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 3h32_1_B DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPFF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.535 176.870 -0.558 0.000 1.165 151 L CA 0.000 54.435 54.840 -0.675 0.000 0.813 151 L CB 0.000 41.724 42.059 -0.558 0.000 0.961 152 Y N 0.879 121.178 120.300 -0.001 0.000 2.458 152 Y HA 0.258 4.808 4.550 -0.000 0.000 0.256 152 Y C 2.456 178.355 175.900 -0.001 0.000 1.159 152 Y CA -0.568 57.531 58.100 -0.001 0.000 1.261 152 Y CB -0.155 38.304 38.460 -0.001 0.000 1.119 152 Y HN 0.158 nan 8.280 nan 0.000 0.524 153 I N -0.378 120.241 120.570 0.081 0.000 2.830 153 I HA -0.351 3.819 4.170 -0.000 0.000 0.271 153 I C 1.465 177.609 176.117 0.045 0.000 1.231 153 I CA 1.684 63.017 61.300 0.056 0.000 1.444 153 I CB -0.627 37.382 38.000 0.015 0.000 1.122 153 I HN 0.338 nan 8.210 nan 0.000 0.477 154 D N 2.382 122.811 120.400 0.049 0.000 2.178 154 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 154 D C 2.076 178.396 176.300 0.032 0.000 0.980 154 D CA 1.572 55.593 54.000 0.035 0.000 0.842 154 D CB 0.035 40.855 40.800 0.034 0.000 0.948 154 D HN 0.703 nan 8.370 nan 0.000 0.472 155 E N 0.480 120.704 120.200 0.039 0.000 2.219 155 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 155 E C 1.708 178.320 176.600 0.019 0.000 0.998 155 E CA 1.604 58.020 56.400 0.028 0.000 0.818 155 E CB -1.169 28.547 29.700 0.028 0.000 0.741 155 E HN 0.340 nan 8.360 nan 0.000 0.477 156 T N -1.028 113.538 114.554 0.020 0.000 3.051 156 T HA 0.020 4.370 4.350 -0.000 0.000 0.269 156 T C 2.013 176.720 174.700 0.011 0.000 1.127 156 T CA 0.794 62.903 62.100 0.015 0.000 1.107 156 T CB -0.235 68.642 68.868 0.015 0.000 0.898 156 T HN 0.041 nan 8.240 nan 0.000 0.517 157 V N 2.270 122.190 119.914 0.011 0.000 2.515 157 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 157 V C 2.664 178.762 176.094 0.007 0.000 1.058 157 V CA 1.745 64.050 62.300 0.009 0.000 1.064 157 V CB -0.735 31.093 31.823 0.009 0.000 0.675 157 V HN 0.658 nan 8.190 nan 0.000 0.461 158 N N -0.052 118.653 118.700 0.007 0.000 2.376 158 N HA -0.104 4.636 4.740 -0.000 0.000 0.177 158 N C 1.914 177.426 175.510 0.004 0.000 1.024 158 N CA 1.198 54.251 53.050 0.006 0.000 0.893 158 N CB 0.222 38.713 38.487 0.006 0.000 0.980 158 N HN 0.587 nan 8.380 nan 0.000 0.439 159 S N -0.109 115.594 115.700 0.005 0.000 2.388 159 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 159 S C 1.461 176.063 174.600 0.003 0.000 1.034 159 S CA 0.493 58.696 58.200 0.004 0.000 0.963 159 S CB -0.322 62.880 63.200 0.005 0.000 0.827 159 S HN 0.362 nan 8.310 nan 0.000 0.481 160 N N 1.395 120.098 118.700 0.004 0.000 2.278 160 N HA 0.269 5.009 4.740 -0.000 0.000 0.181 160 N C 1.706 177.217 175.510 0.002 0.000 1.023 160 N CA 0.841 53.893 53.050 0.003 0.000 0.862 160 N CB -0.186 38.303 38.487 0.004 0.000 1.003 160 N HN 0.219 nan 8.380 nan 0.000 0.431 161 I N 1.479 122.050 120.570 0.003 0.000 2.208 161 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 161 I C -0.893 175.224 176.117 0.001 0.000 1.097 161 I CA 1.296 62.598 61.300 0.002 0.000 1.363 161 I CB -1.292 36.709 38.000 0.003 0.000 1.051 161 I HN 0.075 nan 8.210 nan 0.000 0.413 162 P HA -0.167 nan 4.420 nan 0.000 0.215 162 P C 1.656 178.956 177.300 -0.000 0.000 1.157 162 P CA 2.039 65.139 63.100 0.000 0.000 0.868 162 P CB -0.286 31.414 31.700 0.001 0.000 0.788 163 T N -3.189 111.365 114.554 -0.000 0.000 2.881 163 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 163 T C 1.603 176.302 174.700 -0.001 0.000 1.068 163 T CA 1.419 63.519 62.100 -0.001 0.000 1.131 163 T CB -1.201 67.666 68.868 -0.001 0.000 0.871 163 T HN 0.246 nan 8.240 nan 0.000 0.479 164 N N 0.954 119.654 118.700 -0.001 0.000 2.171 164 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 164 N C 1.841 177.350 175.510 -0.001 0.000 1.021 164 N CA 0.749 53.798 53.050 -0.001 0.000 0.854 164 N CB -0.229 38.258 38.487 0.000 0.000 0.994 164 N HN 0.284 nan 8.380 nan 0.000 0.426 165 L N 1.273 122.495 121.223 -0.001 0.000 2.079 165 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 165 L C 2.372 179.240 176.870 -0.002 0.000 1.081 165 L CA 1.120 55.959 54.840 -0.001 0.000 0.752 165 L CB -0.224 41.834 42.059 -0.001 0.000 0.896 165 L HN 0.147 nan 8.230 nan 0.000 0.433 166 R N -0.970 119.528 120.500 -0.003 0.000 2.096 166 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 166 R C 2.166 178.464 176.300 -0.004 0.000 1.127 166 R CA 1.137 57.235 56.100 -0.003 0.000 0.968 166 R CB -0.431 29.867 30.300 -0.003 0.000 0.861 166 R HN 0.211 nan 8.270 nan 0.000 0.440 167 V N 1.508 121.419 119.914 -0.004 0.000 2.283 167 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 167 V C 2.316 178.407 176.094 -0.005 0.000 1.039 167 V CA 1.586 63.883 62.300 -0.005 0.000 1.016 167 V CB -0.436 31.385 31.823 -0.004 0.000 0.650 167 V HN 0.245 nan 8.190 nan 0.000 0.449 168 L N -0.237 120.984 121.223 -0.004 0.000 2.046 168 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 168 L C 2.719 179.586 176.870 -0.005 0.000 1.077 168 L CA 1.891 56.729 54.840 -0.004 0.000 0.747 168 L CB -0.702 41.356 42.059 -0.003 0.000 0.896 168 L HN 0.279 nan 8.230 nan 0.000 0.432 169 R N 0.365 120.863 120.500 -0.004 0.000 2.097 169 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 169 R C 2.634 178.931 176.300 -0.006 0.000 1.135 169 R CA 2.218 58.315 56.100 -0.005 0.000 0.934 169 R CB -0.747 29.550 30.300 -0.004 0.000 0.846 169 R HN 0.267 nan 8.270 nan 0.000 0.431 170 S N -0.478 115.218 115.700 -0.007 0.000 2.353 170 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 170 S C 2.025 176.619 174.600 -0.009 0.000 1.035 170 S CA 1.622 59.818 58.200 -0.008 0.000 1.025 170 S CB -0.343 62.852 63.200 -0.009 0.000 0.902 170 S HN 0.415 nan 8.310 nan 0.000 0.440 171 I N 0.809 121.374 120.570 -0.009 0.000 2.179 171 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 171 I C 2.404 178.514 176.117 -0.010 0.000 1.088 171 I CA 1.203 62.496 61.300 -0.011 0.000 1.357 171 I CB -0.347 37.647 38.000 -0.010 0.000 1.051 171 I HN 0.317 nan 8.210 nan 0.000 0.409 172 L N 0.219 121.437 121.223 -0.008 0.000 2.056 172 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 172 L C 2.549 179.414 176.870 -0.008 0.000 1.078 172 L CA 1.182 56.018 54.840 -0.008 0.000 0.749 172 L CB -0.299 41.756 42.059 -0.006 0.000 0.901 172 L HN 0.157 nan 8.230 nan 0.000 0.433 173 E N 0.077 120.272 120.200 -0.008 0.000 2.150 173 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 173 E C 1.917 178.511 176.600 -0.009 0.000 0.985 173 E CA 0.911 57.306 56.400 -0.008 0.000 0.814 173 E CB -0.196 29.500 29.700 -0.007 0.000 0.752 173 E HN 0.288 nan 8.360 nan 0.000 0.466 174 N N 0.120 118.814 118.700 -0.011 0.000 2.166 174 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 174 N C 1.741 177.243 175.510 -0.013 0.000 1.019 174 N CA 1.022 54.065 53.050 -0.012 0.000 0.856 174 N CB -0.062 38.417 38.487 -0.014 0.000 0.993 174 N HN 0.265 nan 8.380 nan 0.000 0.426 175 L N 0.406 121.621 121.223 -0.013 0.000 2.131 175 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 175 L C 2.774 179.638 176.870 -0.011 0.000 1.087 175 L CA 0.430 55.262 54.840 -0.013 0.000 0.767 175 L CB -0.402 41.650 42.059 -0.013 0.000 0.917 175 L HN 0.118 nan 8.230 nan 0.000 0.441 176 R N 0.325 120.819 120.500 -0.010 0.000 2.120 176 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 176 R C 2.436 178.731 176.300 -0.009 0.000 1.123 176 R CA 1.827 57.922 56.100 -0.009 0.000 0.975 176 R CB -0.041 30.255 30.300 -0.007 0.000 0.866 176 R HN 0.499 nan 8.270 nan 0.000 0.446 177 S N 0.095 115.790 115.700 -0.010 0.000 2.371 177 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 177 S C 1.830 176.423 174.600 -0.011 0.000 1.036 177 S CA 0.231 58.425 58.200 -0.010 0.000 0.965 177 S CB -0.119 63.075 63.200 -0.010 0.000 0.845 177 S HN 0.074 nan 8.310 nan 0.000 0.475 178 K N 1.524 121.917 120.400 -0.012 0.000 2.160 178 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 178 K C 1.970 178.564 176.600 -0.011 0.000 1.047 178 K CA 1.300 57.580 56.287 -0.012 0.000 0.930 178 K CB -0.678 31.813 32.500 -0.015 0.000 0.720 178 K HN 0.564 nan 8.250 nan 0.000 0.450 179 I N 0.908 121.472 120.570 -0.010 0.000 2.333 179 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 179 I C 2.505 178.617 176.117 -0.009 0.000 1.106 179 I CA 0.876 62.170 61.300 -0.009 0.000 1.411 179 I CB -0.357 37.637 38.000 -0.009 0.000 1.082 179 I HN 0.129 nan 8.210 nan 0.000 0.420 180 Q N 1.465 121.259 119.800 -0.009 0.000 2.170 180 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 180 Q C 2.084 178.078 176.000 -0.010 0.000 0.976 180 Q CA 1.546 57.343 55.803 -0.010 0.000 0.858 180 Q CB -0.401 28.331 28.738 -0.009 0.000 0.907 180 Q HN 0.232 nan 8.270 nan 0.000 0.433 181 K N 0.726 121.121 120.400 -0.009 0.000 2.057 181 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 181 K C 1.954 178.549 176.600 -0.007 0.000 1.050 181 K CA 1.302 57.584 56.287 -0.008 0.000 0.935 181 K CB -0.175 32.321 32.500 -0.008 0.000 0.715 181 K HN 0.413 nan 8.250 nan 0.000 0.439 182 L N 0.366 121.585 121.223 -0.007 0.000 2.109 182 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 182 L C 2.245 179.110 176.870 -0.008 0.000 1.086 182 L CA 1.144 55.981 54.840 -0.004 0.000 0.760 182 L CB -0.559 41.498 42.059 -0.004 0.000 0.910 182 L HN 0.213 nan 8.230 nan 0.000 0.437 183 E N 0.730 120.924 120.200 -0.010 0.000 2.049 183 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 183 E C 2.303 178.891 176.600 -0.019 0.000 1.007 183 E CA 1.945 58.337 56.400 -0.013 0.000 0.809 183 E CB -0.118 29.574 29.700 -0.013 0.000 0.749 183 E HN 0.533 nan 8.360 nan 0.000 0.450 184 S N 0.999 116.686 115.700 -0.021 0.000 2.399 184 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 184 S C 1.377 175.953 174.600 -0.039 0.000 1.022 184 S CA 1.472 59.654 58.200 -0.030 0.000 0.983 184 S CB -0.212 62.972 63.200 -0.026 0.000 0.803 184 S HN 0.119 nan 8.310 nan 0.000 0.480 185 D N 1.877 122.262 120.400 -0.025 0.000 2.077 185 D HA -0.021 4.619 4.640 -0.000 0.000 0.196 185 D C 2.178 178.463 176.300 -0.025 0.000 0.986 185 D CA 1.304 55.293 54.000 -0.020 0.000 0.829 185 D CB -0.718 40.084 40.800 0.003 0.000 0.983 185 D HN 0.310 nan 8.370 nan 0.000 0.453 186 V N 0.513 120.418 119.914 -0.015 0.000 2.392 186 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 186 V C 2.437 178.512 176.094 -0.032 0.000 1.059 186 V CA 1.752 64.044 62.300 -0.013 0.000 1.051 186 V CB -0.690 31.129 31.823 -0.007 0.000 0.658 186 V HN 0.117 nan 8.190 nan 0.000 0.455 187 S N -0.096 115.578 115.700 -0.042 0.000 2.368 187 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 187 S C 2.219 176.758 174.600 -0.101 0.000 1.030 187 S CA 1.489 59.655 58.200 -0.057 0.000 0.999 187 S CB -0.426 62.744 63.200 -0.050 0.000 0.844 187 S HN 0.674 nan 8.310 nan 0.000 0.459 188 A N 0.889 123.627 122.820 -0.136 0.000 1.898 188 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 188 A C 2.077 179.430 177.584 -0.386 0.000 1.181 188 A CA 1.743 53.618 52.037 -0.270 0.000 0.620 188 A CB -0.743 18.107 19.000 -0.251 0.000 0.819 188 A HN 0.428 nan 8.150 nan 0.000 0.442 189 Q N -0.261 119.431 119.800 -0.180 0.000 2.084 189 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 189 Q C 2.027 178.033 176.000 0.011 0.000 0.978 189 Q CA 2.150 57.937 55.803 -0.026 0.000 0.844 189 Q CB -0.506 28.267 28.738 0.058 0.000 0.898 189 Q HN 0.669 nan 8.270 nan 0.000 0.426 190 M N -0.264 119.321 119.600 -0.025 0.000 2.144 190 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 190 M C 1.851 178.151 176.300 -0.001 0.000 1.067 190 M CA 2.169 57.467 55.300 -0.004 0.000 1.095 190 M CB -0.189 32.400 32.600 -0.019 0.000 1.365 190 M HN 0.361 nan 8.290 nan 0.000 0.406 191 E N -0.831 119.330 120.200 -0.066 0.000 2.204 191 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 191 E C 1.509 178.153 176.600 0.074 0.000 0.989 191 E CA 1.052 57.418 56.400 -0.057 0.000 0.824 191 E CB 0.007 29.604 29.700 -0.172 0.000 0.756 191 E HN 0.609 nan 8.360 nan 0.000 0.477 192 Y N -0.067 120.237 120.300 0.005 0.000 2.153 192 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 192 Y C 2.246 178.148 175.900 0.003 0.000 1.127 192 Y CA 0.371 58.474 58.100 0.005 0.000 1.131 192 Y CB -0.689 37.775 38.460 0.007 0.000 0.995 192 Y HN 0.173 nan 8.280 nan 0.000 0.505 193 C N 1.808 121.210 119.300 0.170 0.000 2.428 193 C HA 0.064 4.524 4.460 -0.000 0.000 0.347 193 C C 2.080 177.108 174.990 0.063 0.000 1.345 193 C CA 0.128 59.197 59.018 0.085 0.000 1.586 193 C CB -2.560 25.216 27.740 0.059 0.000 1.638 193 C HN 0.470 nan 8.230 nan 0.000 0.597 194 R N 0.309 120.856 120.500 0.078 0.000 2.280 194 R HA 0.051 4.391 4.340 -0.000 0.000 0.195 194 R C -0.071 176.256 176.300 0.045 0.000 0.935 194 R CA 0.724 56.856 56.100 0.053 0.000 1.033 194 R CB -0.227 30.105 30.300 0.053 0.000 0.964 194 R HN 0.362 nan 8.270 nan 0.000 0.489 195 T N 3.426 118.010 114.554 0.050 0.000 3.133 195 T HA 0.289 4.639 4.350 -0.000 0.000 0.368 195 T C -2.442 172.267 174.700 0.014 0.000 1.190 195 T CA -1.326 60.792 62.100 0.029 0.000 1.282 195 T CB 1.538 70.425 68.868 0.031 0.000 1.042 195 T HN 0.151 nan 8.240 nan 0.000 0.536 196 P HA 0.076 nan 4.420 nan 0.000 0.272 196 P C 0.413 177.705 177.300 -0.014 0.000 1.243 196 P CA -0.443 62.657 63.100 -0.000 0.000 0.803 196 P CB 0.532 32.233 31.700 0.001 0.000 0.974 197 C N 0.216 119.504 119.300 -0.020 0.000 2.605 197 C HA 0.444 4.904 4.460 -0.000 0.000 0.404 197 C C 0.257 175.232 174.990 -0.025 0.000 1.284 197 C CA 0.152 59.153 59.018 -0.029 0.000 2.199 197 C CB -0.622 27.099 27.740 -0.032 0.000 2.647 197 C HN 0.623 nan 8.230 nan 0.000 0.604 198 T N 4.246 118.783 114.554 -0.028 0.000 2.829 198 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 198 T C -0.908 173.775 174.700 -0.028 0.000 0.999 198 T CA -0.361 61.724 62.100 -0.024 0.000 0.983 198 T CB 1.506 70.362 68.868 -0.021 0.000 0.968 198 T HN 0.742 nan 8.240 nan 0.000 0.446 199 V N 2.395 122.293 119.914 -0.027 0.000 2.711 199 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 199 V C -0.649 175.428 176.094 -0.028 0.000 1.097 199 V CA -0.940 61.341 62.300 -0.032 0.000 0.906 199 V CB 2.454 34.255 31.823 -0.036 0.000 1.015 199 V HN 0.947 nan 8.190 nan 0.000 0.427 200 S N 3.073 118.756 115.700 -0.029 0.000 2.461 200 S HA 0.384 4.854 4.470 -0.000 0.000 0.322 200 S C -0.364 174.220 174.600 -0.026 0.000 1.063 200 S CA -0.408 57.778 58.200 -0.023 0.000 1.120 200 S CB 0.722 63.912 63.200 -0.017 0.000 0.968 200 S HN 0.759 nan 8.310 nan 0.000 0.467 201 c N 4.457 123.042 118.600 -0.025 0.000 2.258 201 c HA 0.390 4.960 4.570 -0.000 0.000 0.321 201 c C 0.284 174.363 174.090 -0.018 0.000 1.168 201 c CA -1.436 54.876 56.329 -0.027 0.000 1.531 201 c CB -0.812 41.675 42.510 -0.038 0.000 2.095 201 c HN 0.715 nan 8.230 nan 0.000 0.449 202 N N 3.017 121.715 118.700 -0.003 0.000 2.420 202 N HA 0.232 4.972 4.740 -0.000 0.000 0.262 202 N C -0.240 175.260 175.510 -0.016 0.000 1.144 202 N CA -0.211 52.838 53.050 -0.002 0.000 0.952 202 N CB 0.665 39.160 38.487 0.014 0.000 1.081 202 N HN 0.487 nan 8.380 nan 0.000 0.480 203 I N 3.842 124.400 120.570 -0.019 0.000 2.662 203 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 203 I C -1.649 174.457 176.117 -0.017 0.000 1.161 203 I CA -1.185 60.101 61.300 -0.023 0.000 1.415 203 I CB -0.566 37.428 38.000 -0.010 0.000 1.385 203 I HN 0.283 nan 8.210 nan 0.000 0.552 204 P HA 0.089 nan 4.420 nan 0.000 0.271 204 P C 0.921 178.249 177.300 0.046 0.000 1.216 204 P CA -0.341 62.763 63.100 0.007 0.000 0.776 204 P CB 0.750 32.465 31.700 0.025 0.000 0.881 205 V N 2.685 122.617 119.914 0.029 0.000 2.427 205 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 205 V C 1.410 177.518 176.094 0.024 0.000 1.051 205 V CA 1.036 63.347 62.300 0.018 0.000 1.048 205 V CB -0.607 31.218 31.823 0.003 0.000 0.666 205 V HN 0.468 nan 8.190 nan 0.000 0.456 206 V N 1.034 120.973 119.914 0.041 0.000 2.599 206 V HA 0.352 4.472 4.120 -0.000 0.000 0.300 206 V C 0.052 176.147 176.094 0.002 0.000 1.034 206 V CA 0.901 63.208 62.300 0.011 0.000 1.115 206 V CB 1.028 32.855 31.823 0.006 0.000 0.934 206 V HN 0.456 nan 8.190 nan 0.000 0.485 207 S N 3.774 119.450 115.700 -0.039 0.000 2.588 207 S HA 0.973 5.443 4.470 -0.000 0.000 0.275 207 S C -0.253 174.297 174.600 -0.083 0.000 1.130 207 S CA 0.147 58.313 58.200 -0.056 0.000 0.855 207 S CB 1.767 64.945 63.200 -0.037 0.000 1.116 207 S HN 1.585 nan 8.310 nan 0.000 0.472 208 G N 1.760 110.500 108.800 -0.101 0.000 2.664 208 G HA2 0.373 4.333 3.960 -0.000 0.000 0.303 208 G HA3 0.373 4.333 3.960 -0.000 0.000 0.303 208 G C -0.571 174.269 174.900 -0.100 0.000 1.243 208 G CA -0.519 44.523 45.100 -0.096 0.000 0.826 208 G HN 0.612 nan 8.290 nan 0.000 0.498 209 K N -0.137 120.212 120.400 -0.084 0.000 2.168 209 K HA 0.284 4.604 4.320 -0.000 0.000 0.201 209 K C 0.548 177.098 176.600 -0.083 0.000 1.049 209 K CA 0.896 57.138 56.287 -0.075 0.000 0.974 209 K CB 0.275 32.752 32.500 -0.039 0.000 0.792 209 K HN 0.546 nan 8.250 nan 0.000 0.463 210 E N -1.159 118.996 120.200 -0.076 0.000 2.440 210 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 210 E C 0.197 176.742 176.600 -0.093 0.000 0.938 210 E CA -0.845 55.517 56.400 -0.063 0.000 0.831 210 E CB 1.142 30.816 29.700 -0.043 0.000 1.456 210 E HN -0.062 nan 8.360 nan 0.000 0.427 211 c N 0.383 118.937 118.600 -0.075 0.000 2.446 211 c HA -0.060 4.510 4.570 -0.000 0.000 0.279 211 c C 2.411 176.416 174.090 -0.142 0.000 1.366 211 c CA 0.711 56.970 56.329 -0.117 0.000 1.763 211 c CB -0.815 41.669 42.510 -0.043 0.000 1.929 211 c HN 0.885 nan 8.230 nan 0.000 0.509 212 E N 2.012 122.139 120.200 -0.121 0.000 2.049 212 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 212 E C 1.890 178.427 176.600 -0.105 0.000 1.007 212 E CA 1.845 58.173 56.400 -0.121 0.000 0.809 212 E CB -0.368 29.276 29.700 -0.093 0.000 0.749 212 E HN 0.625 nan 8.360 nan 0.000 0.450 213 E N -0.080 120.062 120.200 -0.096 0.000 2.031 213 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 213 E C 2.274 178.797 176.600 -0.129 0.000 0.994 213 E CA 1.497 57.842 56.400 -0.092 0.000 0.800 213 E CB -0.238 29.414 29.700 -0.079 0.000 0.752 213 E HN 0.391 nan 8.360 nan 0.000 0.447 214 I N 1.004 121.463 120.570 -0.186 0.000 2.145 214 I HA -0.329 3.841 4.170 -0.000 0.000 0.244 214 I C 2.669 178.649 176.117 -0.228 0.000 1.075 214 I CA 1.147 62.288 61.300 -0.264 0.000 1.332 214 I CB -0.355 37.356 38.000 -0.482 0.000 1.033 214 I HN 0.221 nan 8.210 nan 0.000 0.410 215 I N 0.709 121.160 120.570 -0.199 0.000 2.361 215 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 215 I C 2.206 178.266 176.117 -0.095 0.000 1.133 215 I CA 1.520 62.739 61.300 -0.136 0.000 1.413 215 I CB -0.126 37.811 38.000 -0.105 0.000 1.073 215 I HN 0.130 nan 8.210 nan 0.000 0.424 216 R N 0.388 120.833 120.500 -0.091 0.000 2.363 216 R HA 0.079 4.419 4.340 -0.000 0.000 0.236 216 R C 0.685 176.946 176.300 -0.066 0.000 0.966 216 R CA 0.152 56.212 56.100 -0.068 0.000 1.100 216 R CB 0.078 30.342 30.300 -0.060 0.000 1.125 216 R HN 0.279 nan 8.270 nan 0.000 0.514 217 K N -0.546 119.807 120.400 -0.080 0.000 2.619 217 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 217 K C 0.186 176.747 176.600 -0.065 0.000 1.090 217 K CA 0.195 56.439 56.287 -0.071 0.000 1.063 217 K CB 1.761 34.212 32.500 -0.083 0.000 0.810 217 K HN 0.249 nan 8.250 nan 0.000 0.506 218 G N 0.825 109.589 108.800 -0.061 0.000 2.140 218 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.211 218 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.211 218 G C 0.179 175.054 174.900 -0.043 0.000 1.013 218 G CA -0.274 44.800 45.100 -0.044 0.000 0.705 218 G HN 0.365 nan 8.290 nan 0.000 0.508 219 G N -0.153 108.600 108.800 -0.078 0.000 2.977 219 G HA2 0.570 4.530 3.960 -0.000 0.000 0.306 219 G HA3 0.570 4.530 3.960 -0.000 0.000 0.306 219 G C 0.686 175.576 174.900 -0.017 0.000 0.885 219 G CA 0.456 45.505 45.100 -0.085 0.000 1.649 219 G HN 0.536 nan 8.290 nan 0.000 0.514 220 E N 0.992 121.207 120.200 0.025 0.000 2.011 220 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 220 E C 1.696 178.338 176.600 0.070 0.000 0.980 220 E CA 0.890 57.309 56.400 0.032 0.000 0.814 220 E CB -0.309 29.400 29.700 0.015 0.000 0.775 220 E HN 0.543 nan 8.360 nan 0.000 0.454 221 T N 0.625 115.225 114.554 0.077 0.000 2.908 221 T HA 0.015 4.365 4.350 -0.000 0.000 0.325 221 T C 0.619 175.407 174.700 0.146 0.000 1.092 221 T CA -0.082 62.069 62.100 0.085 0.000 1.125 221 T CB 0.866 69.743 68.868 0.016 0.000 1.016 221 T HN 0.102 nan 8.240 nan 0.000 0.550 222 S N 0.941 116.707 115.700 0.111 0.000 3.208 222 S HA 0.296 4.766 4.470 -0.000 0.000 0.195 222 S C 0.151 174.689 174.600 -0.102 0.000 1.394 222 S CA -0.987 57.255 58.200 0.071 0.000 1.127 222 S CB -0.689 62.576 63.200 0.109 0.000 1.282 222 S HN 0.909 nan 8.310 nan 0.000 0.513 223 E N 1.235 121.307 120.200 -0.213 0.000 2.518 223 E HA 0.662 5.012 4.350 -0.000 0.000 0.248 223 E C -0.014 176.142 176.600 -0.740 0.000 1.028 223 E CA -1.344 54.815 56.400 -0.403 0.000 0.922 223 E CB 0.416 30.006 29.700 -0.182 0.000 1.299 223 E HN 0.468 nan 8.360 nan 0.000 0.457 224 M N -0.383 118.866 119.600 -0.585 0.000 2.291 224 M HA 0.447 4.927 4.480 -0.000 0.000 0.324 224 M C -1.364 174.632 176.300 -0.506 0.000 1.148 224 M CA 0.029 55.089 55.300 -0.400 0.000 1.104 224 M CB 0.546 33.068 32.600 -0.129 0.000 1.483 224 M HN 0.553 nan 8.290 nan 0.000 0.467 225 Y N 0.579 120.821 120.300 -0.097 0.000 2.805 225 Y HA 0.786 5.336 4.550 -0.000 0.000 0.323 225 Y C -1.412 174.436 175.900 -0.086 0.000 1.279 225 Y CA -1.186 56.865 58.100 -0.083 0.000 1.103 225 Y CB 1.557 39.963 38.460 -0.089 0.000 1.324 225 Y HN 0.784 nan 8.280 nan 0.000 0.498 226 L N 3.338 124.622 121.223 0.102 0.000 2.372 226 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 226 L C -1.042 175.768 176.870 -0.100 0.000 0.988 226 L CA -0.599 54.223 54.840 -0.030 0.000 0.833 226 L CB 0.754 42.801 42.059 -0.020 0.000 1.236 226 L HN 0.526 nan 8.230 nan 0.000 0.410 227 I N 1.345 121.763 120.570 -0.254 0.000 3.067 227 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 227 I C -0.934 174.964 176.117 -0.365 0.000 1.073 227 I CA -0.827 60.303 61.300 -0.283 0.000 1.016 227 I CB 2.183 40.017 38.000 -0.277 0.000 1.227 227 I HN 0.782 nan 8.210 nan 0.000 0.456 228 Q N 3.188 122.855 119.800 -0.223 0.000 3.429 228 Q HA 0.370 4.710 4.340 -0.000 0.000 0.237 228 Q C -2.269 173.690 176.000 -0.069 0.000 0.932 228 Q CA -1.616 54.105 55.803 -0.136 0.000 0.731 228 Q CB 1.458 30.155 28.738 -0.067 0.000 1.383 228 Q HN 0.534 nan 8.270 nan 0.000 0.446 229 P HA -0.066 nan 4.420 nan 0.000 0.229 229 P C -0.481 176.834 177.300 0.026 0.000 1.150 229 P CA 1.040 64.143 63.100 0.005 0.000 0.765 229 P CB 0.340 32.076 31.700 0.059 0.000 0.783 230 D N -2.535 117.885 120.400 0.033 0.000 2.706 230 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 230 D C 0.663 176.982 176.300 0.030 0.000 1.241 230 D CA -0.475 53.545 54.000 0.034 0.000 0.784 230 D CB 0.995 41.824 40.800 0.048 0.000 1.521 230 D HN -0.388 nan 8.370 nan 0.000 0.461 231 S N 0.739 116.452 115.700 0.022 0.000 2.447 231 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 231 S C 0.886 175.501 174.600 0.025 0.000 1.006 231 S CA 1.066 59.277 58.200 0.019 0.000 0.957 231 S CB -0.014 63.194 63.200 0.013 0.000 0.773 231 S HN 0.341 nan 8.310 nan 0.000 0.507 232 S N 0.737 116.456 115.700 0.031 0.000 2.526 232 S HA 0.466 4.936 4.470 -0.000 0.000 0.247 232 S C -0.575 174.052 174.600 0.045 0.000 1.076 232 S CA -0.288 57.933 58.200 0.034 0.000 1.105 232 S CB 0.687 63.904 63.200 0.029 0.000 0.793 232 S HN 0.337 nan 8.310 nan 0.000 0.458 233 V N 1.584 121.532 119.914 0.057 0.000 2.817 233 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 233 V C -0.754 175.400 176.094 0.100 0.000 1.151 233 V CA -1.126 61.223 62.300 0.082 0.000 0.929 233 V CB 1.870 33.759 31.823 0.110 0.000 1.030 233 V HN 0.302 nan 8.190 nan 0.000 0.427 234 K N 7.011 127.473 120.400 0.104 0.000 2.472 234 K HA 0.223 4.543 4.320 -0.000 0.000 0.280 234 K C -2.380 174.330 176.600 0.184 0.000 1.028 234 K CA -0.767 55.586 56.287 0.110 0.000 1.045 234 K CB 0.703 33.259 32.500 0.093 0.000 0.902 234 K HN 0.475 nan 8.250 nan 0.000 0.478 235 P HA 0.008 nan 4.420 nan 0.000 0.269 235 P C -1.482 175.884 177.300 0.110 0.000 1.209 235 P CA 0.243 63.354 63.100 0.020 0.000 0.776 235 P CB 0.209 31.889 31.700 -0.034 0.000 0.876 236 Y N -0.925 119.374 120.300 -0.003 0.000 2.524 236 Y HA 0.598 5.148 4.550 -0.000 0.000 0.347 236 Y C 0.480 176.371 175.900 -0.016 0.000 1.005 236 Y CA -1.692 56.400 58.100 -0.013 0.000 1.025 236 Y CB 0.907 39.356 38.460 -0.019 0.000 1.275 236 Y HN 0.272 nan 8.280 nan 0.000 0.460 237 R N 1.241 121.801 120.500 0.100 0.000 3.073 237 R HA 0.639 4.979 4.340 -0.000 0.000 0.290 237 R C -0.696 175.643 176.300 0.065 0.000 1.130 237 R CA -0.349 55.765 56.100 0.023 0.000 1.186 237 R CB 0.094 30.387 30.300 -0.012 0.000 1.166 237 R HN 0.835 nan 8.270 nan 0.000 0.563 238 V N -1.628 118.298 119.914 0.020 0.000 2.934 238 V HA 0.151 4.271 4.120 -0.000 0.000 0.272 238 V C -2.187 173.994 176.094 0.144 0.000 1.910 238 V CA -0.949 61.393 62.300 0.071 0.000 0.906 238 V CB 1.373 33.299 31.823 0.171 0.000 1.365 238 V HN 0.711 nan 8.190 nan 0.000 0.418 239 Y N 3.153 123.537 120.300 0.140 0.000 2.352 239 Y HA 0.770 5.320 4.550 -0.000 0.000 0.339 239 Y C -0.111 175.929 175.900 0.233 0.000 0.992 239 Y CA -0.401 57.806 58.100 0.179 0.000 1.100 239 Y CB 1.646 40.244 38.460 0.230 0.000 1.192 239 Y HN 0.874 nan 8.280 nan 0.000 0.458 240 c N 5.705 124.336 118.600 0.052 0.000 2.281 240 c HA 0.254 4.824 4.570 -0.000 0.000 0.323 240 c C -0.435 173.740 174.090 0.140 0.000 1.270 240 c CA -0.881 55.552 56.329 0.172 0.000 1.559 240 c CB -0.162 42.444 42.510 0.159 0.000 2.239 240 c HN 0.836 nan 8.230 nan 0.000 0.488 241 D N 3.591 124.171 120.400 0.299 0.000 2.317 241 D HA 0.322 4.962 4.640 -0.000 0.000 0.252 241 D C 0.047 176.488 176.300 0.234 0.000 1.174 241 D CA 0.194 54.378 54.000 0.307 0.000 0.866 241 D CB 0.571 41.578 40.800 0.344 0.000 1.127 241 D HN 0.373 nan 8.370 nan 0.000 0.467 242 M N 4.128 123.834 119.600 0.178 0.000 3.003 242 M HA 0.251 4.731 4.480 -0.000 0.000 0.221 242 M C -0.256 176.120 176.300 0.127 0.000 1.126 242 M CA -0.197 55.183 55.300 0.134 0.000 0.778 242 M CB 0.013 32.673 32.600 0.101 0.000 1.380 242 M HN 0.487 nan 8.290 nan 0.000 0.508 243 N N -0.647 118.146 118.700 0.154 0.000 2.323 243 N HA 0.026 4.766 4.740 -0.000 0.000 0.318 243 N C -0.354 175.235 175.510 0.131 0.000 0.772 243 N CA 0.383 53.506 53.050 0.121 0.000 0.619 243 N CB 0.655 39.203 38.487 0.101 0.000 2.293 243 N HN 0.170 nan 8.380 nan 0.000 1.086 244 T N 1.844 116.488 114.554 0.150 0.000 2.817 244 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 244 T C -0.469 174.359 174.700 0.213 0.000 0.958 244 T CA 0.421 62.587 62.100 0.111 0.000 1.157 244 T CB 0.506 69.378 68.868 0.006 0.000 0.898 244 T HN 0.265 nan 8.240 nan 0.000 0.536 245 E N 3.573 123.869 120.200 0.160 0.000 2.596 245 E HA -0.360 3.990 4.350 -0.000 0.000 0.154 245 E C 0.929 177.715 176.600 0.309 0.000 1.849 245 E CA 0.532 57.069 56.400 0.227 0.000 0.629 245 E CB -0.962 28.890 29.700 0.253 0.000 1.066 245 E HN 0.841 nan 8.360 nan 0.000 0.334 246 N N 0.326 119.133 118.700 0.177 0.000 2.649 246 N HA -0.249 4.491 4.740 -0.000 0.000 0.214 246 N C 0.357 175.926 175.510 0.098 0.000 1.042 246 N CA 2.419 55.540 53.050 0.118 0.000 1.906 246 N CB -1.261 37.286 38.487 0.100 0.000 0.898 246 N HN 1.404 nan 8.380 nan 0.000 0.532 247 G N -1.487 107.417 108.800 0.174 0.000 2.722 247 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 247 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 247 G C 0.559 175.465 174.900 0.010 0.000 1.282 247 G CA 0.740 45.930 45.100 0.150 0.000 0.817 247 G HN 1.428 nan 8.290 nan 0.000 0.605 248 G N -0.934 107.882 108.800 0.026 0.000 2.151 248 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.156 248 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.156 248 G C 0.190 174.991 174.900 -0.165 0.000 1.017 248 G CA 0.456 45.499 45.100 -0.095 0.000 0.686 248 G HN 1.434 nan 8.290 nan 0.000 0.503 249 W N 0.991 122.312 121.300 0.036 0.000 2.315 249 W HA 0.569 5.229 4.660 0.000 0.000 0.316 249 W C 0.674 177.235 176.519 0.070 0.000 1.211 249 W CA -0.108 57.263 57.345 0.044 0.000 1.201 249 W CB 1.220 30.704 29.460 0.039 0.000 1.184 249 W HN 0.069 nan 8.180 nan 0.000 0.544 250 T N 3.002 117.725 114.554 0.283 0.000 2.875 250 T HA 0.222 4.572 4.350 -0.000 0.000 0.307 250 T C 0.007 174.864 174.700 0.262 0.000 1.013 250 T CA -0.661 61.574 62.100 0.226 0.000 0.970 250 T CB -0.146 68.808 68.868 0.143 0.000 0.986 250 T HN 0.097 nan 8.240 nan 0.000 0.536 251 V N 4.606 124.698 119.914 0.297 0.000 2.540 251 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 251 V C 1.197 177.381 176.094 0.149 0.000 1.024 251 V CA 0.231 62.660 62.300 0.216 0.000 1.105 251 V CB 0.404 32.386 31.823 0.265 0.000 0.938 251 V HN 0.769 nan 8.190 nan 0.000 0.482 252 I N 2.680 123.246 120.570 -0.008 0.000 4.032 252 I HA 0.231 4.401 4.170 -0.000 0.000 0.313 252 I C 0.573 176.461 176.117 -0.381 0.000 1.272 252 I CA 0.998 62.212 61.300 -0.143 0.000 1.307 252 I CB 0.358 38.291 38.000 -0.111 0.000 1.155 252 I HN 0.705 nan 8.210 nan 0.000 0.431 253 Q N 1.019 120.653 119.800 -0.277 0.000 2.377 253 Q HA 0.348 4.688 4.340 -0.000 0.000 0.279 253 Q C -1.856 174.021 176.000 -0.205 0.000 1.049 253 Q CA -0.560 55.133 55.803 -0.182 0.000 0.825 253 Q CB 2.118 31.021 28.738 0.276 0.000 1.401 253 Q HN 0.240 nan 8.270 nan 0.000 0.404 254 N N 1.232 119.816 118.700 -0.194 0.000 2.555 254 N HA 0.456 5.196 4.740 -0.000 0.000 0.265 254 N C -1.892 173.579 175.510 -0.065 0.000 1.135 254 N CA -0.350 52.609 53.050 -0.151 0.000 0.925 254 N CB 1.366 39.714 38.487 -0.231 0.000 1.662 254 N HN 0.504 nan 8.380 nan 0.000 0.489 255 R N 1.599 122.054 120.500 -0.075 0.000 2.795 255 R HA 0.484 4.824 4.340 -0.000 0.000 0.275 255 R C -0.315 175.959 176.300 -0.044 0.000 0.981 255 R CA -0.429 55.639 56.100 -0.053 0.000 0.917 255 R CB 1.784 32.054 30.300 -0.051 0.000 1.202 255 R HN 0.925 nan 8.270 nan 0.000 0.469 256 Q N -0.875 118.855 119.800 -0.116 0.000 1.457 256 Q HA 0.022 4.362 4.340 -0.000 0.000 0.152 256 Q C -0.377 175.351 176.000 -0.454 0.000 0.657 256 Q CA 0.210 55.910 55.803 -0.172 0.000 0.669 256 Q CB 0.394 29.040 28.738 -0.154 0.000 1.155 256 Q HN 0.584 nan 8.270 nan 0.000 0.353 257 D N -0.482 119.464 120.400 -0.756 0.000 2.489 257 D HA 0.129 4.769 4.640 -0.000 0.000 0.343 257 D C 1.069 176.802 176.300 -0.944 0.000 1.295 257 D CA 0.558 54.001 54.000 -0.928 0.000 0.908 257 D CB -0.041 40.485 40.800 -0.457 0.000 1.382 257 D HN 0.445 nan 8.370 nan 0.000 0.468 258 G N 1.352 109.685 108.800 -0.779 0.000 2.179 258 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 258 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 258 G C 1.159 175.969 174.900 -0.149 0.000 1.010 258 G CA 1.186 46.096 45.100 -0.317 0.000 0.736 258 G HN 0.892 nan 8.290 nan 0.000 0.513 259 S N -1.917 113.693 115.700 -0.150 0.000 2.462 259 S HA 0.173 4.643 4.470 -0.000 0.000 0.243 259 S C 1.001 175.593 174.600 -0.014 0.000 1.003 259 S CA 1.489 59.637 58.200 -0.086 0.000 0.970 259 S CB -0.243 62.907 63.200 -0.083 0.000 0.762 259 S HN 1.885 nan 8.310 nan 0.000 0.510 260 V N -1.465 118.483 119.914 0.055 0.000 2.888 260 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 260 V C -1.300 174.900 176.094 0.178 0.000 1.114 260 V CA -1.347 60.996 62.300 0.072 0.000 0.940 260 V CB 1.651 33.481 31.823 0.012 0.000 1.021 260 V HN 0.038 nan 8.190 nan 0.000 0.426 261 D N 1.635 122.100 120.400 0.109 0.000 2.317 261 D HA 0.454 5.094 4.640 -0.000 0.000 0.252 261 D C 0.048 176.425 176.300 0.127 0.000 1.174 261 D CA -0.095 53.987 54.000 0.136 0.000 0.866 261 D CB 0.964 41.772 40.800 0.013 0.000 1.127 261 D HN 0.454 nan 8.370 nan 0.000 0.467 262 F N 1.416 121.429 119.950 0.105 0.000 2.727 262 F HA 0.276 4.803 4.527 -0.000 0.000 0.302 262 F C 2.148 177.967 175.800 0.032 0.000 1.097 262 F CA -0.286 57.828 58.000 0.190 0.000 1.330 262 F CB 0.513 39.670 39.000 0.263 0.000 1.084 262 F HN 0.503 nan 8.300 nan 0.000 0.578 263 G N 1.156 109.990 108.800 0.057 0.000 3.414 263 G HA2 0.096 4.056 3.960 -0.000 0.000 0.258 263 G HA3 0.096 4.056 3.960 -0.000 0.000 0.258 263 G C 0.686 175.454 174.900 -0.220 0.000 1.348 263 G CA -0.412 44.618 45.100 -0.117 0.000 1.319 263 G HN 0.112 nan 8.290 nan 0.000 0.555 264 R N 0.011 120.411 120.500 -0.167 0.000 2.583 264 R HA 0.342 4.682 4.340 -0.000 0.000 0.268 264 R C 0.516 176.979 176.300 0.272 0.000 1.101 264 R CA -0.466 55.541 56.100 -0.155 0.000 1.180 264 R CB 1.020 30.903 30.300 -0.694 0.000 1.128 264 R HN 0.166 nan 8.270 nan 0.000 0.568 265 K N 0.342 120.947 120.400 0.342 0.000 2.400 265 K HA -0.088 4.232 4.320 -0.000 0.000 0.253 265 K C 1.237 178.103 176.600 0.443 0.000 1.076 265 K CA -0.161 56.368 56.287 0.403 0.000 0.887 265 K CB 0.141 32.758 32.500 0.196 0.000 1.168 265 K HN 0.585 nan 8.250 nan 0.000 0.505 266 W N 1.623 123.030 121.300 0.178 0.000 2.444 266 W HA -0.158 4.502 4.660 -0.000 0.000 0.308 266 W C 1.429 178.109 176.519 0.269 0.000 1.183 266 W CA 1.791 59.270 57.345 0.223 0.000 1.340 266 W CB -0.588 28.959 29.460 0.146 0.000 1.138 266 W HN 0.701 nan 8.180 nan 0.000 0.510 267 D N 0.447 121.164 120.400 0.528 0.000 2.106 267 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 267 D C -0.723 175.670 176.300 0.155 0.000 0.997 267 D CA 2.641 56.843 54.000 0.336 0.000 0.834 267 D CB -1.168 39.793 40.800 0.268 0.000 0.956 267 D HN -0.004 nan 8.370 nan 0.000 0.448 268 P HA -0.152 nan 4.420 nan 0.000 0.220 268 P C 0.557 177.867 177.300 0.017 0.000 1.144 268 P CA 1.075 64.152 63.100 -0.038 0.000 0.800 268 P CB -0.105 31.435 31.700 -0.267 0.000 0.772 269 Y N -0.561 119.763 120.300 0.039 0.000 2.475 269 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 269 Y C 2.381 178.278 175.900 -0.005 0.000 1.121 269 Y CA 1.032 59.185 58.100 0.088 0.000 1.257 269 Y CB -0.195 38.283 38.460 0.029 0.000 1.026 269 Y HN -0.105 nan 8.280 nan 0.000 0.555 270 K N -0.376 120.028 120.400 0.007 0.000 2.137 270 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 270 K C 1.733 178.347 176.600 0.023 0.000 1.052 270 K CA 0.848 57.093 56.287 -0.071 0.000 0.961 270 K CB 0.171 32.682 32.500 0.018 0.000 0.741 270 K HN 0.179 nan 8.250 nan 0.000 0.452 271 Q N 0.043 119.884 119.800 0.069 0.000 2.096 271 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 271 Q C 0.555 176.580 176.000 0.042 0.000 0.964 271 Q CA 1.217 57.050 55.803 0.050 0.000 0.838 271 Q CB 0.441 29.217 28.738 0.064 0.000 0.906 271 Q HN 0.490 nan 8.270 nan 0.000 0.444 272 G N 0.879 109.762 108.800 0.138 0.000 2.592 272 G HA2 0.080 4.040 3.960 -0.000 0.000 0.685 272 G HA3 0.080 4.040 3.960 -0.000 0.000 0.685 272 G C -0.962 174.078 174.900 0.233 0.000 1.278 272 G CA -0.408 44.791 45.100 0.165 0.000 0.822 272 G HN 0.238 nan 8.290 nan 0.000 0.652 273 F N -0.250 119.698 119.950 -0.003 0.000 2.741 273 F HA 0.933 5.460 4.527 -0.000 0.000 0.313 273 F C 0.601 176.362 175.800 -0.065 0.000 1.153 273 F CA -0.008 57.939 58.000 -0.088 0.000 0.931 273 F CB 1.309 40.184 39.000 -0.208 0.000 1.335 273 F HN 2.520 nan 8.300 nan 0.000 0.460 274 G N 1.488 110.262 108.800 -0.044 0.000 2.549 274 G HA2 0.015 3.975 3.960 -0.000 0.000 0.404 274 G HA3 0.015 3.975 3.960 -0.000 0.000 0.404 274 G C -2.133 172.738 174.900 -0.049 0.000 1.292 274 G CA -0.863 44.154 45.100 -0.140 0.000 0.935 274 G HN 0.942 nan 8.290 nan 0.000 0.512 275 N N 0.958 119.646 118.700 -0.020 0.000 2.476 275 N HA 0.383 5.123 4.740 -0.000 0.000 0.257 275 N C 1.747 177.199 175.510 -0.097 0.000 0.970 275 N CA 0.198 53.219 53.050 -0.049 0.000 0.938 275 N CB 1.679 40.151 38.487 -0.025 0.000 1.144 275 N HN 0.809 nan 8.380 nan 0.000 0.500 276 V N 0.368 120.107 119.914 -0.292 0.000 2.392 276 V HA 0.049 4.169 4.120 -0.000 0.000 0.249 276 V C 0.957 176.968 176.094 -0.138 0.000 1.059 276 V CA 1.316 63.290 62.300 -0.544 0.000 1.051 276 V CB -0.976 30.576 31.823 -0.452 0.000 0.658 276 V HN 0.713 nan 8.190 nan 0.000 0.455 277 A N -0.502 122.292 122.820 -0.043 0.000 2.581 277 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 277 A C -0.322 177.260 177.584 -0.002 0.000 1.035 277 A CA 0.074 52.143 52.037 0.054 0.000 0.684 277 A CB 0.830 19.934 19.000 0.173 0.000 1.282 277 A HN 0.575 nan 8.150 nan 0.000 0.417 278 T N -0.585 113.964 114.554 -0.007 0.000 2.940 278 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 278 T C 0.194 174.852 174.700 -0.069 0.000 1.045 278 T CA -0.674 61.401 62.100 -0.040 0.000 1.018 278 T CB 0.806 69.647 68.868 -0.045 0.000 1.151 278 T HN 0.638 nan 8.240 nan 0.000 0.529 279 N N 0.260 118.910 118.700 -0.084 0.000 2.297 279 N HA 0.277 5.017 4.740 -0.000 0.000 0.232 279 N C -0.155 175.264 175.510 -0.152 0.000 1.311 279 N CA 0.048 53.022 53.050 -0.125 0.000 0.897 279 N CB 0.208 38.640 38.487 -0.092 0.000 1.137 279 N HN 0.717 nan 8.380 nan 0.000 0.449 280 T N 0.928 115.350 114.554 -0.219 0.000 3.390 280 T HA 0.166 4.516 4.350 -0.000 0.000 0.315 280 T C -1.282 173.343 174.700 -0.125 0.000 1.799 280 T CA -0.490 61.488 62.100 -0.204 0.000 1.553 280 T CB -0.543 68.110 68.868 -0.358 0.000 1.002 280 T HN 0.418 nan 8.240 nan 0.000 0.715 281 D N 2.116 122.467 120.400 -0.082 0.000 3.003 281 D HA -0.170 4.470 4.640 -0.000 0.000 0.223 281 D C 1.353 177.630 176.300 -0.038 0.000 1.204 281 D CA 2.018 55.989 54.000 -0.049 0.000 0.828 281 D CB -1.274 39.505 40.800 -0.035 0.000 0.918 281 D HN 0.893 nan 8.370 nan 0.000 0.401 282 G N 0.596 109.374 108.800 -0.037 0.000 2.420 282 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 282 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 282 G C 0.434 175.327 174.900 -0.011 0.000 1.117 282 G CA 0.282 45.371 45.100 -0.019 0.000 0.657 282 G HN 0.532 nan 8.290 nan 0.000 0.512 283 K N 1.771 122.159 120.400 -0.021 0.000 2.451 283 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 283 K C 1.520 178.126 176.600 0.009 0.000 1.020 283 K CA 0.314 56.615 56.287 0.023 0.000 1.008 283 K CB 0.510 33.027 32.500 0.028 0.000 0.917 283 K HN 0.609 nan 8.250 nan 0.000 0.478 284 N N 2.190 120.949 118.700 0.099 0.000 2.192 284 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 284 N C 0.397 175.974 175.510 0.112 0.000 1.013 284 N CA 1.402 54.505 53.050 0.088 0.000 0.863 284 N CB -0.509 38.034 38.487 0.092 0.000 0.990 284 N HN 0.561 nan 8.380 nan 0.000 0.430 285 Y N -1.024 119.248 120.300 -0.047 0.000 2.408 285 Y HA 0.606 5.156 4.550 -0.000 0.000 0.324 285 Y C -0.315 175.547 175.900 -0.064 0.000 1.302 285 Y CA -2.889 55.168 58.100 -0.070 0.000 1.384 285 Y CB 0.165 38.568 38.460 -0.096 0.000 1.367 285 Y HN -0.105 nan 8.280 nan 0.000 0.525 286 c N 2.335 120.838 118.600 -0.163 0.000 2.225 286 c HA 0.505 5.075 4.570 -0.000 0.000 0.323 286 c C 1.413 175.375 174.090 -0.213 0.000 1.164 286 c CA 0.098 56.300 56.329 -0.211 0.000 1.565 286 c CB -0.282 42.176 42.510 -0.086 0.000 2.124 286 c HN 1.123 nan 8.230 nan 0.000 0.461 287 G N 2.487 111.085 108.800 -0.338 0.000 2.510 287 G HA2 0.148 4.108 3.960 -0.000 0.000 0.212 287 G HA3 0.148 4.108 3.960 -0.000 0.000 0.212 287 G C 0.560 175.536 174.900 0.127 0.000 1.151 287 G CA 0.089 45.108 45.100 -0.136 0.000 0.817 287 G HN 0.614 nan 8.290 nan 0.000 0.534 288 L N 2.523 123.781 121.223 0.059 0.000 2.426 288 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 288 L C -0.938 176.008 176.870 0.128 0.000 1.169 288 L CA -1.707 53.185 54.840 0.086 0.000 0.836 288 L CB 1.329 43.379 42.059 -0.015 0.000 1.112 288 L HN 0.080 nan 8.230 nan 0.000 0.465 289 P HA -0.007 nan 4.420 nan 0.000 0.273 289 P C 0.522 177.751 177.300 -0.118 0.000 1.372 289 P CA 0.891 63.735 63.100 -0.427 0.000 0.736 289 P CB 0.439 31.809 31.700 -0.550 0.000 1.539 290 G N -3.384 105.367 108.800 -0.082 0.000 3.288 290 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.219 290 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.219 290 G C -0.676 174.254 174.900 0.050 0.000 0.944 290 G CA -0.028 45.066 45.100 -0.011 0.000 0.854 290 G HN 0.492 nan 8.290 nan 0.000 0.632 291 E N -1.438 118.808 120.200 0.077 0.000 7.516 291 E HA -0.091 4.259 4.350 -0.000 0.000 0.417 291 E C -0.307 176.398 176.600 0.176 0.000 0.487 291 E CA 1.321 57.789 56.400 0.113 0.000 0.890 291 E CB -0.949 28.840 29.700 0.149 0.000 0.951 291 E HN 1.623 nan 8.360 nan 0.000 0.265 292 Y N -0.362 119.934 120.300 -0.008 0.000 2.952 292 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 292 Y C -1.895 173.914 175.900 -0.152 0.000 1.388 292 Y CA -1.259 56.671 58.100 -0.283 0.000 1.097 292 Y CB 1.110 39.440 38.460 -0.217 0.000 1.732 292 Y HN 0.530 nan 8.280 nan 0.000 0.431 293 W N 3.935 124.991 121.300 -0.406 0.000 2.642 293 W HA 0.495 5.155 4.660 -0.000 0.000 0.304 293 W C -1.812 174.684 176.519 -0.038 0.000 1.023 293 W CA -0.846 56.333 57.345 -0.277 0.000 1.290 293 W CB 1.627 30.855 29.460 -0.386 0.000 1.190 293 W HN 0.871 nan 8.180 nan 0.000 0.374 294 L N 4.456 125.554 121.223 -0.208 0.000 2.489 294 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 294 L C 1.212 177.860 176.870 -0.369 0.000 1.259 294 L CA 1.281 56.024 54.840 -0.162 0.000 0.828 294 L CB 0.326 42.343 42.059 -0.070 0.000 1.094 294 L HN 0.531 nan 8.230 nan 0.000 0.524 295 G N 2.768 111.416 108.800 -0.254 0.000 2.202 295 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.251 295 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.251 295 G C 0.747 175.504 174.900 -0.238 0.000 1.219 295 G CA 0.376 45.358 45.100 -0.197 0.000 0.943 295 G HN 0.967 nan 8.290 nan 0.000 0.465 296 N N 1.814 120.401 118.700 -0.188 0.000 2.061 296 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 296 N C 1.440 176.824 175.510 -0.211 0.000 1.030 296 N CA 1.323 54.160 53.050 -0.355 0.000 0.856 296 N CB 0.031 37.960 38.487 -0.931 0.000 1.023 296 N HN 0.538 nan 8.380 nan 0.000 0.424 297 D N 0.791 121.154 120.400 -0.061 0.000 2.190 297 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 297 D C 1.677 177.973 176.300 -0.008 0.000 0.992 297 D CA 1.250 55.300 54.000 0.084 0.000 0.854 297 D CB -0.016 40.838 40.800 0.090 0.000 0.936 297 D HN 0.387 nan 8.370 nan 0.000 0.462 298 K N 0.280 120.611 120.400 -0.115 0.000 2.007 298 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 298 K C 2.403 178.946 176.600 -0.094 0.000 1.047 298 K CA 0.513 56.719 56.287 -0.135 0.000 0.937 298 K CB -0.065 32.227 32.500 -0.348 0.000 0.718 298 K HN 0.123 nan 8.250 nan 0.000 0.438 299 I N 1.753 122.229 120.570 -0.156 0.000 2.185 299 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 299 I C 2.707 178.741 176.117 -0.138 0.000 1.088 299 I CA 1.707 62.909 61.300 -0.164 0.000 1.347 299 I CB -0.767 37.097 38.000 -0.228 0.000 1.041 299 I HN 0.249 nan 8.210 nan 0.000 0.415 300 S N 0.329 115.994 115.700 -0.059 0.000 2.357 300 S HA -0.243 4.227 4.470 -0.000 0.000 0.221 300 S C 2.085 176.666 174.600 -0.031 0.000 1.031 300 S CA 0.975 59.164 58.200 -0.017 0.000 0.982 300 S CB -0.538 62.744 63.200 0.137 0.000 0.853 300 S HN 0.500 nan 8.310 nan 0.000 0.458 301 Q N 0.497 120.295 119.800 -0.002 0.000 2.096 301 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 301 Q C 2.165 178.158 176.000 -0.012 0.000 0.982 301 Q CA 1.467 57.273 55.803 0.005 0.000 0.850 301 Q CB -0.411 28.343 28.738 0.026 0.000 0.901 301 Q HN 0.529 nan 8.270 nan 0.000 0.422 302 L N 0.597 121.807 121.223 -0.022 0.000 1.971 302 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 302 L C 2.792 179.619 176.870 -0.072 0.000 1.072 302 L CA 2.632 57.456 54.840 -0.026 0.000 0.758 302 L CB -1.319 40.727 42.059 -0.022 0.000 0.889 302 L HN 0.456 nan 8.230 nan 0.000 0.433 303 T N -3.374 111.094 114.554 -0.143 0.000 2.867 303 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 303 T C 1.861 176.486 174.700 -0.124 0.000 1.057 303 T CA 0.774 62.758 62.100 -0.194 0.000 1.136 303 T CB -0.413 68.217 68.868 -0.397 0.000 0.874 303 T HN 0.233 nan 8.240 nan 0.000 0.466 304 R N 0.570 121.017 120.500 -0.087 0.000 2.346 304 R HA 0.314 4.654 4.340 -0.000 0.000 0.225 304 R C 0.300 176.585 176.300 -0.025 0.000 0.987 304 R CA 0.202 56.274 56.100 -0.047 0.000 1.106 304 R CB -0.214 30.071 30.300 -0.026 0.000 1.090 304 R HN 0.461 nan 8.270 nan 0.000 0.502 305 M N 0.450 120.033 119.600 -0.029 0.000 2.952 305 M HA 0.262 4.742 4.480 -0.000 0.000 0.259 305 M C -0.508 175.781 176.300 -0.018 0.000 1.306 305 M CA -0.371 54.922 55.300 -0.011 0.000 0.626 305 M CB 2.082 34.681 32.600 -0.001 0.000 1.423 305 M HN 0.236 nan 8.290 nan 0.000 0.459 306 G N 1.894 110.679 108.800 -0.026 0.000 2.484 306 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.685 306 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.685 306 G C -3.435 171.418 174.900 -0.078 0.000 1.294 306 G CA -1.252 43.818 45.100 -0.051 0.000 0.879 306 G HN 0.244 nan 8.290 nan 0.000 0.646 307 P HA 0.515 nan 4.420 nan 0.000 0.271 307 P C -0.169 177.102 177.300 -0.048 0.000 1.233 307 P CA 0.343 63.428 63.100 -0.025 0.000 0.789 307 P CB 1.115 32.832 31.700 0.028 0.000 0.951 308 T N -0.342 114.204 114.554 -0.013 0.000 2.853 308 T HA 0.420 4.770 4.350 -0.000 0.000 0.311 308 T C -0.663 174.001 174.700 -0.061 0.000 1.307 308 T CA -0.728 61.345 62.100 -0.045 0.000 1.019 308 T CB 1.937 70.779 68.868 -0.042 0.000 1.264 308 T HN 0.552 nan 8.240 nan 0.000 0.497 309 E N 0.559 120.768 120.200 0.015 0.000 2.423 309 E HA 0.860 5.210 4.350 -0.000 0.000 0.269 309 E C -1.647 175.145 176.600 0.320 0.000 0.948 309 E CA -1.199 55.261 56.400 0.099 0.000 0.802 309 E CB 2.070 31.782 29.700 0.020 0.000 1.339 309 E HN 0.329 nan 8.360 nan 0.000 0.445 310 L N 0.902 122.297 121.223 0.287 0.000 2.445 310 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 310 L C -2.160 174.618 176.870 -0.154 0.000 0.974 310 L CA -0.838 54.095 54.840 0.154 0.000 0.822 310 L CB 2.078 44.093 42.059 -0.072 0.000 1.339 310 L HN 0.684 nan 8.230 nan 0.000 0.409 311 L N 5.527 126.492 121.223 -0.429 0.000 2.362 311 L HA 0.748 5.088 4.340 -0.000 0.000 0.275 311 L C -1.459 175.165 176.870 -0.410 0.000 0.998 311 L CA -0.004 54.405 54.840 -0.718 0.000 0.820 311 L CB 1.625 42.801 42.059 -1.471 0.000 1.270 311 L HN 0.586 nan 8.230 nan 0.000 0.415 312 I N 5.058 125.456 120.570 -0.287 0.000 2.623 312 I HA 0.298 4.468 4.170 -0.000 0.000 0.275 312 I C -0.152 175.793 176.117 -0.287 0.000 1.108 312 I CA -0.303 60.882 61.300 -0.193 0.000 1.120 312 I CB 0.990 38.983 38.000 -0.011 0.000 1.249 312 I HN 0.695 nan 8.210 nan 0.000 0.500 313 E N 6.784 126.807 120.200 -0.295 0.000 2.342 313 E HA 0.766 5.116 4.350 -0.000 0.000 0.257 313 E C -0.297 176.153 176.600 -0.250 0.000 1.150 313 E CA -0.805 55.411 56.400 -0.307 0.000 0.926 313 E CB 1.940 31.471 29.700 -0.281 0.000 1.074 313 E HN 0.490 nan 8.360 nan 0.000 0.449 314 M N -0.852 118.585 119.600 -0.271 0.000 2.853 314 M HA 0.337 4.817 4.480 -0.000 0.000 0.273 314 M C -2.318 173.864 176.300 -0.198 0.000 1.128 314 M CA -0.751 54.443 55.300 -0.177 0.000 0.814 314 M CB 2.244 34.782 32.600 -0.102 0.000 1.667 314 M HN 0.795 nan 8.290 nan 0.000 0.519 315 E N 0.272 120.444 120.200 -0.046 0.000 2.352 315 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 315 E C -1.728 175.013 176.600 0.236 0.000 0.930 315 E CA -0.883 55.551 56.400 0.056 0.000 0.765 315 E CB 1.971 31.658 29.700 -0.021 0.000 1.219 315 E HN 0.677 nan 8.360 nan 0.000 0.434 316 D N 1.311 122.018 120.400 0.511 0.000 2.289 316 D HA -0.006 4.634 4.640 -0.000 0.000 0.266 316 D C -0.083 176.373 176.300 0.261 0.000 1.243 316 D CA -0.330 53.996 54.000 0.543 0.000 1.019 316 D CB 0.125 41.169 40.800 0.407 0.000 1.126 316 D HN 0.628 nan 8.370 nan 0.000 0.541 317 W N -1.146 120.377 121.300 0.372 0.000 3.325 317 W HA 0.338 4.998 4.660 -0.000 0.000 0.370 317 W C 1.737 178.378 176.519 0.203 0.000 1.169 317 W CA -0.515 56.983 57.345 0.254 0.000 1.874 317 W CB 0.011 29.607 29.460 0.227 0.000 1.076 317 W HN 0.372 nan 8.180 nan 0.000 0.684 318 K N -0.411 120.189 120.400 0.334 0.000 2.391 318 K HA 0.284 4.604 4.320 -0.000 0.000 0.197 318 K C 1.655 178.357 176.600 0.170 0.000 1.087 318 K CA 1.091 57.513 56.287 0.226 0.000 1.012 318 K CB 0.467 33.075 32.500 0.181 0.000 0.925 318 K HN 0.130 nan 8.250 nan 0.000 0.547 319 G N 0.987 109.887 108.800 0.167 0.000 2.493 319 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 319 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 319 G C -0.470 174.504 174.900 0.124 0.000 1.109 319 G CA -0.031 45.135 45.100 0.109 0.000 0.689 319 G HN 0.391 nan 8.290 nan 0.000 0.516 320 D N 2.402 122.914 120.400 0.187 0.000 2.877 320 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 320 D C 0.498 176.858 176.300 0.100 0.000 1.089 320 D CA 1.184 55.313 54.000 0.216 0.000 0.811 320 D CB 0.420 41.470 40.800 0.418 0.000 1.162 320 D HN 0.450 nan 8.370 nan 0.000 0.513 321 K N 0.948 121.289 120.400 -0.099 0.000 2.267 321 K HA 0.642 4.962 4.320 -0.000 0.000 0.246 321 K C -0.201 176.111 176.600 -0.479 0.000 0.954 321 K CA -0.896 55.208 56.287 -0.304 0.000 0.824 321 K CB 2.196 34.578 32.500 -0.198 0.000 1.167 321 K HN 0.252 nan 8.250 nan 0.000 0.431 322 V N -1.360 118.154 119.914 -0.667 0.000 3.130 322 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 322 V C -1.705 174.057 176.094 -0.553 0.000 1.413 322 V CA -1.136 60.766 62.300 -0.662 0.000 1.053 322 V CB 1.842 33.046 31.823 -1.032 0.000 1.075 322 V HN 0.907 nan 8.190 nan 0.000 0.465 323 K N -0.399 119.705 120.400 -0.493 0.000 2.772 323 K HA 0.898 5.218 4.320 -0.000 0.000 0.292 323 K C -1.235 175.153 176.600 -0.354 0.000 1.049 323 K CA 0.127 56.149 56.287 -0.442 0.000 0.846 323 K CB 1.049 33.335 32.500 -0.357 0.000 1.514 323 K HN 2.133 nan 8.250 nan 0.000 0.373 324 A N 0.830 123.476 122.820 -0.290 0.000 2.374 324 A HA 0.746 5.066 4.320 -0.000 0.000 0.317 324 A C -1.487 176.066 177.584 -0.052 0.000 1.094 324 A CA -0.580 51.407 52.037 -0.083 0.000 0.765 324 A CB 1.123 20.262 19.000 0.230 0.000 1.268 324 A HN 0.656 nan 8.150 nan 0.000 0.438 325 H N 0.706 119.610 119.070 -0.277 0.000 2.667 325 H HA 0.547 5.103 4.556 -0.000 0.000 0.353 325 H C -2.111 173.015 175.328 -0.335 0.000 1.072 325 H CA -0.445 55.480 56.048 -0.205 0.000 1.214 325 H CB 1.311 30.923 29.762 -0.250 0.000 1.600 325 H HN 0.575 nan 8.280 nan 0.000 0.527 326 Y N 2.112 122.520 120.300 0.181 0.000 2.488 326 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 326 Y C 1.220 177.147 175.900 0.046 0.000 1.013 326 Y CA -0.677 57.478 58.100 0.092 0.000 1.304 326 Y CB 1.770 40.240 38.460 0.017 0.000 1.098 326 Y HN 0.866 nan 8.280 nan 0.000 0.498 327 G N 1.463 110.265 108.800 0.003 0.000 3.028 327 G HA2 0.307 4.267 3.960 -0.000 0.000 0.205 327 G HA3 0.307 4.267 3.960 -0.000 0.000 0.205 327 G C 0.484 175.115 174.900 -0.448 0.000 1.182 327 G CA 0.490 45.339 45.100 -0.418 0.000 0.860 327 G HN 0.769 nan 8.290 nan 0.000 0.507 328 G N -0.480 108.301 108.800 -0.031 0.000 2.618 328 G HA2 0.501 4.461 3.960 -0.000 0.000 0.280 328 G HA3 0.501 4.461 3.960 -0.000 0.000 0.280 328 G C -1.608 173.422 174.900 0.218 0.000 1.458 328 G CA -0.679 44.464 45.100 0.071 0.000 1.224 328 G HN 0.147 nan 8.290 nan 0.000 0.576 329 F N 2.571 122.501 119.950 -0.034 0.000 2.588 329 F HA 0.740 5.267 4.527 0.000 0.000 0.314 329 F C -0.907 174.845 175.800 -0.080 0.000 1.134 329 F CA -0.776 57.178 58.000 -0.077 0.000 0.961 329 F CB 2.789 41.742 39.000 -0.077 0.000 1.239 329 F HN 0.537 nan 8.300 nan 0.000 0.448 330 T N 5.837 120.306 114.554 -0.141 0.000 3.842 330 T HA 0.391 4.741 4.350 -0.000 0.000 0.336 330 T C -1.757 172.792 174.700 -0.251 0.000 0.900 330 T CA -0.539 61.376 62.100 -0.309 0.000 1.022 330 T CB 0.490 69.296 68.868 -0.102 0.000 1.068 330 T HN 0.717 nan 8.240 nan 0.000 0.464 331 V N 3.595 123.303 119.914 -0.343 0.000 2.350 331 V HA 0.661 4.781 4.120 -0.000 0.000 0.276 331 V C 0.525 176.638 176.094 0.031 0.000 1.028 331 V CA -0.860 61.379 62.300 -0.102 0.000 0.860 331 V CB 1.152 32.945 31.823 -0.050 0.000 0.990 331 V HN 0.822 nan 8.190 nan 0.000 0.453 332 Q N 3.574 123.431 119.800 0.094 0.000 2.614 332 Q HA 0.139 4.479 4.340 -0.000 0.000 0.244 332 Q C 0.436 176.503 176.000 0.111 0.000 1.097 332 Q CA 0.184 56.038 55.803 0.084 0.000 0.986 332 Q CB 0.306 29.092 28.738 0.080 0.000 1.308 332 Q HN 1.042 nan 8.270 nan 0.000 0.546 333 N N -0.294 118.424 118.700 0.029 0.000 2.399 333 N HA -0.076 4.664 4.740 -0.000 0.000 0.250 333 N C 0.694 176.028 175.510 -0.293 0.000 1.272 333 N CA -0.155 52.887 53.050 -0.013 0.000 0.928 333 N CB 0.643 39.131 38.487 0.002 0.000 1.158 333 N HN 0.659 nan 8.380 nan 0.000 0.463 334 E N 0.511 120.427 120.200 -0.474 0.000 2.169 334 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 334 E C 1.592 177.996 176.600 -0.326 0.000 1.016 334 E CA 1.888 57.835 56.400 -0.756 0.000 0.817 334 E CB -0.299 29.317 29.700 -0.140 0.000 0.736 334 E HN 0.728 nan 8.360 nan 0.000 0.462 335 A N 1.225 123.944 122.820 -0.169 0.000 1.958 335 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 335 A C 1.419 178.917 177.584 -0.143 0.000 1.178 335 A CA 1.718 53.689 52.037 -0.110 0.000 0.642 335 A CB -0.294 18.669 19.000 -0.063 0.000 0.816 335 A HN 0.286 nan 8.150 nan 0.000 0.453 336 N N -0.186 118.418 118.700 -0.160 0.000 2.671 336 N HA 0.202 4.942 4.740 -0.000 0.000 0.303 336 N C -0.759 174.619 175.510 -0.219 0.000 1.351 336 N CA 0.002 52.954 53.050 -0.163 0.000 0.991 336 N CB 0.501 38.961 38.487 -0.046 0.000 1.307 336 N HN 0.432 nan 8.380 nan 0.000 0.512 337 K N 0.254 120.498 120.400 -0.260 0.000 3.003 337 K HA -0.245 4.075 4.320 -0.000 0.000 0.257 337 K C -0.831 175.914 176.600 0.241 0.000 0.958 337 K CA 0.368 56.610 56.287 -0.075 0.000 0.707 337 K CB -1.879 30.351 32.500 -0.450 0.000 1.279 337 K HN 0.343 nan 8.250 nan 0.000 0.479 338 Y N -1.628 118.832 120.300 0.268 0.000 3.001 338 Y HA -0.334 4.216 4.550 -0.000 0.000 0.207 338 Y C 1.112 177.294 175.900 0.469 0.000 1.231 338 Y CA 1.238 59.523 58.100 0.309 0.000 1.024 338 Y CB -2.089 36.527 38.460 0.260 0.000 1.267 338 Y HN 0.486 nan 8.280 nan 0.000 0.501 339 Q N 0.738 120.825 119.800 0.479 0.000 2.839 339 Q HA 0.353 4.693 4.340 -0.000 0.000 0.229 339 Q C 0.275 176.378 176.000 0.172 0.000 1.140 339 Q CA 0.254 56.340 55.803 0.470 0.000 1.077 339 Q CB 0.455 29.425 28.738 0.387 0.000 1.335 339 Q HN 0.594 nan 8.270 nan 0.000 0.610 340 I N 1.253 121.801 120.570 -0.037 0.000 2.603 340 I HA 0.196 4.366 4.170 -0.000 0.000 0.276 340 I C -1.423 174.594 176.117 -0.166 0.000 1.133 340 I CA -0.313 60.794 61.300 -0.320 0.000 1.070 340 I CB 1.067 38.421 38.000 -1.076 0.000 1.215 340 I HN 0.465 nan 8.210 nan 0.000 0.487 341 S N 7.014 122.684 115.700 -0.049 0.000 2.464 341 S HA 0.483 4.953 4.470 -0.000 0.000 0.313 341 S C -0.125 174.502 174.600 0.045 0.000 1.078 341 S CA -0.654 57.546 58.200 0.000 0.000 1.096 341 S CB 0.855 64.072 63.200 0.029 0.000 1.032 341 S HN 0.504 nan 8.310 nan 0.000 0.498 342 V N 1.221 121.144 119.914 0.015 0.000 2.667 342 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 342 V C -0.643 175.550 176.094 0.164 0.000 1.048 342 V CA -0.745 61.593 62.300 0.064 0.000 0.928 342 V CB 1.780 33.487 31.823 -0.192 0.000 1.004 342 V HN 0.874 nan 8.190 nan 0.000 0.444 343 N N 1.829 120.679 118.700 0.250 0.000 3.243 343 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 343 N C -1.180 174.472 175.510 0.236 0.000 1.545 343 N CA -0.670 52.523 53.050 0.239 0.000 0.854 343 N CB 1.108 39.684 38.487 0.149 0.000 1.612 343 N HN 0.659 nan 8.380 nan 0.000 0.577 344 K N -0.299 120.187 120.400 0.144 0.000 3.898 344 K HA -0.216 4.104 4.320 -0.000 0.000 0.282 344 K C -0.837 175.732 176.600 -0.052 0.000 1.014 344 K CA 0.319 56.643 56.287 0.063 0.000 0.848 344 K CB -2.451 30.078 32.500 0.049 0.000 1.469 344 K HN 0.674 nan 8.250 nan 0.000 0.446 345 Y N 0.959 121.123 120.300 -0.227 0.000 2.335 345 Y HA 0.355 4.905 4.550 -0.000 0.000 0.348 345 Y C 0.970 176.687 175.900 -0.305 0.000 1.280 345 Y CA 0.338 58.148 58.100 -0.484 0.000 1.504 345 Y CB 0.663 38.939 38.460 -0.307 0.000 1.366 345 Y HN 0.428 nan 8.280 nan 0.000 0.621 346 R N 0.391 119.954 120.500 -1.562 0.000 2.789 346 R HA 0.457 4.797 4.340 -0.000 0.000 0.279 346 R C -0.485 175.126 176.300 -1.147 0.000 1.010 346 R CA -0.395 55.061 56.100 -1.074 0.000 0.855 346 R CB 0.724 30.697 30.300 -0.545 0.000 1.312 346 R HN 1.204 nan 8.270 nan 0.000 0.479 347 G N 0.211 108.677 108.800 -0.556 0.000 2.804 347 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.230 347 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.230 347 G C -0.690 174.064 174.900 -0.243 0.000 1.386 347 G CA -0.072 44.822 45.100 -0.343 0.000 0.875 347 G HN 0.909 nan 8.290 nan 0.000 0.557 348 T N -3.482 110.980 114.554 -0.153 0.000 2.881 348 T HA 0.929 5.279 4.350 -0.000 0.000 0.291 348 T C 0.384 175.002 174.700 -0.137 0.000 0.990 348 T CA 0.806 62.872 62.100 -0.057 0.000 0.976 348 T CB 1.462 70.294 68.868 -0.061 0.000 0.970 348 T HN 2.613 nan 8.240 nan 0.000 0.438 349 A N 2.326 125.124 122.820 -0.037 0.000 2.312 349 A HA 0.642 4.962 4.320 -0.000 0.000 0.189 349 A C 0.857 178.468 177.584 0.046 0.000 2.525 349 A CA 0.186 52.114 52.037 -0.180 0.000 1.466 349 A CB -0.503 18.180 19.000 -0.528 0.000 1.089 349 A HN 2.443 nan 8.150 nan 0.000 0.415 350 G N 0.046 108.976 108.800 0.216 0.000 3.160 350 G HA2 0.108 4.068 3.960 -0.000 0.000 0.573 350 G HA3 0.108 4.068 3.960 -0.000 0.000 0.573 350 G C -0.489 174.629 174.900 0.364 0.000 1.286 350 G CA 0.142 45.442 45.100 0.334 0.000 1.151 350 G HN 0.676 nan 8.290 nan 0.000 0.555 351 N N 1.039 119.619 118.700 -0.199 0.000 2.581 351 N HA 0.233 4.973 4.740 -0.000 0.000 0.230 351 N C 2.087 177.624 175.510 0.046 0.000 1.310 351 N CA 0.490 53.271 53.050 -0.447 0.000 0.886 351 N CB -0.095 37.731 38.487 -1.102 0.000 1.205 351 N HN 0.788 nan 8.380 nan 0.000 0.488 352 A N -0.028 122.940 122.820 0.247 0.000 2.186 352 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 352 A C 1.847 179.529 177.584 0.165 0.000 1.159 352 A CA 0.771 52.880 52.037 0.120 0.000 0.680 352 A CB -0.216 18.755 19.000 -0.047 0.000 0.787 352 A HN 0.504 nan 8.150 nan 0.000 0.467 353 L N -1.395 119.977 121.223 0.249 0.000 2.478 353 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 353 L C 2.224 179.190 176.870 0.160 0.000 1.140 353 L CA 1.178 56.145 54.840 0.211 0.000 0.842 353 L CB -0.153 41.907 42.059 0.001 0.000 0.953 353 L HN 0.744 nan 8.230 nan 0.000 0.452 354 M N -5.645 114.047 119.600 0.154 0.000 2.204 354 M HA 0.312 4.792 4.480 -0.000 0.000 0.407 354 M C -0.080 176.247 176.300 0.045 0.000 0.920 354 M CA 0.242 55.603 55.300 0.100 0.000 1.037 354 M CB 0.406 33.100 32.600 0.158 0.000 2.010 354 M HN -0.216 nan 8.290 nan 0.000 0.674 355 D N 1.537 121.950 120.400 0.021 0.000 2.469 355 D HA 0.416 5.056 4.640 -0.000 0.000 0.213 355 D C 0.844 177.133 176.300 -0.019 0.000 1.135 355 D CA 1.264 55.254 54.000 -0.017 0.000 0.834 355 D CB 1.121 41.881 40.800 -0.067 0.000 1.009 355 D HN 0.604 nan 8.370 nan 0.000 0.507 356 G N 0.717 109.507 108.800 -0.016 0.000 2.915 356 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.337 356 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.337 356 G C 0.495 175.373 174.900 -0.037 0.000 1.477 356 G CA -0.511 44.559 45.100 -0.051 0.000 0.916 356 G HN 0.496 nan 8.290 nan 0.000 0.550 357 A N -0.257 122.524 122.820 -0.066 0.000 2.433 357 A HA 0.606 4.926 4.320 -0.000 0.000 0.250 357 A C 1.821 179.394 177.584 -0.018 0.000 1.113 357 A CA 1.562 53.573 52.037 -0.045 0.000 0.794 357 A CB 0.067 19.012 19.000 -0.092 0.000 1.067 357 A HN 2.353 nan 8.150 nan 0.000 0.510 358 S N -1.635 114.068 115.700 0.005 0.000 2.506 358 S HA 0.036 4.506 4.470 -0.000 0.000 0.219 358 S C 0.893 175.491 174.600 -0.004 0.000 1.031 358 S CA 0.306 58.514 58.200 0.012 0.000 0.911 358 S CB -0.026 63.202 63.200 0.046 0.000 0.812 358 S HN 0.702 nan 8.310 nan 0.000 0.497 359 Q N 1.174 120.964 119.800 -0.016 0.000 2.239 359 Q HA 0.404 4.744 4.340 -0.000 0.000 0.219 359 Q C -1.061 174.913 176.000 -0.044 0.000 0.901 359 Q CA 0.052 55.840 55.803 -0.026 0.000 0.949 359 Q CB -0.318 28.402 28.738 -0.030 0.000 1.038 359 Q HN 0.382 nan 8.270 nan 0.000 0.458 360 L N 0.055 121.251 121.223 -0.046 0.000 2.359 360 L HA 0.630 4.970 4.340 -0.000 0.000 0.256 360 L C -0.801 176.043 176.870 -0.044 0.000 1.026 360 L CA -0.891 53.915 54.840 -0.056 0.000 0.828 360 L CB 1.833 43.844 42.059 -0.079 0.000 1.406 360 L HN 0.025 nan 8.230 nan 0.000 0.413 361 M N 0.096 119.669 119.600 -0.045 0.000 2.484 361 M HA 0.769 5.249 4.480 -0.000 0.000 0.289 361 M C 0.173 176.450 176.300 -0.039 0.000 1.206 361 M CA 0.330 55.609 55.300 -0.036 0.000 0.892 361 M CB 1.764 34.347 32.600 -0.028 0.000 1.712 361 M HN 0.806 nan 8.290 nan 0.000 0.462 362 G N 3.381 112.161 108.800 -0.033 0.000 2.581 362 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.291 362 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.291 362 G C 0.459 175.335 174.900 -0.040 0.000 1.277 362 G CA 0.978 46.059 45.100 -0.032 0.000 0.959 362 G HN 1.223 nan 8.290 nan 0.000 0.554 363 E N -0.400 119.777 120.200 -0.038 0.000 2.197 363 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 363 E C 1.964 178.527 176.600 -0.063 0.000 1.029 363 E CA 1.752 58.125 56.400 -0.045 0.000 0.828 363 E CB -0.326 29.350 29.700 -0.040 0.000 0.737 363 E HN 0.436 nan 8.360 nan 0.000 0.464 364 N N 0.846 119.507 118.700 -0.066 0.000 2.069 364 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 364 N C 1.872 177.325 175.510 -0.096 0.000 1.031 364 N CA 1.672 54.671 53.050 -0.085 0.000 0.852 364 N CB -0.290 38.149 38.487 -0.079 0.000 1.018 364 N HN 0.353 nan 8.380 nan 0.000 0.423 365 R N 0.758 121.210 120.500 -0.079 0.000 2.057 365 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 365 R C 1.409 177.661 176.300 -0.081 0.000 1.136 365 R CA 1.618 57.669 56.100 -0.082 0.000 0.968 365 R CB -0.594 29.670 30.300 -0.060 0.000 0.863 365 R HN 0.187 nan 8.270 nan 0.000 0.433 366 T N -0.147 114.369 114.554 -0.063 0.000 3.438 366 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 366 T C 1.438 176.100 174.700 -0.064 0.000 1.199 366 T CA 1.028 63.095 62.100 -0.055 0.000 1.019 366 T CB -0.392 68.453 68.868 -0.039 0.000 0.942 366 T HN 0.560 nan 8.240 nan 0.000 0.562 367 M N -0.559 118.990 119.600 -0.085 0.000 2.306 367 M HA 0.317 4.797 4.480 -0.000 0.000 0.292 367 M C 1.103 177.332 176.300 -0.118 0.000 1.018 367 M CA -0.103 55.144 55.300 -0.089 0.000 1.007 367 M CB 0.421 32.963 32.600 -0.096 0.000 1.510 367 M HN 0.120 nan 8.290 nan 0.000 0.537 368 T N -0.974 113.492 114.554 -0.146 0.000 3.248 368 T HA 0.460 4.810 4.350 -0.000 0.000 0.271 368 T C 0.089 174.618 174.700 -0.285 0.000 1.005 368 T CA -0.426 61.539 62.100 -0.223 0.000 0.902 368 T CB -0.590 68.142 68.868 -0.227 0.000 1.102 368 T HN 0.391 nan 8.240 nan 0.000 0.548 369 I N 2.946 123.408 120.570 -0.180 0.000 2.281 369 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 369 I C 1.470 177.531 176.117 -0.094 0.000 1.085 369 I CA -0.862 60.370 61.300 -0.114 0.000 1.257 369 I CB 0.543 38.514 38.000 -0.049 0.000 1.430 369 I HN 0.316 nan 8.210 nan 0.000 0.489 370 H N 3.170 122.255 119.070 0.026 0.000 2.387 370 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 370 H C 1.019 176.311 175.328 -0.060 0.000 1.099 370 H CA 0.624 56.680 56.048 0.013 0.000 1.315 370 H CB -0.097 29.668 29.762 0.005 0.000 1.380 370 H HN 0.520 nan 8.280 nan 0.000 0.513 371 N N 0.781 119.511 118.700 0.051 0.000 2.332 371 N HA -0.065 4.675 4.740 -0.000 0.000 0.274 371 N C 1.195 176.689 175.510 -0.025 0.000 1.351 371 N CA 1.264 54.301 53.050 -0.021 0.000 0.875 371 N CB 0.012 38.507 38.487 0.014 0.000 1.140 371 N HN 0.618 nan 8.380 nan 0.000 0.489 372 G N 2.971 111.743 108.800 -0.047 0.000 2.259 372 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 372 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 372 G C 0.410 175.253 174.900 -0.095 0.000 1.001 372 G CA 0.206 45.278 45.100 -0.045 0.000 0.627 372 G HN 0.511 nan 8.290 nan 0.000 0.501 373 M N 0.399 119.963 119.600 -0.061 0.000 1.868 373 M HA 0.557 5.037 4.480 -0.000 0.000 0.227 373 M C 0.845 177.206 176.300 0.102 0.000 1.334 373 M CA -0.160 55.086 55.300 -0.090 0.000 0.974 373 M CB -0.722 31.929 32.600 0.085 0.000 1.303 373 M HN 0.123 nan 8.290 nan 0.000 0.446 374 F N -1.228 118.912 119.950 0.317 0.000 2.557 374 F HA 0.459 4.986 4.527 0.000 0.000 0.336 374 F C -0.199 175.897 175.800 0.494 0.000 1.058 374 F CA -1.024 57.220 58.000 0.407 0.000 0.988 374 F CB 1.266 40.446 39.000 0.300 0.000 1.275 374 F HN 0.276 nan 8.300 nan 0.000 0.488 375 F N 1.264 121.540 119.950 0.543 0.000 2.404 375 F HA 0.403 4.930 4.527 -0.000 0.000 0.345 375 F C 0.105 176.083 175.800 0.297 0.000 1.110 375 F CA -0.011 58.066 58.000 0.129 0.000 1.130 375 F CB 0.921 39.891 39.000 -0.050 0.000 1.129 375 F HN 0.260 nan 8.300 nan 0.000 0.500 376 S N 3.479 118.940 115.700 -0.400 0.000 2.542 376 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 376 S C -0.953 173.418 174.600 -0.381 0.000 1.089 376 S CA -0.393 57.729 58.200 -0.129 0.000 0.961 376 S CB 1.571 64.846 63.200 0.125 0.000 1.062 376 S HN 0.751 nan 8.310 nan 0.000 0.483 377 T N 1.878 116.398 114.554 -0.057 0.000 2.896 377 T HA 0.313 4.663 4.350 -0.000 0.000 0.297 377 T C 0.263 175.089 174.700 0.210 0.000 1.108 377 T CA -0.721 61.397 62.100 0.030 0.000 1.004 377 T CB 0.787 69.763 68.868 0.179 0.000 1.159 377 T HN 0.752 nan 8.240 nan 0.000 0.499 378 Y N -0.111 120.198 120.300 0.014 0.000 2.665 378 Y HA 0.102 4.652 4.550 -0.000 0.000 0.320 378 Y C 1.190 177.101 175.900 0.019 0.000 1.204 378 Y CA 0.154 58.258 58.100 0.008 0.000 1.315 378 Y CB -0.113 38.357 38.460 0.017 0.000 1.033 378 Y HN 0.607 nan 8.280 nan 0.000 0.509 379 D N 0.757 121.140 120.400 -0.028 0.000 2.422 379 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 379 D C -0.016 176.234 176.300 -0.083 0.000 1.047 379 D CA 0.331 54.243 54.000 -0.147 0.000 0.885 379 D CB 0.539 41.338 40.800 -0.002 0.000 1.035 379 D HN 0.360 nan 8.370 nan 0.000 0.502 380 R N 0.733 121.227 120.500 -0.010 0.000 2.533 380 R HA 0.255 4.595 4.340 -0.000 0.000 0.288 380 R C -1.644 174.651 176.300 -0.009 0.000 1.039 380 R CA -0.698 55.348 56.100 -0.089 0.000 0.909 380 R CB 1.975 32.105 30.300 -0.283 0.000 1.195 380 R HN -0.119 nan 8.270 nan 0.000 0.438 381 D N 1.319 121.699 120.400 -0.033 0.000 2.280 381 D HA 0.245 4.885 4.640 -0.000 0.000 0.236 381 D C -0.271 176.066 176.300 0.062 0.000 1.082 381 D CA -0.232 53.777 54.000 0.015 0.000 0.834 381 D CB 0.977 41.758 40.800 -0.031 0.000 1.100 381 D HN 0.368 nan 8.370 nan 0.000 0.486 382 N N 2.622 121.414 118.700 0.153 0.000 2.307 382 N HA 0.068 4.808 4.740 -0.000 0.000 0.248 382 N C -0.978 174.710 175.510 0.297 0.000 1.322 382 N CA -0.319 52.892 53.050 0.268 0.000 0.861 382 N CB 0.515 39.230 38.487 0.380 0.000 1.303 382 N HN 0.523 nan 8.380 nan 0.000 0.498 383 D N -1.235 119.297 120.400 0.219 0.000 2.371 383 D HA 0.205 4.845 4.640 -0.000 0.000 0.242 383 D C 1.390 177.807 176.300 0.195 0.000 1.218 383 D CA -0.354 53.786 54.000 0.233 0.000 0.945 383 D CB 0.508 41.459 40.800 0.252 0.000 1.137 383 D HN -0.010 nan 8.370 nan 0.000 0.464 384 G N -1.217 107.694 108.800 0.186 0.000 3.383 384 G HA2 0.027 3.987 3.960 -0.000 0.000 0.251 384 G HA3 0.027 3.987 3.960 -0.000 0.000 0.251 384 G C -0.877 174.148 174.900 0.209 0.000 1.203 384 G CA -0.633 44.547 45.100 0.133 0.000 0.852 384 G HN 0.428 nan 8.290 nan 0.000 0.531 385 W N 2.681 123.991 121.300 0.017 0.000 2.282 385 W HA 0.572 5.232 4.660 -0.000 0.000 0.322 385 W C -0.254 176.269 176.519 0.007 0.000 1.011 385 W CA -2.524 54.823 57.345 0.003 0.000 1.392 385 W CB 0.213 29.668 29.460 -0.009 0.000 1.215 385 W HN 0.025 nan 8.180 nan 0.000 0.394 386 L N 5.145 126.518 121.223 0.251 0.000 2.268 386 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 386 L C 0.090 176.957 176.870 -0.004 0.000 1.064 386 L CA -0.254 54.627 54.840 0.069 0.000 0.824 386 L CB 0.918 43.026 42.059 0.080 0.000 1.202 386 L HN 0.266 nan 8.230 nan 0.000 0.433 387 T N 0.332 114.779 114.554 -0.179 0.000 3.097 387 T HA 0.264 4.614 4.350 -0.000 0.000 0.332 387 T C 0.815 175.388 174.700 -0.210 0.000 1.269 387 T CA 0.101 62.072 62.100 -0.215 0.000 1.076 387 T CB 1.692 70.308 68.868 -0.420 0.000 1.209 387 T HN 0.748 nan 8.240 nan 0.000 0.474 388 S N 2.647 118.269 115.700 -0.130 0.000 2.387 388 S HA 0.006 4.476 4.470 -0.000 0.000 0.226 388 S C 0.777 175.301 174.600 -0.126 0.000 1.026 388 S CA 0.729 58.865 58.200 -0.107 0.000 0.972 388 S CB -0.549 62.613 63.200 -0.064 0.000 0.814 388 S HN 0.819 nan 8.310 nan 0.000 0.477 389 D N 4.657 124.975 120.400 -0.137 0.000 2.383 389 D HA 0.100 4.740 4.640 -0.000 0.000 0.275 389 D C -1.039 175.153 176.300 -0.180 0.000 1.344 389 D CA -1.709 52.213 54.000 -0.130 0.000 0.984 389 D CB 0.855 41.588 40.800 -0.112 0.000 1.104 389 D HN 0.156 nan 8.370 nan 0.000 0.524 390 P HA -0.184 nan 4.420 nan 0.000 0.226 390 P C 1.280 178.496 177.300 -0.140 0.000 1.146 390 P CA 0.637 63.654 63.100 -0.138 0.000 0.773 390 P CB 0.253 31.898 31.700 -0.092 0.000 0.772 391 R N 0.948 121.377 120.500 -0.119 0.000 2.115 391 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 391 R C 0.698 176.894 176.300 -0.173 0.000 1.100 391 R CA 0.800 56.848 56.100 -0.087 0.000 0.980 391 R CB -0.035 30.254 30.300 -0.018 0.000 0.875 391 R HN 0.146 nan 8.270 nan 0.000 0.445 392 K N 2.016 122.239 120.400 -0.296 0.000 2.184 392 K HA 0.130 4.450 4.320 -0.000 0.000 0.259 392 K C -0.836 175.234 176.600 -0.884 0.000 1.119 392 K CA 0.164 56.100 56.287 -0.586 0.000 0.991 392 K CB 1.039 33.072 32.500 -0.778 0.000 1.522 392 K HN 0.163 nan 8.250 nan 0.000 0.405 393 Q N 1.065 120.611 119.800 -0.423 0.000 2.271 393 Q HA 0.155 4.495 4.340 -0.000 0.000 0.268 393 Q C 0.277 176.264 176.000 -0.023 0.000 1.021 393 Q CA -0.672 54.986 55.803 -0.242 0.000 0.802 393 Q CB 1.769 30.406 28.738 -0.168 0.000 1.282 393 Q HN 0.523 nan 8.270 nan 0.000 0.431 394 c N 0.661 119.321 118.600 0.101 0.000 2.363 394 c HA -0.235 4.335 4.570 -0.000 0.000 0.274 394 c C 2.776 176.589 174.090 -0.461 0.000 1.183 394 c CA 2.032 58.265 56.329 -0.160 0.000 1.771 394 c CB -0.526 41.832 42.510 -0.253 0.000 2.059 394 c HN 1.012 nan 8.230 nan 0.000 0.455 395 S N 0.016 115.559 115.700 -0.262 0.000 2.359 395 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 395 S C 1.935 176.512 174.600 -0.038 0.000 1.035 395 S CA 2.261 60.424 58.200 -0.061 0.000 1.018 395 S CB -0.307 62.958 63.200 0.107 0.000 0.876 395 S HN 0.579 nan 8.310 nan 0.000 0.448 396 K N 1.325 121.712 120.400 -0.022 0.000 2.025 396 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 396 K C 2.099 178.604 176.600 -0.158 0.000 1.049 396 K CA 1.691 57.962 56.287 -0.027 0.000 0.933 396 K CB -0.508 31.958 32.500 -0.056 0.000 0.714 396 K HN 0.302 nan 8.250 nan 0.000 0.438 397 E N 1.058 121.127 120.200 -0.219 0.000 2.086 397 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 397 E C -0.195 176.410 176.600 0.008 0.000 1.012 397 E CA 1.314 57.624 56.400 -0.150 0.000 0.812 397 E CB -0.237 29.455 29.700 -0.013 0.000 0.743 397 E HN 0.454 nan 8.360 nan 0.000 0.453 398 D N 0.548 120.909 120.400 -0.066 0.000 2.483 398 D HA 0.200 4.840 4.640 -0.000 0.000 0.281 398 D C -0.026 176.270 176.300 -0.007 0.000 1.174 398 D CA -0.135 53.847 54.000 -0.030 0.000 0.938 398 D CB 0.501 41.232 40.800 -0.115 0.000 1.002 398 D HN -0.028 nan 8.370 nan 0.000 0.501 399 G N 1.286 110.078 108.800 -0.014 0.000 2.280 399 G HA2 0.298 4.258 3.960 -0.000 0.000 0.273 399 G HA3 0.298 4.258 3.960 -0.000 0.000 0.273 399 G C 0.654 175.542 174.900 -0.019 0.000 0.778 399 G CA 0.430 45.482 45.100 -0.081 0.000 1.067 399 G HN 0.590 nan 8.290 nan 0.000 0.325 400 G N 0.841 109.658 108.800 0.028 0.000 2.249 400 G HA2 0.546 4.506 3.960 -0.000 0.000 0.252 400 G HA3 0.546 4.506 3.960 -0.000 0.000 0.252 400 G C -0.017 174.870 174.900 -0.021 0.000 1.697 400 G CA -0.099 45.072 45.100 0.119 0.000 0.916 400 G HN 1.227 nan 8.290 nan 0.000 0.725 401 G N 0.553 109.118 108.800 -0.393 0.000 2.354 401 G HA2 0.506 4.466 3.960 -0.000 0.000 0.266 401 G HA3 0.506 4.466 3.960 -0.000 0.000 0.266 401 G C -0.119 174.250 174.900 -0.885 0.000 1.242 401 G CA -0.009 44.312 45.100 -1.298 0.000 0.923 401 G HN 0.990 nan 8.290 nan 0.000 0.476 402 W N 3.338 123.834 121.300 -1.340 0.000 2.988 402 W HA 0.347 5.007 4.660 0.000 0.000 0.355 402 W C -1.126 174.923 176.519 -0.783 0.000 1.233 402 W CA -1.383 55.343 57.345 -1.031 0.000 1.176 402 W CB 1.306 29.867 29.460 -1.498 0.000 1.477 402 W HN 0.432 nan 8.180 nan 0.000 0.582 403 W N 4.191 124.910 121.300 -0.969 0.000 2.136 403 W HA 0.106 4.766 4.660 -0.000 0.000 0.436 403 W C -0.331 176.090 176.519 -0.163 0.000 0.624 403 W CA -0.453 56.641 57.345 -0.419 0.000 2.276 403 W CB -1.197 27.977 29.460 -0.476 0.000 1.277 403 W HN 0.118 nan 8.180 nan 0.000 0.595 404 Y N 1.461 121.886 120.300 0.208 0.000 2.452 404 Y HA -0.159 4.391 4.550 -0.000 0.000 0.355 404 Y C 1.396 177.429 175.900 0.222 0.000 1.266 404 Y CA 0.983 59.286 58.100 0.337 0.000 1.514 404 Y CB 0.158 38.772 38.460 0.258 0.000 1.363 404 Y HN 0.152 nan 8.280 nan 0.000 0.677 405 N N 0.339 119.271 118.700 0.386 0.000 3.771 405 N HA -0.013 4.727 4.740 -0.000 0.000 0.143 405 N C -0.941 174.624 175.510 0.090 0.000 1.391 405 N CA -0.297 52.863 53.050 0.184 0.000 1.233 405 N CB -0.064 38.473 38.487 0.084 0.000 1.721 405 N HN 0.635 nan 8.380 nan 0.000 0.698 406 R N 0.765 121.328 120.500 0.105 0.000 3.322 406 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 406 R C -0.590 175.584 176.300 -0.211 0.000 0.987 406 R CA 1.369 57.404 56.100 -0.108 0.000 0.666 406 R CB -1.886 28.328 30.300 -0.144 0.000 1.072 406 R HN 0.659 nan 8.270 nan 0.000 0.447 407 c N -1.592 116.939 118.600 -0.115 0.000 3.060 407 c HA 0.295 4.865 4.570 -0.000 0.000 0.548 407 c C 0.142 174.439 174.090 0.345 0.000 1.317 407 c CA 0.510 56.887 56.329 0.080 0.000 2.592 407 c CB 0.418 42.950 42.510 0.036 0.000 3.519 407 c HN 0.836 nan 8.230 nan 0.000 0.524 408 H N -1.926 117.186 119.070 0.070 0.000 2.917 408 H HA 0.521 5.077 4.556 -0.000 0.000 0.299 408 H C -0.658 174.666 175.328 -0.007 0.000 1.418 408 H CA 0.236 56.377 56.048 0.154 0.000 1.138 408 H CB 1.036 31.099 29.762 0.501 0.000 1.830 408 H HN -0.063 nan 8.280 nan 0.000 0.514 409 A N 0.149 122.985 122.820 0.027 0.000 2.600 409 A HA 0.707 5.027 4.320 -0.000 0.000 0.252 409 A C 0.053 177.624 177.584 -0.021 0.000 1.200 409 A CA 0.472 52.431 52.037 -0.130 0.000 0.981 409 A CB 0.257 19.188 19.000 -0.115 0.000 1.207 409 A HN 1.330 nan 8.150 nan 0.000 0.577 410 A N 0.086 123.088 122.820 0.303 0.000 2.512 410 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 410 A C -1.205 176.254 177.584 -0.209 0.000 1.054 410 A CA -0.415 51.558 52.037 -0.106 0.000 0.756 410 A CB 0.566 19.106 19.000 -0.765 0.000 1.293 410 A HN 0.103 nan 8.150 nan 0.000 0.395 411 N N 2.337 120.812 118.700 -0.375 0.000 2.806 411 N HA 0.420 5.160 4.740 -0.000 0.000 0.315 411 N C -3.043 171.997 175.510 -0.783 0.000 1.738 411 N CA -1.782 50.818 53.050 -0.749 0.000 0.993 411 N CB 0.774 38.879 38.487 -0.636 0.000 1.324 411 N HN 0.311 nan 8.380 nan 0.000 0.493 412 P HA 0.225 nan 4.420 nan 0.000 0.269 412 P C -0.515 176.413 177.300 -0.620 0.000 1.215 412 P CA 0.162 62.836 63.100 -0.710 0.000 0.780 412 P CB 0.404 31.704 31.700 -0.665 0.000 0.898 413 N N -0.785 117.613 118.700 -0.504 0.000 2.816 413 N HA -0.119 4.621 4.740 -0.000 0.000 0.247 413 N C 0.514 175.864 175.510 -0.267 0.000 1.100 413 N CA 1.279 54.039 53.050 -0.482 0.000 0.687 413 N CB -1.796 36.662 38.487 -0.048 0.000 1.003 413 N HN 0.605 nan 8.380 nan 0.000 0.554 414 G N -0.531 108.087 108.800 -0.303 0.000 3.441 414 G HA2 0.507 4.467 3.960 -0.000 0.000 0.195 414 G HA3 0.507 4.467 3.960 -0.000 0.000 0.195 414 G C -0.318 174.502 174.900 -0.134 0.000 1.633 414 G CA -0.401 44.596 45.100 -0.171 0.000 0.895 414 G HN 0.092 nan 8.290 nan 0.000 0.654 415 R N 0.194 120.577 120.500 -0.196 0.000 2.312 415 R HA 0.207 4.547 4.340 -0.000 0.000 0.310 415 R C -1.465 174.613 176.300 -0.370 0.000 1.064 415 R CA -0.841 55.073 56.100 -0.310 0.000 0.983 415 R CB 0.440 30.435 30.300 -0.508 0.000 1.139 415 R HN 0.497 nan 8.270 nan 0.000 0.536 416 Y N 3.482 123.620 120.300 -0.270 0.000 2.781 416 Y HA -0.096 4.454 4.550 -0.000 0.000 0.365 416 Y C -0.493 175.298 175.900 -0.182 0.000 1.291 416 Y CA 0.223 58.219 58.100 -0.173 0.000 1.772 416 Y CB -0.252 38.133 38.460 -0.125 0.000 1.361 416 Y HN 0.358 nan 8.280 nan 0.000 0.484 417 Y N 4.481 124.619 120.300 -0.269 0.000 2.346 417 Y HA 0.011 4.561 4.550 -0.000 0.000 0.330 417 Y C 0.524 176.322 175.900 -0.169 0.000 1.178 417 Y CA -0.312 57.653 58.100 -0.225 0.000 1.331 417 Y CB 0.287 38.471 38.460 -0.461 0.000 1.253 417 Y HN 0.574 nan 8.280 nan 0.000 0.529 418 W N 1.785 123.053 121.300 -0.052 0.000 2.089 418 W HA 0.362 5.022 4.660 0.000 0.000 0.362 418 W C 1.252 177.306 176.519 -0.776 0.000 1.362 418 W CA 0.044 57.218 57.345 -0.286 0.000 1.460 418 W CB 0.722 30.132 29.460 -0.083 0.000 1.204 418 W HN 0.754 nan 8.180 nan 0.000 0.657 419 G N 0.813 109.142 108.800 -0.786 0.000 2.826 419 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 419 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 419 G C 1.079 175.163 174.900 -1.359 0.000 1.159 419 G CA 2.049 46.615 45.100 -0.889 0.000 0.756 419 G HN 1.922 nan 8.290 nan 0.000 0.525 420 G N -1.171 106.869 108.800 -1.268 0.000 2.491 420 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.203 420 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.203 420 G C 0.243 174.677 174.900 -0.777 0.000 1.052 420 G CA 1.026 45.393 45.100 -1.221 0.000 0.675 420 G HN 1.507 nan 8.290 nan 0.000 0.504 421 Q N 0.435 120.016 119.800 -0.364 0.000 2.227 421 Q HA 0.694 5.034 4.340 -0.000 0.000 0.245 421 Q C -0.669 175.347 176.000 0.026 0.000 0.926 421 Q CA -0.743 55.026 55.803 -0.056 0.000 0.895 421 Q CB 1.004 29.739 28.738 -0.006 0.000 1.230 421 Q HN 1.154 nan 8.270 nan 0.000 0.450 422 Y N -1.610 118.559 120.300 -0.219 0.000 2.573 422 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 422 Y C -1.134 174.579 175.900 -0.312 0.000 1.170 422 Y CA -0.925 56.987 58.100 -0.313 0.000 1.078 422 Y CB 0.130 38.214 38.460 -0.626 0.000 1.341 422 Y HN 0.657 nan 8.280 nan 0.000 0.459 423 T N -1.123 113.078 114.554 -0.589 0.000 2.888 423 T HA 0.245 4.595 4.350 -0.000 0.000 0.283 423 T C 0.931 175.011 174.700 -1.033 0.000 1.013 423 T CA -0.106 61.391 62.100 -1.005 0.000 0.938 423 T CB 0.765 69.257 68.868 -0.627 0.000 1.298 423 T HN 1.096 nan 8.240 nan 0.000 0.580 424 W N 1.587 122.218 121.300 -1.116 0.000 2.381 424 W HA -0.002 4.658 4.660 -0.000 0.000 0.301 424 W C 0.143 176.618 176.519 -0.073 0.000 1.205 424 W CA 1.283 58.388 57.345 -0.400 0.000 1.285 424 W CB -1.544 27.811 29.460 -0.175 0.000 1.133 424 W HN 0.688 nan 8.180 nan 0.000 0.521 425 D N 0.375 119.932 120.400 -1.405 0.000 2.977 425 D HA 0.084 4.724 4.640 -0.000 0.000 0.241 425 D C 1.102 177.115 176.300 -0.479 0.000 1.206 425 D CA 0.390 53.693 54.000 -1.161 0.000 0.902 425 D CB -0.479 39.423 40.800 -1.497 0.000 1.131 425 D HN 0.190 nan 8.370 nan 0.000 0.447 426 M N -0.742 118.742 119.600 -0.192 0.000 1.923 426 M HA 0.220 4.700 4.480 -0.000 0.000 0.249 426 M C 0.754 177.167 176.300 0.190 0.000 1.178 426 M CA -0.307 55.002 55.300 0.016 0.000 1.033 426 M CB 0.394 33.041 32.600 0.077 0.000 1.801 426 M HN 0.107 nan 8.290 nan 0.000 0.629 427 A N 2.182 125.175 122.820 0.289 0.000 2.565 427 A HA -0.017 4.303 4.320 -0.000 0.000 0.237 427 A C 1.274 178.984 177.584 0.211 0.000 1.053 427 A CA 0.546 52.810 52.037 0.378 0.000 0.755 427 A CB 0.114 19.391 19.000 0.461 0.000 0.980 427 A HN 0.502 nan 8.150 nan 0.000 0.506 428 K N 0.830 121.330 120.400 0.167 0.000 2.127 428 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 428 K C 0.892 177.463 176.600 -0.049 0.000 1.047 428 K CA 2.198 58.510 56.287 0.042 0.000 0.927 428 K CB -0.164 32.363 32.500 0.046 0.000 0.716 428 K HN 0.895 nan 8.250 nan 0.000 0.450 429 H N -2.241 116.907 119.070 0.130 0.000 2.874 429 H HA 0.144 4.700 4.556 -0.000 0.000 0.264 429 H C 0.698 176.133 175.328 0.179 0.000 1.007 429 H CA 0.783 56.912 56.048 0.135 0.000 1.207 429 H CB 1.506 31.346 29.762 0.129 0.000 1.487 429 H HN 0.537 nan 8.280 nan 0.000 0.505 430 G N 1.801 110.784 108.800 0.306 0.000 2.131 430 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.201 430 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.201 430 G C 0.791 175.953 174.900 0.437 0.000 1.000 430 G CA 0.645 45.958 45.100 0.355 0.000 0.680 430 G HN 0.527 nan 8.290 nan 0.000 0.514 431 T N -2.187 112.605 114.554 0.397 0.000 3.123 431 T HA 0.583 4.933 4.350 -0.000 0.000 0.266 431 T C 0.368 175.293 174.700 0.374 0.000 1.170 431 T CA 0.796 63.095 62.100 0.331 0.000 0.978 431 T CB 0.947 69.950 68.868 0.225 0.000 2.402 431 T HN 0.512 nan 8.240 nan 0.000 0.525 432 D N 0.789 121.306 120.400 0.195 0.000 2.938 432 D HA 0.200 4.840 4.640 -0.000 0.000 0.369 432 D C -0.673 175.770 176.300 0.238 0.000 1.301 432 D CA -0.655 53.393 54.000 0.081 0.000 0.805 432 D CB -0.650 39.910 40.800 -0.400 0.000 1.161 432 D HN 0.540 nan 8.370 nan 0.000 0.474 433 D N 0.165 120.746 120.400 0.302 0.000 2.369 433 D HA 0.420 5.060 4.640 -0.000 0.000 0.241 433 D C 1.024 177.458 176.300 0.224 0.000 1.271 433 D CA 0.385 54.489 54.000 0.173 0.000 0.942 433 D CB 0.276 41.164 40.800 0.146 0.000 1.129 433 D HN 0.487 nan 8.370 nan 0.000 0.476 434 G N -2.011 106.807 108.800 0.030 0.000 2.697 434 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 434 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 434 G C -0.590 174.272 174.900 -0.062 0.000 1.179 434 G CA -0.454 44.635 45.100 -0.019 0.000 0.765 434 G HN 0.711 nan 8.290 nan 0.000 0.649 435 V N 1.908 121.750 119.914 -0.120 0.000 2.416 435 V HA 0.360 4.480 4.120 -0.000 0.000 0.260 435 V C 1.223 177.331 176.094 0.023 0.000 1.018 435 V CA 0.802 63.029 62.300 -0.122 0.000 1.120 435 V CB -0.202 31.532 31.823 -0.148 0.000 1.081 435 V HN 1.803 nan 8.190 nan 0.000 0.474 436 V N 2.795 122.748 119.914 0.065 0.000 2.925 436 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 436 V C -0.036 176.204 176.094 0.243 0.000 1.104 436 V CA -0.767 61.666 62.300 0.222 0.000 0.954 436 V CB 2.350 34.322 31.823 0.248 0.000 1.022 436 V HN 0.737 nan 8.190 nan 0.000 0.427 437 W N 3.364 124.776 121.300 0.186 0.000 2.907 437 W HA 0.189 4.849 4.660 -0.000 0.000 0.271 437 W C 1.422 178.045 176.519 0.173 0.000 1.253 437 W CA 0.746 58.202 57.345 0.184 0.000 1.501 437 W CB 0.850 30.442 29.460 0.220 0.000 1.047 437 W HN 0.983 nan 8.180 nan 0.000 0.610 438 M N 0.113 119.900 119.600 0.311 0.000 2.811 438 M HA -0.473 4.007 4.480 -0.000 0.000 0.150 438 M C 0.532 176.962 176.300 0.217 0.000 0.694 438 M CA 2.552 57.952 55.300 0.166 0.000 0.571 438 M CB -1.634 30.977 32.600 0.018 0.000 2.098 438 M HN -0.090 nan 8.290 nan 0.000 0.260 439 N N -1.195 117.733 118.700 0.381 0.000 2.381 439 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 439 N C 0.703 176.452 175.510 0.398 0.000 1.025 439 N CA 1.696 54.978 53.050 0.387 0.000 0.888 439 N CB -0.189 38.612 38.487 0.523 0.000 0.965 439 N HN 0.772 nan 8.380 nan 0.000 0.438 440 W N -0.117 121.324 121.300 0.235 0.000 2.940 440 W HA 0.327 4.987 4.660 0.000 0.000 0.297 440 W C 1.131 177.676 176.519 0.044 0.000 1.149 440 W CA 0.218 57.616 57.345 0.088 0.000 1.564 440 W CB 0.504 29.968 29.460 0.007 0.000 1.010 440 W HN -0.255 nan 8.180 nan 0.000 0.578 441 K N -0.357 120.033 120.400 -0.018 0.000 2.537 441 K HA 0.547 4.867 4.320 -0.000 0.000 0.216 441 K C 0.472 177.032 176.600 -0.067 0.000 1.349 441 K CA 1.150 57.282 56.287 -0.257 0.000 0.841 441 K CB 0.538 32.911 32.500 -0.213 0.000 1.659 441 K HN -0.097 nan 8.250 nan 0.000 0.435 442 G N 0.532 109.377 108.800 0.074 0.000 2.350 442 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.305 442 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.305 442 G C 0.092 174.999 174.900 0.012 0.000 1.479 442 G CA 0.078 45.203 45.100 0.043 0.000 0.949 442 G HN 0.035 nan 8.290 nan 0.000 0.651 443 S N -1.619 113.962 115.700 -0.199 0.000 2.537 443 S HA -0.040 4.430 4.470 -0.000 0.000 0.240 443 S C 0.679 174.851 174.600 -0.712 0.000 0.981 443 S CA 1.504 59.408 58.200 -0.494 0.000 0.948 443 S CB -0.324 62.380 63.200 -0.827 0.000 0.759 443 S HN 0.648 nan 8.310 nan 0.000 0.531 444 W N 0.352 121.620 121.300 -0.052 0.000 1.894 444 W HA 0.514 5.174 4.660 0.000 0.000 0.342 444 W C -0.601 175.921 176.519 0.004 0.000 0.861 444 W CA -1.131 55.974 57.345 -0.400 0.000 2.584 444 W CB 0.284 29.457 29.460 -0.478 0.000 1.373 444 W HN 0.221 nan 8.180 nan 0.000 0.599 445 Y N 1.155 121.685 120.300 0.383 0.000 2.344 445 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 445 Y C -0.149 175.943 175.900 0.320 0.000 1.067 445 Y CA -0.926 57.373 58.100 0.331 0.000 1.247 445 Y CB 1.088 39.644 38.460 0.160 0.000 1.113 445 Y HN -0.217 nan 8.280 nan 0.000 0.465 446 S N 6.780 122.468 115.700 -0.020 0.000 2.499 446 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 446 S C 0.357 175.002 174.600 0.076 0.000 1.257 446 S CA -0.754 57.439 58.200 -0.011 0.000 1.050 446 S CB 0.036 63.161 63.200 -0.126 0.000 0.937 446 S HN 0.628 nan 8.310 nan 0.000 0.490 447 M N 3.705 123.412 119.600 0.178 0.000 2.162 447 M HA 0.104 4.584 4.480 -0.000 0.000 0.273 447 M C 1.667 177.986 176.300 0.032 0.000 1.189 447 M CA 0.722 56.161 55.300 0.232 0.000 1.132 447 M CB -0.289 32.411 32.600 0.167 0.000 1.358 447 M HN 0.772 nan 8.290 nan 0.000 0.430 448 R N 0.067 120.431 120.500 -0.227 0.000 2.195 448 R HA 0.168 4.508 4.340 -0.000 0.000 0.197 448 R C -0.103 176.080 176.300 -0.194 0.000 0.990 448 R CA 0.601 56.263 56.100 -0.730 0.000 1.048 448 R CB 0.753 30.363 30.300 -1.151 0.000 0.997 448 R HN 0.611 nan 8.270 nan 0.000 0.502 449 K N 0.855 121.202 120.400 -0.089 0.000 2.651 449 K HA 0.173 4.493 4.320 -0.000 0.000 0.259 449 K C -1.929 174.650 176.600 -0.034 0.000 1.017 449 K CA -0.473 55.787 56.287 -0.045 0.000 0.897 449 K CB 1.419 33.859 32.500 -0.100 0.000 1.262 449 K HN -0.089 nan 8.250 nan 0.000 0.460 450 M N 3.391 122.981 119.600 -0.018 0.000 2.243 450 M HA 0.467 4.947 4.480 -0.000 0.000 0.324 450 M C -1.375 174.895 176.300 -0.051 0.000 1.031 450 M CA -0.119 55.168 55.300 -0.022 0.000 0.949 450 M CB 1.683 34.278 32.600 -0.008 0.000 1.615 450 M HN 0.499 nan 8.290 nan 0.000 0.430 451 S N 5.660 121.324 115.700 -0.061 0.000 2.556 451 S HA 0.898 5.368 4.470 -0.000 0.000 0.271 451 S C -1.152 173.409 174.600 -0.064 0.000 1.135 451 S CA -0.941 57.214 58.200 -0.076 0.000 0.858 451 S CB 1.376 64.507 63.200 -0.116 0.000 1.114 451 S HN 0.787 nan 8.310 nan 0.000 0.468 452 M N 2.460 122.035 119.600 -0.042 0.000 2.644 452 M HA 0.679 5.159 4.480 -0.000 0.000 0.304 452 M C -1.271 175.011 176.300 -0.029 0.000 1.215 452 M CA -0.713 54.573 55.300 -0.023 0.000 0.871 452 M CB 2.583 35.234 32.600 0.086 0.000 1.740 452 M HN 0.856 nan 8.290 nan 0.000 0.464 453 K N 1.386 121.784 120.400 -0.003 0.000 2.583 453 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 453 K C -1.720 175.084 176.600 0.339 0.000 0.931 453 K CA -0.696 55.678 56.287 0.146 0.000 0.849 453 K CB 1.586 34.166 32.500 0.133 0.000 1.347 453 K HN 0.707 nan 8.250 nan 0.000 0.425 454 I N -1.603 119.194 120.570 0.377 0.000 2.947 454 I HA 0.760 4.930 4.170 -0.000 0.000 0.314 454 I C -0.401 175.875 176.117 0.266 0.000 1.028 454 I CA -0.791 60.736 61.300 0.377 0.000 1.077 454 I CB 1.884 40.021 38.000 0.228 0.000 1.274 454 I HN 0.824 nan 8.210 nan 0.000 0.485 455 R N 1.784 122.331 120.500 0.078 0.000 2.858 455 R HA 0.382 4.722 4.340 -0.000 0.000 0.252 455 R C -3.006 173.212 176.300 -0.136 0.000 1.063 455 R CA -1.313 54.685 56.100 -0.170 0.000 0.955 455 R CB 1.847 31.734 30.300 -0.688 0.000 1.259 455 R HN 0.461 nan 8.270 nan 0.000 0.477 456 P HA -0.076 nan 4.420 nan 0.000 0.267 456 P C -0.272 176.975 177.300 -0.087 0.000 1.195 456 P CA 0.046 63.073 63.100 -0.122 0.000 0.773 456 P CB 0.271 31.934 31.700 -0.063 0.000 0.837 457 F N 3.564 123.282 119.950 -0.387 0.000 2.153 457 F HA 0.240 4.767 4.527 -0.000 0.000 0.276 457 F C 0.756 176.459 175.800 -0.162 0.000 1.340 457 F CA -0.006 57.830 58.000 -0.275 0.000 1.094 457 F CB -1.016 37.810 39.000 -0.289 0.000 0.964 457 F HN 0.259 nan 8.300 nan 0.000 0.522 458 F N 0.000 120.006 119.950 0.094 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.911 58.000 -0.148 0.000 1.383 458 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574