118.700 0.014 0.000 2.295 109 N HA 0.159 4.900 4.740 0.002 0.000 0.293 109 N C -1.373 174.167 175.510 0.050 0.000 1.040 109 N CA -0.593 52.469 53.050 0.020 0.000 0.840 109 N CB 1.375 39.868 38.487 0.011 0.000 1.468 109 N HN -0.098 nan 8.380 nan 0.000 0.478 110 N N 2.572 121.305 118.700 0.055 0.000 2.564 110 N HA 0.430 5.171 4.740 0.002 0.000 0.248 110 N C -2.133 173.419 175.510 0.069 0.000 0.986 110 N CA -2.202 50.905 53.050 0.094 0.000 0.921 110 N CB 1.565 40.125 38.487 0.122 0.000 1.136 110 N HN 0.241 nan 8.380 nan 0.000 0.509 111 P HA -0.179 nan 4.420 nan 0.000 0.216 111 P C 1.257 178.590 177.300 0.055 0.000 1.154 111 P CA 1.211 64.359 63.100 0.080 0.000 0.865 111 P CB 0.260 32.044 31.700 0.140 0.000 0.789 112 L N -1.181 120.057 121.223 0.025 0.000 2.261 112 L HA -0.102 4.239 4.340 0.002 0.000 0.216 112 L C 1.887 178.860 176.870 0.171 0.000 1.114 112 L CA 1.139 55.978 54.840 -0.001 0.000 0.777 112 L CB -0.859 41.113 42.059 -0.145 0.000 0.910 112 L HN 0.021 nan 8.230 nan 0.000 0.440 113 V N -5.292 114.668 119.914 0.077 0.000 3.596 113 V HA 0.173 4.294 4.120 0.002 0.000 0.289 113 V C 0.427 176.465 176.094 -0.093 0.000 1.336 113 V CA -0.423 61.851 62.300 -0.044 0.000 1.137 113 V CB -0.520 31.251 31.823 -0.087 0.000 0.966 113 V HN 0.067 nan 8.190 nan 0.000 0.428 114 D N 1.080 121.447 120.400 -0.056 0.000 2.399 114 D HA 0.301 4.942 4.640 0.002 0.000 0.241 114 D C 0.704 176.939 176.300 -0.109 0.000 1.133 114 D CA 0.280 54.117 54.000 -0.272 0.000 0.890 114 D CB 0.302 40.835 40.800 -0.444 0.000 1.201 114 D HN 0.333 nan 8.370 nan 0.000 0.432 115 F N -1.922 118.004 119.950 -0.041 0.000 2.935 115 F HA -0.279 4.249 4.527 0.001 0.000 0.317 115 F C 0.269 176.023 175.800 -0.077 0.000 0.699 115 F CA 0.129 58.104 58.000 -0.042 0.000 1.127 115 F CB -1.884 37.105 39.000 -0.018 0.000 1.491 115 F HN 0.068 nan 8.300 nan 0.000 0.337 116 V N -0.616 119.284 119.914 -0.024 0.000 2.547 116 V HA 0.796 4.917 4.120 0.002 0.000 0.299 116 V C 0.281 176.277 176.094 -0.163 0.000 1.040 116 V CA -0.077 62.133 62.300 -0.150 0.000 0.913 116 V CB 1.615 33.179 31.823 -0.431 0.000 0.992 116 V HN 0.181 nan 8.190 nan 0.000 0.449 117 E N 3.706 123.822 120.200 -0.141 0.000 2.518 117 E HA 0.514 4.865 4.350 0.002 0.000 0.240 117 E C -0.800 175.742 176.600 -0.097 0.000 0.996 117 E CA -0.825 55.513 56.400 -0.103 0.000 0.768 117 E CB 1.389 31.058 29.700 -0.052 0.000 1.329 117 E HN 0.684 nan 8.360 nan 0.000 0.408 118 L N 3.536 124.687 121.223 -0.119 0.000 2.791 118 L HA 0.210 4.551 4.340 0.002 0.000 0.276 118 L C -1.862 175.009 176.870 0.002 0.000 1.136 118 L CA -0.857 53.939 54.840 -0.072 0.000 1.008 118 L CB -0.072 41.948 42.059 -0.065 0.000 1.348 118 L HN 0.494 nan 8.230 nan 0.000 0.476 119 P HA 0.115 nan 4.420 nan 0.000 0.293 119 P C -0.751 176.605 177.300 0.093 0.000 1.285 119 P CA 0.160 63.314 63.100 0.090 0.000 0.775 119 P CB 0.192 31.986 31.700 0.156 0.000 1.351 120 D N -1.850 118.590 120.400 0.066 0.000 2.348 120 D HA 0.392 5.033 4.640 0.002 0.000 0.253 120 D C 0.919 177.203 176.300 -0.026 0.000 1.161 120 D CA 0.427 54.438 54.000 0.019 0.000 0.876 120 D CB -1.221 39.581 40.800 0.003 0.000 1.160 120 D HN 0.710 nan 8.370 nan 0.000 0.459 121 N N 0.401 119.084 118.700 -0.029 0.000 2.936 121 N HA -0.215 4.526 4.740 0.002 0.000 0.236 121 N C 1.055 176.503 175.510 -0.103 0.000 0.930 121 N CA 1.435 54.439 53.050 -0.076 0.000 0.966 121 N CB -2.414 35.999 38.487 -0.123 0.000 1.090 121 N HN 0.819 nan 8.380 nan 0.000 0.592 122 H N 0.254 119.326 119.070 0.003 0.000 2.538 122 H HA 0.224 4.780 4.556 0.001 0.000 0.286 122 H C 2.298 177.629 175.328 0.005 0.000 1.035 122 H CA 0.926 56.979 56.048 0.008 0.000 1.169 122 H CB -0.020 29.751 29.762 0.015 0.000 1.417 122 H HN 0.939 nan 8.280 nan 0.000 0.567 123 S N -0.175 115.581 115.700 0.092 0.000 2.400 123 S HA -0.165 4.306 4.470 0.002 0.000 0.232 123 S C 2.292 176.921 174.600 0.048 0.000 1.025 123 S CA 0.876 59.108 58.200 0.055 0.000 0.993 123 S CB -0.130 63.087 63.200 0.028 0.000 0.808 123 S HN 0.372 nan 8.310 nan 0.000 0.478 124 A N 0.649 123.500 122.820 0.051 0.000 2.167 124 A HA 0.385 4.706 4.320 0.002 0.000 0.214 124 A C 0.912 178.522 177.584 0.043 0.000 1.151 124 A CA 0.059 52.119 52.037 0.039 0.000 0.735 124 A CB -0.509 18.508 19.000 0.029 0.000 0.802 124 A HN 0.532 nan 8.150 nan 0.000 0.467 125 L N 0.708 121.975 121.223 0.074 0.000 2.410 125 L HA 0.291 4.632 4.340 0.002 0.000 0.273 125 L C -0.257 176.621 176.870 0.014 0.000 1.152 125 L CA 0.369 55.242 54.840 0.055 0.000 0.855 125 L CB 0.337 42.446 42.059 0.083 0.000 1.129 125 L HN 0.276 nan 8.230 nan 0.000 0.463 126 I N 6.810 127.366 120.570 -0.024 0.000 2.317 126 I HA 0.033 4.204 4.170 0.002 0.000 0.286 126 I C 0.401 176.452 176.117 -0.109 0.000 1.119 126 I CA -0.361 60.878 61.300 -0.101 0.000 1.228 126 I CB -0.028 37.918 38.000 -0.090 0.000 1.476 126 I HN 0.734 nan 8.210 nan 0.000 0.514 127 Y N 3.767 123.960 120.300 -0.179 0.000 2.096 127 Y HA -0.359 4.193 4.550 0.003 0.000 0.278 127 Y C 2.144 178.053 175.900 0.016 0.000 1.192 127 Y CA 2.122 60.162 58.100 -0.099 0.000 1.143 127 Y CB 0.272 38.680 38.460 -0.087 0.000 0.963 127 Y HN 0.443 nan 8.280 nan 0.000 0.505 128 S N 0.121 115.788 115.700 -0.056 0.000 2.622 128 S HA 0.032 4.503 4.470 0.002 0.000 0.236 128 S C 1.256 175.887 174.600 0.051 0.000 0.956 128 S CA -0.041 58.148 58.200 -0.018 0.000 0.971 128 S CB -0.583 62.622 63.200 0.008 0.000 0.782 128 S HN 0.514 nan 8.310 nan 0.000 0.468 129 N N 1.417 120.125 118.700 0.013 0.000 2.334 129 N HA -0.152 4.589 4.740 0.002 0.000 0.187 129 N C 1.764 177.411 175.510 0.227 0.000 1.016 129 N CA 0.651 53.817 53.050 0.194 0.000 0.879 129 N CB -0.158 38.380 38.487 0.084 0.000 0.965 129 N HN 0.386 nan 8.380 nan 0.000 0.438 130 L N 1.270 122.607 121.223 0.190 0.000 2.081 130 L HA -0.195 4.146 4.340 0.002 0.000 0.212 130 L C 2.018 178.959 176.870 0.118 0.000 1.080 130 L CA 1.310 56.243 54.840 0.156 0.000 0.754 130 L CB -0.249 41.925 42.059 0.191 0.000 0.893 130 L HN 0.228 nan 8.230 nan 0.000 0.433 131 L N -1.630 119.678 121.223 0.142 0.000 2.079 131 L HA -0.301 4.040 4.340 0.002 0.000 0.210 131 L C 2.606 179.524 176.870 0.081 0.000 1.081 131 L CA 1.367 56.269 54.840 0.102 0.000 0.752 131 L CB -0.908 41.257 42.059 0.177 0.000 0.896 131 L HN 0.449 nan 8.230 nan 0.000 0.433 132 C N 0.034 119.415 119.300 0.135 0.000 2.429 132 C HA -0.096 4.365 4.460 0.002 0.000 0.277 132 C C 2.924 177.959 174.990 0.075 0.000 1.262 132 C CA 0.880 59.937 59.018 0.066 0.000 1.733 132 C CB -1.532 26.269 27.740 0.102 0.000 2.010 132 C HN 0.701 nan 8.230 nan 0.000 0.483 133 G N 0.315 109.177 108.800 0.103 0.000 2.402 133 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 133 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 133 G C 1.675 176.624 174.900 0.082 0.000 1.162 133 G CA 1.239 46.418 45.100 0.131 0.000 0.777 133 G HN 0.386 nan 8.290 nan 0.000 0.539 134 V N 1.083 121.012 119.914 0.025 0.000 2.287 134 V HA -0.193 3.928 4.120 0.002 0.000 0.248 134 V C 2.944 179.005 176.094 -0.055 0.000 1.053 134 V CA 1.713 63.983 62.300 -0.050 0.000 1.027 134 V CB -0.548 31.219 31.823 -0.093 0.000 0.646 134 V HN 0.347 nan 8.190 nan 0.000 0.447 135 L N -0.536 120.675 121.223 -0.021 0.000 2.012 135 L HA -0.214 4.127 4.340 0.002 0.000 0.210 135 L C 2.750 179.643 176.870 0.038 0.000 1.073 135 L CA 2.076 56.919 54.840 0.006 0.000 0.748 135 L CB -0.610 41.469 42.059 0.034 0.000 0.891 135 L HN 0.251 nan 8.230 nan 0.000 0.431 136 R N 0.058 120.598 120.500 0.066 0.000 2.075 136 R HA -0.130 4.211 4.340 0.002 0.000 0.232 136 R C 2.268 178.629 176.300 0.101 0.000 1.126 136 R CA 1.460 57.628 56.100 0.113 0.000 0.963 136 R CB -0.476 29.920 30.300 0.160 0.000 0.858 136 R HN 0.392 nan 8.270 nan 0.000 0.435 137 G N -0.090 108.707 108.800 -0.005 0.000 2.418 137 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 137 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 137 G C 1.507 176.276 174.900 -0.218 0.000 1.158 137 G CA 0.733 45.607 45.100 -0.378 0.000 0.771 137 G HN 0.476 nan 8.290 nan 0.000 0.545 138 A N 0.650 123.394 122.820 -0.126 0.000 1.877 138 A HA 0.073 4.394 4.320 0.002 0.000 0.216 138 A C 2.428 180.013 177.584 0.001 0.000 1.186 138 A CA 1.313 53.307 52.037 -0.072 0.000 0.620 138 A CB -0.457 18.497 19.000 -0.078 0.000 0.822 138 A HN 0.346 nan 8.150 nan 0.000 0.443 139 L N -0.817 120.431 121.223 0.043 0.000 2.141 139 L HA -0.166 4.175 4.340 0.002 0.000 0.209 139 L C 2.617 179.555 176.870 0.113 0.000 1.094 139 L CA 1.534 56.441 54.840 0.111 0.000 0.763 139 L CB -0.496 41.664 42.059 0.169 0.000 0.908 139 L HN 0.609 nan 8.230 nan 0.000 0.437 140 E N 0.327 120.576 120.200 0.082 0.000 2.110 140 E HA -0.243 4.108 4.350 0.002 0.000 0.193 140 E C 2.199 178.842 176.600 0.073 0.000 0.988 140 E CA 1.072 57.526 56.400 0.089 0.000 0.804 140 E CB 0.138 29.909 29.700 0.118 0.000 0.745 140 E HN 0.334 nan 8.360 nan 0.000 0.458 141 M N 0.518 120.144 119.600 0.043 0.000 2.460 141 M HA -0.078 4.403 4.480 0.002 0.000 0.263 141 M C 1.827 178.177 176.300 0.084 0.000 1.071 141 M CA 0.758 56.086 55.300 0.046 0.000 1.096 141 M CB -0.223 32.386 32.600 0.014 0.000 1.408 141 M HN 0.119 nan 8.290 nan 0.000 0.463 142 V N -1.970 118.013 119.914 0.115 0.000 3.099 142 V HA 0.213 4.334 4.120 0.002 0.000 0.356 142 V C 0.235 176.453 176.094 0.206 0.000 1.364 142 V CA -0.335 62.064 62.300 0.164 0.000 1.229 142 V CB -0.282 31.647 31.823 0.176 0.000 1.227 142 V HN 0.473 nan 8.190 nan 0.000 0.493 143 Q N -0.962 118.925 119.800 0.145 0.000 2.502 143 Q HA -0.216 4.125 4.340 0.002 0.000 0.273 143 Q C -0.183 175.906 176.000 0.148 0.000 1.127 143 Q CA 1.371 57.241 55.803 0.113 0.000 0.952 143 Q CB -2.184 26.591 28.738 0.061 0.000 1.333 143 Q HN 0.843 nan 8.270 nan 0.000 0.494 144 M N 0.073 119.781 119.600 0.180 0.000 2.046 144 M HA 0.609 5.090 4.480 0.002 0.000 0.309 144 M C -0.061 176.309 176.300 0.116 0.000 0.935 144 M CA -0.356 55.084 55.300 0.234 0.000 0.915 144 M CB 1.976 34.804 32.600 0.379 0.000 1.474 144 M HN 0.178 nan 8.290 nan 0.000 0.415 145 A N 3.752 126.550 122.820 -0.036 0.000 2.347 145 A HA 0.658 4.979 4.320 0.002 0.000 0.287 145 A C -0.096 177.392 177.584 -0.160 0.000 1.199 145 A CA -0.498 51.483 52.037 -0.094 0.000 0.851 145 A CB 0.085 18.993 19.000 -0.153 0.000 1.118 145 A HN 0.782 nan 8.150 nan 0.000 0.525 146 V N 0.301 120.196 119.914 -0.030 0.000 3.141 146 V HA 0.787 4.908 4.120 0.002 0.000 0.312 146 V C -0.564 175.526 176.094 -0.007 0.000 1.157 146 V CA -0.863 61.430 62.300 -0.012 0.000 1.041 146 V CB 1.870 33.782 31.823 0.148 0.000 1.071 146 V HN 0.874 nan 8.190 nan 0.000 0.441 147 E N 1.188 121.378 120.200 -0.017 0.000 2.165 147 E HA 0.748 5.099 4.350 0.002 0.000 0.266 147 E C -0.768 175.810 176.600 -0.036 0.000 0.889 147 E CA -0.753 55.632 56.400 -0.025 0.000 0.756 147 E CB 1.746 31.420 29.700 -0.043 0.000 1.131 147 E HN 1.295 nan 8.360 nan 0.000 0.411 148 A N 5.037 127.838 122.820 -0.032 0.000 2.318 148 A HA 0.626 4.947 4.320 0.002 0.000 0.317 148 A C -1.087 176.454 177.584 -0.071 0.000 1.159 148 A CA -0.756 51.235 52.037 -0.076 0.000 0.799 148 A CB 0.819 19.785 19.000 -0.055 0.000 1.194 148 A HN 0.659 nan 8.150 nan 0.000 0.479 149 K N 1.354 121.682 120.400 -0.120 0.000 2.546 149 K HA 0.646 4.967 4.320 0.002 0.000 0.264 149 K C -1.718 174.812 176.600 -0.116 0.000 0.937 149 K CA -0.689 55.565 56.287 -0.055 0.000 0.833 149 K CB 1.197 33.695 32.500 -0.003 0.000 1.378 149 K HN 0.269 nan 8.250 nan 0.000 0.432 150 F N 1.769 121.717 119.950 -0.002 0.000 2.456 150 F HA 0.105 4.633 4.527 0.001 0.000 0.358 150 F C 1.371 177.167 175.800 -0.007 0.000 1.095 150 F CA -0.062 57.939 58.000 0.001 0.000 1.216 150 F CB 1.659 40.672 39.000 0.022 0.000 1.125 150 F HN 0.483 nan 8.300 nan 0.000 0.549 151 V N -0.611 119.380 119.914 0.128 0.000 3.612 151 V HA 0.342 4.463 4.120 0.002 0.000 0.268 151 V C 0.046 176.191 176.094 0.085 0.000 1.365 151 V CA 0.140 62.486 62.300 0.076 0.000 1.044 151 V CB -0.229 31.600 31.823 0.010 0.000 0.820 151 V HN 0.728 nan 8.190 nan 0.000 0.444 152 Q N 0.423 120.300 119.800 0.128 0.000 2.377 152 Q HA 0.585 4.926 4.340 0.002 0.000 0.279 152 Q C -1.996 174.105 176.000 0.169 0.000 1.049 152 Q CA -0.439 55.428 55.803 0.108 0.000 0.825 152 Q CB 2.889 31.664 28.738 0.062 0.000 1.401 152 Q HN 0.354 nan 8.270 nan 0.000 0.404 153 D N 0.338 120.797 120.400 0.098 0.000 2.891 153 D HA 0.096 4.737 4.640 0.002 0.000 0.224 153 D C 0.595 176.911 176.300 0.026 0.000 1.321 153 D CA -0.233 53.810 54.000 0.070 0.000 0.929 153 D CB 1.865 42.664 40.800 -0.002 0.000 1.551 153 D HN 0.599 nan 8.370 nan 0.000 0.574 154 T N 1.150 115.718 114.554 0.024 0.000 2.849 154 T HA -0.128 4.223 4.350 0.002 0.000 0.270 154 T C 2.090 176.774 174.700 -0.026 0.000 1.066 154 T CA 0.655 62.754 62.100 -0.001 0.000 1.130 154 T CB -0.159 68.706 68.868 -0.004 0.000 0.864 154 T HN 0.453 nan 8.240 nan 0.000 0.481 155 L N 0.031 121.228 121.223 -0.043 0.000 2.275 155 L HA 0.054 4.395 4.340 0.002 0.000 0.215 155 L C 2.321 179.162 176.870 -0.048 0.000 1.119 155 L CA 1.216 56.014 54.840 -0.071 0.000 0.790 155 L CB -0.294 41.698 42.059 -0.112 0.000 0.919 155 L HN 0.308 nan 8.230 nan 0.000 0.443 156 K N -0.571 119.813 120.400 -0.027 0.000 2.397 156 K HA 0.218 4.539 4.320 0.002 0.000 0.202 156 K C 1.049 177.645 176.600 -0.007 0.000 1.022 156 K CA 0.516 56.795 56.287 -0.013 0.000 1.141 156 K CB 0.734 33.232 32.500 -0.004 0.000 0.857 156 K HN 0.296 nan 8.250 nan 0.000 0.514 157 G N 1.509 110.302 108.800 -0.011 0.000 2.175 157 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 157 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 157 G C -0.238 174.660 174.900 -0.002 0.000 0.982 157 G CA -0.195 44.900 45.100 -0.008 0.000 0.641 157 G HN 0.306 nan 8.290 nan 0.000 0.527 158 D N 0.036 120.438 120.400 0.004 0.000 2.357 158 D HA 0.420 5.061 4.640 0.002 0.000 0.242 158 D C 1.639 177.943 176.300 0.006 0.000 1.153 158 D CA 0.545 54.550 54.000 0.009 0.000 0.918 158 D CB 0.719 41.532 40.800 0.022 0.000 1.181 158 D HN 0.208 nan 8.370 nan 0.000 0.435 159 G N -0.132 108.671 108.800 0.006 0.000 2.471 159 G HA2 0.108 4.069 3.960 0.002 0.000 0.219 159 G HA3 0.108 4.069 3.960 0.002 0.000 0.219 159 G C 0.555 175.457 174.900 0.004 0.000 1.125 159 G CA 1.037 46.138 45.100 0.002 0.000 0.775 159 G HN 0.419 nan 8.290 nan 0.000 0.548 160 V N -4.348 115.572 119.914 0.011 0.000 3.202 160 V HA 0.738 4.859 4.120 0.002 0.000 0.306 160 V C -0.802 175.314 176.094 0.037 0.000 1.283 160 V CA -0.973 61.336 62.300 0.015 0.000 1.065 160 V CB 1.536 33.361 31.823 0.003 0.000 1.079 160 V HN -0.152 nan 8.190 nan 0.000 0.448 161 T N 2.070 116.656 114.554 0.053 0.000 2.795 161 T HA 0.585 4.936 4.350 0.002 0.000 0.282 161 T C -0.648 174.095 174.700 0.072 0.000 0.980 161 T CA -0.055 62.114 62.100 0.116 0.000 1.012 161 T CB 0.887 69.862 68.868 0.178 0.000 0.936 161 T HN 0.934 nan 8.240 nan 0.000 0.457 162 E N 3.477 123.726 120.200 0.082 0.000 2.224 162 E HA 0.461 4.812 4.350 0.002 0.000 0.265 162 E C -1.156 175.363 176.600 -0.135 0.000 0.878 162 E CA -0.629 55.752 56.400 -0.032 0.000 0.759 162 E CB 1.030 30.713 29.700 -0.028 0.000 1.164 162 E HN 0.545 nan 8.360 nan 0.000 0.414 163 I N 4.158 124.567 120.570 -0.268 0.000 2.328 163 I HA 0.333 4.504 4.170 0.002 0.000 0.287 163 I C -0.123 175.798 176.117 -0.328 0.000 1.012 163 I CA -0.823 60.229 61.300 -0.414 0.000 1.195 163 I CB 1.235 38.940 38.000 -0.493 0.000 1.350 163 I HN 0.318 nan 8.210 nan 0.000 0.464 164 R N 7.403 127.735 120.500 -0.281 0.000 2.265 164 R HA 0.466 4.807 4.340 0.002 0.000 0.314 164 R C -0.884 175.215 176.300 -0.335 0.000 1.053 164 R CA -0.033 55.896 56.100 -0.285 0.000 0.931 164 R CB 0.582 30.779 30.300 -0.173 0.000 1.024 164 R HN 0.426 nan 8.270 nan 0.000 0.457 165 M N 4.480 123.756 119.600 -0.539 0.000 2.227 165 M HA 0.420 4.901 4.480 0.002 0.000 0.335 165 M C -0.428 175.747 176.300 -0.210 0.000 1.053 165 M CA -0.394 54.610 55.300 -0.493 0.000 0.973 165 M CB 1.689 33.654 32.600 -1.057 0.000 1.623 165 M HN 0.524 nan 8.290 nan 0.000 0.434 166 R N 2.506 122.995 120.500 -0.017 0.000 2.513 166 R HA 0.445 4.786 4.340 0.002 0.000 0.301 166 R C -1.685 174.609 176.300 -0.010 0.000 0.968 166 R CA -0.523 55.600 56.100 0.038 0.000 0.872 166 R CB 1.683 31.968 30.300 -0.024 0.000 1.177 166 R HN 0.581 nan 8.270 nan 0.000 0.444 167 F N 6.599 126.313 119.950 -0.392 0.000 2.444 167 F HA 0.237 4.766 4.527 0.003 0.000 0.360 167 F C 0.557 176.191 175.800 -0.276 0.000 1.106 167 F CA -0.226 57.415 58.000 -0.598 0.000 1.170 167 F CB 0.563 38.780 39.000 -1.304 0.000 1.113 167 F HN 0.569 nan 8.300 nan 0.000 0.521 168 I N 4.888 124.987 120.570 -0.785 0.000 2.385 168 I HA 0.066 4.237 4.170 0.002 0.000 0.244 168 I C 0.382 176.039 176.117 -0.767 0.000 1.089 168 I CA 0.378 61.331 61.300 -0.577 0.000 1.410 168 I CB -0.129 37.664 38.000 -0.346 0.000 1.117 168 I HN 0.600 nan 8.210 nan 0.000 0.429 169 R N 1.068 120.897 120.500 -1.118 0.000 2.828 169 R HA 0.305 4.646 4.340 0.002 0.000 0.280 169 R C -1.214 174.821 176.300 -0.442 0.000 1.020 169 R CA -0.975 54.696 56.100 -0.716 0.000 0.855 169 R CB 0.788 30.915 30.300 -0.287 0.000 1.278 169 R HN -0.011 nan 8.270 nan 0.000 0.495 170 R N 1.904 122.386 120.500 -0.030 0.000 2.441 170 R HA 0.489 4.830 4.340 0.002 0.000 0.284 170 R C -0.355 175.944 176.300 -0.002 0.000 1.070 170 R CA -0.585 55.564 56.100 0.082 0.000 1.047 170 R CB 0.594 30.976 30.300 0.137 0.000 1.016 170 R HN 0.473 nan 8.270 nan 0.000 0.477 171 I N 0.752 121.327 120.570 0.007 0.000 3.062 171 I HA 0.578 4.749 4.170 0.002 0.000 0.318 171 I C 0.617 176.731 176.117 -0.005 0.000 1.026 171 I CA -0.153 61.146 61.300 -0.002 0.000 1.096 171 I CB 1.591 39.599 38.000 0.014 0.000 1.348 171 I HN 1.005 nan 8.210 nan 0.000 0.543 172 E N 0.000 120.199 120.200 -0.002 0.000 2.725 172 E HA 0.000 4.351 4.350 0.002 0.000 0.291 172 E CA 0.000 nan 56.400 nan 0.000 0.976 172 E CB 0.000 nan 29.700 nan 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440