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 1fze_1_E 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 0.000 176.877 176.870 0.012 0.000 1.165 151 L CA 0.000 54.841 54.840 0.001 0.000 0.813 151 L CB 0.000 42.096 42.059 0.061 0.000 0.961 152 Y N 1.152 121.451 120.300 -0.001 0.000 2.487 152 Y HA 0.448 4.997 4.550 -0.000 0.000 0.339 152 Y C 0.563 176.462 175.900 -0.001 0.000 1.191 152 Y CA -0.919 57.181 58.100 -0.001 0.000 1.279 152 Y CB -1.685 36.774 38.460 -0.001 0.000 1.122 152 Y HN 0.009 nan 8.280 nan 0.000 0.500 153 I N 2.264 122.699 120.570 -0.224 0.000 2.648 153 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 153 I C -0.024 176.052 176.117 -0.069 0.000 1.153 153 I CA 0.373 61.553 61.300 -0.200 0.000 1.426 153 I CB 0.442 38.344 38.000 -0.164 0.000 1.381 153 I HN 0.266 nan 8.210 nan 0.000 0.571 154 D N 6.065 126.435 120.400 -0.050 0.000 2.473 154 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 154 D C 0.767 177.057 176.300 -0.017 0.000 1.089 154 D CA -0.127 53.866 54.000 -0.013 0.000 0.883 154 D CB 1.410 42.215 40.800 0.008 0.000 1.029 154 D HN 0.660 nan 8.370 nan 0.000 0.517 155 E N 0.532 120.723 120.200 -0.015 0.000 2.230 155 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 155 E C 1.778 178.374 176.600 -0.007 0.000 0.987 155 E CA 0.842 57.234 56.400 -0.014 0.000 0.841 155 E CB -0.231 29.460 29.700 -0.014 0.000 0.783 155 E HN 0.296 nan 8.360 nan 0.000 0.481 156 T N -0.127 114.426 114.554 -0.002 0.000 2.680 156 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 156 T C 1.348 176.048 174.700 0.000 0.000 1.033 156 T CA 1.514 63.614 62.100 0.001 0.000 1.152 156 T CB -1.139 67.732 68.868 0.005 0.000 0.859 156 T HN 0.072 nan 8.240 nan 0.000 0.452 157 V N 4.245 124.159 119.914 -0.000 0.000 1.909 157 V HA 0.240 4.360 4.120 -0.000 0.000 0.253 157 V C 1.301 177.393 176.094 -0.003 0.000 1.734 157 V CA 0.579 62.879 62.300 -0.000 0.000 1.661 157 V CB -1.376 30.448 31.823 0.001 0.000 1.552 157 V HN 0.871 nan 8.190 nan 0.000 0.506 158 N N -0.685 118.013 118.700 -0.003 0.000 1.910 158 N HA -0.033 4.707 4.740 -0.000 0.000 0.254 158 N C 0.286 175.794 175.510 -0.003 0.000 1.331 158 N CA 0.451 53.498 53.050 -0.004 0.000 0.775 158 N CB 0.980 39.463 38.487 -0.007 0.000 1.288 158 N HN 0.309 nan 8.380 nan 0.000 0.522 159 S N -0.106 115.593 115.700 -0.002 0.000 2.593 159 S HA 0.414 4.883 4.470 -0.000 0.000 0.178 159 S C -0.479 174.121 174.600 -0.000 0.000 1.114 159 S CA -0.082 58.117 58.200 -0.001 0.000 1.199 159 S CB -0.883 62.316 63.200 -0.002 0.000 1.564 159 S HN 0.511 nan 8.310 nan 0.000 0.407 160 N N 1.023 119.724 118.700 0.000 0.000 2.223 160 N HA 0.253 4.993 4.740 -0.000 0.000 0.309 160 N C 0.966 176.477 175.510 0.001 0.000 0.844 160 N CA 0.212 53.263 53.050 0.001 0.000 0.672 160 N CB -0.402 38.086 38.487 0.003 0.000 2.157 160 N HN 0.293 nan 8.380 nan 0.000 0.984 161 I N 1.583 122.153 120.570 0.001 0.000 2.202 161 I HA -0.021 4.149 4.170 -0.000 0.000 0.242 161 I C -1.006 175.111 176.117 0.000 0.000 1.091 161 I CA 1.131 62.432 61.300 0.001 0.000 1.368 161 I CB -0.677 37.323 38.000 0.000 0.000 1.058 161 I HN 0.172 nan 8.210 nan 0.000 0.410 162 P HA -0.140 nan 4.420 nan 0.000 0.220 162 P C 1.335 178.635 177.300 -0.000 0.000 1.144 162 P CA 1.461 64.561 63.100 -0.001 0.000 0.800 162 P CB -0.062 31.637 31.700 -0.001 0.000 0.772 163 T N -1.876 112.678 114.554 0.000 0.000 2.814 163 T HA -0.029 4.321 4.350 -0.000 0.000 0.254 163 T C 1.499 176.200 174.700 0.001 0.000 1.037 163 T CA 0.886 62.986 62.100 0.000 0.000 1.143 163 T CB -0.853 68.016 68.868 0.001 0.000 0.866 163 T HN 0.231 nan 8.240 nan 0.000 0.431 164 N N 1.031 119.732 118.700 0.001 0.000 2.609 164 N HA 0.058 4.797 4.740 -0.000 0.000 0.190 164 N C 1.577 177.088 175.510 0.002 0.000 1.157 164 N CA 0.362 53.413 53.050 0.002 0.000 0.918 164 N CB 0.070 38.558 38.487 0.003 0.000 0.978 164 N HN 0.320 nan 8.380 nan 0.000 0.448 165 L N 0.063 121.286 121.223 0.001 0.000 2.347 165 L HA 0.144 4.484 4.340 -0.000 0.000 0.196 165 L C 2.384 179.254 176.870 -0.000 0.000 1.072 165 L CA 0.405 55.245 54.840 0.000 0.000 0.817 165 L CB -0.081 41.978 42.059 0.000 0.000 1.029 165 L HN -0.208 nan 8.230 nan 0.000 0.478 166 R N -0.018 120.482 120.500 -0.001 0.000 2.119 166 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 166 R C 2.167 178.466 176.300 -0.001 0.000 1.146 166 R CA 2.187 58.287 56.100 -0.001 0.000 0.962 166 R CB -1.218 29.081 30.300 -0.001 0.000 0.863 166 R HN 0.433 nan 8.270 nan 0.000 0.442 167 V N -0.253 119.660 119.914 -0.001 0.000 2.343 167 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 167 V C 1.832 177.926 176.094 -0.001 0.000 1.051 167 V CA 1.731 64.031 62.300 -0.001 0.000 1.036 167 V CB -0.279 31.544 31.823 -0.000 0.000 0.654 167 V HN 0.301 nan 8.190 nan 0.000 0.451 168 L N 0.176 121.399 121.223 -0.000 0.000 2.131 168 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 168 L C 2.608 179.478 176.870 -0.001 0.000 1.092 168 L CA 2.213 57.053 54.840 -0.000 0.000 0.759 168 L CB -0.957 41.103 42.059 0.001 0.000 0.903 168 L HN 0.322 nan 8.230 nan 0.000 0.435 169 R N -1.304 119.195 120.500 -0.001 0.000 2.075 169 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 169 R C 2.546 178.844 176.300 -0.003 0.000 1.126 169 R CA 1.400 57.499 56.100 -0.002 0.000 0.963 169 R CB -0.239 30.060 30.300 -0.002 0.000 0.858 169 R HN 0.370 nan 8.270 nan 0.000 0.435 170 S N 1.146 116.844 115.700 -0.003 0.000 2.398 170 S HA -0.178 4.291 4.470 -0.000 0.000 0.220 170 S C 2.071 176.668 174.600 -0.005 0.000 1.038 170 S CA 1.668 59.866 58.200 -0.004 0.000 1.080 170 S CB -0.520 62.678 63.200 -0.004 0.000 1.039 170 S HN 0.505 nan 8.310 nan 0.000 0.419 171 I N 0.991 121.558 120.570 -0.005 0.000 2.423 171 I HA -0.092 4.078 4.170 -0.000 0.000 0.254 171 I C 2.099 178.212 176.117 -0.006 0.000 1.151 171 I CA 1.552 62.848 61.300 -0.006 0.000 1.421 171 I CB -1.326 36.671 38.000 -0.006 0.000 1.079 171 I HN 0.424 nan 8.210 nan 0.000 0.431 172 L N 1.687 122.908 121.223 -0.005 0.000 2.027 172 L HA -0.124 4.215 4.340 -0.000 0.000 0.206 172 L C 2.615 179.481 176.870 -0.006 0.000 1.074 172 L CA 1.861 56.698 54.840 -0.005 0.000 0.745 172 L CB -0.645 41.412 42.059 -0.003 0.000 0.898 172 L HN 0.261 nan 8.230 nan 0.000 0.433 173 E N -1.045 119.152 120.200 -0.006 0.000 2.152 173 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 173 E C 1.881 178.476 176.600 -0.008 0.000 0.983 173 E CA 0.893 57.289 56.400 -0.006 0.000 0.818 173 E CB -0.291 29.405 29.700 -0.006 0.000 0.758 173 E HN 0.597 nan 8.360 nan 0.000 0.467 174 N N 1.091 119.786 118.700 -0.008 0.000 2.069 174 N HA -0.183 4.556 4.740 -0.000 0.000 0.191 174 N C 1.949 177.452 175.510 -0.011 0.000 1.031 174 N CA 0.883 53.927 53.050 -0.009 0.000 0.852 174 N CB 0.031 38.513 38.487 -0.010 0.000 1.018 174 N HN 0.125 nan 8.380 nan 0.000 0.423 175 L N 0.664 121.881 121.223 -0.011 0.000 2.072 175 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 175 L C 2.846 179.709 176.870 -0.012 0.000 1.079 175 L CA 0.553 55.386 54.840 -0.012 0.000 0.752 175 L CB -0.631 41.421 42.059 -0.011 0.000 0.906 175 L HN 0.221 nan 8.230 nan 0.000 0.436 176 R N 0.899 121.394 120.500 -0.010 0.000 2.103 176 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 176 R C 2.419 178.713 176.300 -0.011 0.000 1.142 176 R CA 2.241 58.335 56.100 -0.010 0.000 0.960 176 R CB -0.260 30.035 30.300 -0.008 0.000 0.858 176 R HN 0.526 nan 8.270 nan 0.000 0.439 177 S N -0.089 115.604 115.700 -0.011 0.000 2.377 177 S HA -0.063 4.406 4.470 -0.000 0.000 0.223 177 S C 1.939 176.530 174.600 -0.014 0.000 1.030 177 S CA 0.840 59.033 58.200 -0.012 0.000 0.970 177 S CB -0.149 63.045 63.200 -0.011 0.000 0.830 177 S HN 0.159 nan 8.310 nan 0.000 0.473 178 K N 1.622 122.013 120.400 -0.015 0.000 2.063 178 K HA 0.084 4.404 4.320 -0.000 0.000 0.208 178 K C 1.834 178.424 176.600 -0.018 0.000 1.048 178 K CA 1.461 57.738 56.287 -0.017 0.000 0.928 178 K CB -0.708 31.781 32.500 -0.017 0.000 0.713 178 K HN 0.511 nan 8.250 nan 0.000 0.442 179 I N 0.583 121.144 120.570 -0.016 0.000 2.076 179 I HA -0.347 3.823 4.170 -0.000 0.000 0.237 179 I C 2.192 178.299 176.117 -0.018 0.000 1.059 179 I CA 1.541 62.831 61.300 -0.016 0.000 1.317 179 I CB -0.354 37.638 38.000 -0.014 0.000 1.037 179 I HN 0.283 nan 8.210 nan 0.000 0.398 180 Q N 0.459 120.250 119.800 -0.016 0.000 2.439 180 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 180 Q C 2.053 178.041 176.000 -0.020 0.000 0.978 180 Q CA 0.899 56.691 55.803 -0.018 0.000 0.897 180 Q CB -0.137 28.592 28.738 -0.016 0.000 0.956 180 Q HN 0.459 nan 8.270 nan 0.000 0.483 181 K N 1.222 121.610 120.400 -0.020 0.000 2.044 181 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 181 K C 1.894 178.478 176.600 -0.025 0.000 1.049 181 K CA 0.634 56.908 56.287 -0.022 0.000 0.945 181 K CB 0.037 32.525 32.500 -0.021 0.000 0.724 181 K HN 0.182 nan 8.250 nan 0.000 0.440 182 L N 1.059 122.267 121.223 -0.025 0.000 2.141 182 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 182 L C 2.529 179.383 176.870 -0.027 0.000 1.094 182 L CA 1.214 56.038 54.840 -0.026 0.000 0.763 182 L CB -0.463 41.581 42.059 -0.025 0.000 0.908 182 L HN 0.365 nan 8.230 nan 0.000 0.437 183 E N 0.303 120.488 120.200 -0.025 0.000 2.209 183 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 183 E C 2.196 178.777 176.600 -0.031 0.000 0.993 183 E CA 1.497 57.882 56.400 -0.026 0.000 0.819 183 E CB 0.159 29.846 29.700 -0.022 0.000 0.745 183 E HN 0.575 nan 8.360 nan 0.000 0.477 184 S N -0.065 115.614 115.700 -0.034 0.000 2.371 184 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 184 S C 1.567 176.134 174.600 -0.054 0.000 1.040 184 S CA 0.735 58.909 58.200 -0.044 0.000 0.958 184 S CB -0.192 62.983 63.200 -0.041 0.000 0.860 184 S HN 0.112 nan 8.310 nan 0.000 0.487 185 D N 1.897 122.269 120.400 -0.046 0.000 2.172 185 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 185 D C 2.024 178.294 176.300 -0.050 0.000 0.999 185 D CA 1.177 55.149 54.000 -0.047 0.000 0.856 185 D CB -0.630 40.150 40.800 -0.033 0.000 0.934 185 D HN 0.337 nan 8.370 nan 0.000 0.453 186 V N 0.291 120.180 119.914 -0.042 0.000 2.307 186 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 186 V C 2.437 178.502 176.094 -0.050 0.000 1.045 186 V CA 1.728 64.006 62.300 -0.036 0.000 1.024 186 V CB -0.573 31.233 31.823 -0.028 0.000 0.651 186 V HN 0.153 nan 8.190 nan 0.000 0.449 187 S N 0.118 115.783 115.700 -0.059 0.000 2.399 187 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 187 S C 2.185 176.715 174.600 -0.117 0.000 1.022 187 S CA 1.364 59.522 58.200 -0.070 0.000 0.983 187 S CB -0.448 62.715 63.200 -0.063 0.000 0.803 187 S HN 0.647 nan 8.310 nan 0.000 0.480 188 A N 1.258 123.985 122.820 -0.155 0.000 1.877 188 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 188 A C 2.126 179.473 177.584 -0.394 0.000 1.186 188 A CA 1.847 53.706 52.037 -0.298 0.000 0.620 188 A CB -0.784 18.051 19.000 -0.275 0.000 0.822 188 A HN 0.425 nan 8.150 nan 0.000 0.443 189 Q N -0.945 118.752 119.800 -0.172 0.000 2.084 189 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 189 Q C 1.978 177.986 176.000 0.014 0.000 0.978 189 Q CA 1.772 57.578 55.803 0.005 0.000 0.844 189 Q CB -0.375 28.396 28.738 0.055 0.000 0.898 189 Q HN 0.502 nan 8.270 nan 0.000 0.426 190 M N 0.223 119.804 119.600 -0.032 0.000 2.149 190 M HA -0.154 4.325 4.480 -0.000 0.000 0.261 190 M C 1.800 178.090 176.300 -0.017 0.000 1.064 190 M CA 1.505 56.795 55.300 -0.016 0.000 1.102 190 M CB -0.784 31.798 32.600 -0.029 0.000 1.369 190 M HN 0.267 nan 8.290 nan 0.000 0.408 191 E N -0.529 119.626 120.200 -0.076 0.000 2.028 191 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 191 E C 2.002 178.618 176.600 0.026 0.000 0.988 191 E CA 1.265 57.621 56.400 -0.072 0.000 0.799 191 E CB -0.383 29.212 29.700 -0.175 0.000 0.755 191 E HN 0.457 nan 8.360 nan 0.000 0.447 192 Y N 0.477 120.771 120.300 -0.010 0.000 2.193 192 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 192 Y C 2.639 178.534 175.900 -0.008 0.000 1.166 192 Y CA 0.549 58.643 58.100 -0.010 0.000 1.181 192 Y CB -1.049 37.403 38.460 -0.013 0.000 0.976 192 Y HN 0.139 nan 8.280 nan 0.000 0.520 193 C N -0.321 119.077 119.300 0.163 0.000 2.491 193 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 193 C C 2.546 177.570 174.990 0.056 0.000 1.455 193 C CA -0.029 59.041 59.018 0.086 0.000 1.758 193 C CB -1.222 26.555 27.740 0.062 0.000 1.745 193 C HN 0.437 nan 8.230 nan 0.000 0.558 194 R N 1.092 121.625 120.500 0.056 0.000 2.120 194 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 194 R C 0.960 177.280 176.300 0.034 0.000 1.123 194 R CA 1.462 57.583 56.100 0.035 0.000 0.975 194 R CB -0.436 29.881 30.300 0.029 0.000 0.866 194 R HN 0.672 nan 8.270 nan 0.000 0.446 195 T N 0.036 114.616 114.554 0.044 0.000 2.807 195 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 195 T C -2.283 172.433 174.700 0.026 0.000 0.993 195 T CA -1.943 60.175 62.100 0.031 0.000 0.970 195 T CB 2.521 71.408 68.868 0.031 0.000 0.950 195 T HN -0.070 nan 8.240 nan 0.000 0.441 196 P HA 0.383 nan 4.420 nan 0.000 0.278 196 P C 0.002 177.302 177.300 0.001 0.000 1.266 196 P CA -0.607 62.499 63.100 0.010 0.000 0.807 196 P CB 0.574 32.279 31.700 0.009 0.000 1.094 197 C N -0.599 118.699 119.300 -0.004 0.000 2.459 197 C HA 0.861 5.321 4.460 -0.000 0.000 0.374 197 C C 0.526 175.512 174.990 -0.007 0.000 1.241 197 C CA -0.232 58.779 59.018 -0.012 0.000 2.352 197 C CB 0.149 27.879 27.740 -0.016 0.000 2.490 197 C HN 0.738 nan 8.230 nan 0.000 0.583 198 T N -0.383 114.164 114.554 -0.011 0.000 2.883 198 T HA 0.827 5.177 4.350 -0.000 0.000 0.296 198 T C -0.509 174.184 174.700 -0.011 0.000 1.117 198 T CA -0.358 61.737 62.100 -0.008 0.000 1.006 198 T CB 1.115 69.979 68.868 -0.007 0.000 1.191 198 T HN 1.922 nan 8.240 nan 0.000 0.508 199 V N -2.205 117.703 119.914 -0.010 0.000 3.181 199 V HA 0.933 5.053 4.120 -0.000 0.000 0.308 199 V C -0.796 175.292 176.094 -0.010 0.000 1.214 199 V CA -1.106 61.187 62.300 -0.012 0.000 1.053 199 V CB 1.898 33.715 31.823 -0.011 0.000 1.069 199 V HN 1.049 nan 8.190 nan 0.000 0.441 200 S N 0.250 115.944 115.700 -0.011 0.000 2.381 200 S HA 0.392 4.862 4.470 -0.000 0.000 0.193 200 S C -0.650 173.949 174.600 -0.003 0.000 1.287 200 S CA -0.383 57.813 58.200 -0.006 0.000 1.199 200 S CB 0.677 63.874 63.200 -0.005 0.000 1.214 200 S HN 0.923 nan 8.310 nan 0.000 0.444 201 c N 3.625 122.225 118.600 -0.001 0.000 2.203 201 c HA 0.424 4.994 4.570 -0.000 0.000 0.325 201 c C 0.536 174.627 174.090 0.003 0.000 1.156 201 c CA -1.595 54.738 56.329 0.006 0.000 1.597 201 c CB -1.222 41.288 42.510 0.001 0.000 2.148 201 c HN 0.647 nan 8.230 nan 0.000 0.472 202 N N 2.537 121.246 118.700 0.015 0.000 2.475 202 N HA 0.237 4.977 4.740 -0.000 0.000 0.267 202 N C -0.232 175.258 175.510 -0.033 0.000 1.169 202 N CA -0.179 52.870 53.050 -0.002 0.000 0.947 202 N CB 0.742 39.234 38.487 0.008 0.000 1.061 202 N HN 0.480 nan 8.380 nan 0.000 0.466 203 I N 3.493 124.036 120.570 -0.045 0.000 2.598 203 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 203 I C -1.608 174.447 176.117 -0.103 0.000 1.140 203 I CA -1.249 60.007 61.300 -0.074 0.000 1.420 203 I CB -0.437 37.535 38.000 -0.046 0.000 1.387 203 I HN 0.305 nan 8.210 nan 0.000 0.553 204 P HA 0.070 nan 4.420 nan 0.000 0.268 204 P C 1.006 178.262 177.300 -0.073 0.000 1.205 204 P CA -0.303 62.689 63.100 -0.179 0.000 0.771 204 P CB 0.690 32.187 31.700 -0.339 0.000 0.858 205 V N 2.708 122.589 119.914 -0.055 0.000 2.287 205 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 205 V C 1.409 177.502 176.094 -0.001 0.000 1.053 205 V CA 1.393 63.676 62.300 -0.027 0.000 1.027 205 V CB -0.330 31.476 31.823 -0.029 0.000 0.646 205 V HN 0.419 nan 8.190 nan 0.000 0.447 206 V N 0.369 120.297 119.914 0.023 0.000 2.655 206 V HA 0.398 4.518 4.120 -0.000 0.000 0.300 206 V C 0.095 176.236 176.094 0.079 0.000 1.044 206 V CA 1.054 63.382 62.300 0.047 0.000 1.095 206 V CB 1.336 33.197 31.823 0.064 0.000 0.952 206 V HN 0.514 nan 8.190 nan 0.000 0.485 207 S N 3.494 119.210 115.700 0.026 0.000 2.588 207 S HA 0.913 5.382 4.470 -0.000 0.000 0.269 207 S C -0.445 174.135 174.600 -0.034 0.000 1.157 207 S CA 0.111 58.317 58.200 0.009 0.000 0.824 207 S CB 1.667 64.868 63.200 0.001 0.000 1.126 207 S HN 1.480 nan 8.310 nan 0.000 0.464 208 G N 1.254 110.018 108.800 -0.060 0.000 2.706 208 G HA2 0.392 4.351 3.960 -0.000 0.000 0.307 208 G HA3 0.392 4.351 3.960 -0.000 0.000 0.307 208 G C -0.425 174.427 174.900 -0.079 0.000 1.307 208 G CA -0.579 44.481 45.100 -0.067 0.000 0.790 208 G HN 0.637 nan 8.290 nan 0.000 0.503 209 K N -0.151 120.208 120.400 -0.067 0.000 2.211 209 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 209 K C 0.209 176.753 176.600 -0.093 0.000 1.050 209 K CA 1.826 58.074 56.287 -0.066 0.000 0.945 209 K CB 0.001 32.478 32.500 -0.038 0.000 0.732 209 K HN 0.600 nan 8.250 nan 0.000 0.451 210 E N -3.222 116.919 120.200 -0.098 0.000 2.421 210 E HA 0.095 4.445 4.350 -0.000 0.000 0.278 210 E C 0.242 176.768 176.600 -0.124 0.000 1.141 210 E CA -0.657 55.678 56.400 -0.109 0.000 0.880 210 E CB -0.295 29.363 29.700 -0.069 0.000 1.381 210 E HN -0.140 nan 8.360 nan 0.000 0.436 211 c N -0.127 118.395 118.600 -0.130 0.000 2.396 211 c HA -0.183 4.387 4.570 -0.000 0.000 0.279 211 c C 2.268 176.244 174.090 -0.191 0.000 1.229 211 c CA 1.688 57.904 56.329 -0.190 0.000 1.801 211 c CB -1.022 41.410 42.510 -0.130 0.000 2.050 211 c HN 0.885 nan 8.230 nan 0.000 0.491 212 E N 1.457 121.575 120.200 -0.136 0.000 2.001 212 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 212 E C 2.015 178.553 176.600 -0.103 0.000 1.002 212 E CA 1.975 58.311 56.400 -0.106 0.000 0.819 212 E CB -0.571 29.122 29.700 -0.012 0.000 0.769 212 E HN 0.644 nan 8.360 nan 0.000 0.454 213 E N -0.236 119.917 120.200 -0.079 0.000 2.147 213 E HA -0.226 4.123 4.350 -0.000 0.000 0.199 213 E C 2.176 178.710 176.600 -0.110 0.000 1.005 213 E CA 1.750 58.104 56.400 -0.078 0.000 0.810 213 E CB -0.271 29.391 29.700 -0.062 0.000 0.736 213 E HN 0.420 nan 8.360 nan 0.000 0.460 214 I N 0.608 121.084 120.570 -0.157 0.000 2.179 214 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 214 I C 2.634 178.627 176.117 -0.207 0.000 1.088 214 I CA 1.019 62.194 61.300 -0.208 0.000 1.357 214 I CB -0.287 37.493 38.000 -0.367 0.000 1.051 214 I HN 0.284 nan 8.210 nan 0.000 0.409 215 I N 0.877 121.316 120.570 -0.218 0.000 2.286 215 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 215 I C 2.758 178.802 176.117 -0.122 0.000 1.115 215 I CA 1.388 62.586 61.300 -0.171 0.000 1.392 215 I CB -0.178 37.724 38.000 -0.162 0.000 1.065 215 I HN 0.164 nan 8.210 nan 0.000 0.418 216 R N 0.674 121.103 120.500 -0.119 0.000 2.120 216 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 216 R C 1.784 178.034 176.300 -0.084 0.000 1.123 216 R CA 1.083 57.122 56.100 -0.102 0.000 0.975 216 R CB -0.300 29.939 30.300 -0.102 0.000 0.866 216 R HN 0.383 nan 8.270 nan 0.000 0.446 217 K N -0.361 119.988 120.400 -0.085 0.000 2.505 217 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 217 K C 0.673 177.239 176.600 -0.056 0.000 1.025 217 K CA 0.532 56.780 56.287 -0.066 0.000 1.086 217 K CB 0.691 33.153 32.500 -0.063 0.000 0.840 217 K HN 0.421 nan 8.250 nan 0.000 0.514 218 G N 0.741 109.503 108.800 -0.063 0.000 2.168 218 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.197 218 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.197 218 G C 0.299 175.178 174.900 -0.036 0.000 0.997 218 G CA -0.394 44.679 45.100 -0.045 0.000 0.658 218 G HN 0.390 nan 8.290 nan 0.000 0.513 219 G N 0.202 108.956 108.800 -0.077 0.000 2.494 219 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 219 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 219 G C 0.679 175.541 174.900 -0.062 0.000 0.971 219 G CA 0.560 45.606 45.100 -0.090 0.000 1.378 219 G HN 0.518 nan 8.290 nan 0.000 0.456 220 E N 1.096 121.306 120.200 0.017 0.000 2.102 220 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 220 E C 1.383 178.016 176.600 0.054 0.000 0.971 220 E CA 0.730 57.141 56.400 0.018 0.000 0.821 220 E CB 0.219 29.927 29.700 0.013 0.000 0.777 220 E HN 0.590 nan 8.360 nan 0.000 0.460 221 T N -0.580 114.036 114.554 0.102 0.000 2.909 221 T HA 0.361 4.710 4.350 -0.000 0.000 0.286 221 T C 0.197 175.008 174.700 0.185 0.000 1.002 221 T CA -0.833 61.341 62.100 0.124 0.000 1.074 221 T CB 1.823 70.746 68.868 0.092 0.000 0.984 221 T HN -0.260 nan 8.240 nan 0.000 0.495 222 S N 2.867 118.666 115.700 0.165 0.000 2.481 222 S HA 0.418 4.888 4.470 -0.000 0.000 0.276 222 S C 0.181 174.801 174.600 0.034 0.000 1.247 222 S CA -0.620 57.672 58.200 0.155 0.000 1.053 222 S CB -0.359 63.005 63.200 0.273 0.000 0.925 222 S HN 0.914 nan 8.310 nan 0.000 0.491 223 E N 2.234 122.220 120.200 -0.355 0.000 2.368 223 E HA 0.225 4.575 4.350 -0.000 0.000 0.267 223 E C -1.074 175.076 176.600 -0.749 0.000 1.216 223 E CA -1.019 55.019 56.400 -0.603 0.000 0.891 223 E CB 0.572 30.207 29.700 -0.109 0.000 1.524 223 E HN 0.436 nan 8.360 nan 0.000 0.445 224 M N 1.673 121.024 119.600 -0.416 0.000 2.219 224 M HA 0.291 4.770 4.480 -0.000 0.000 0.353 224 M C -1.738 174.398 176.300 -0.274 0.000 1.304 224 M CA 0.200 55.389 55.300 -0.185 0.000 1.115 224 M CB -0.030 32.551 32.600 -0.031 0.000 1.664 224 M HN 0.597 nan 8.290 nan 0.000 0.459 225 Y N 3.454 123.683 120.300 -0.120 0.000 2.576 225 Y HA 0.528 5.077 4.550 -0.000 0.000 0.346 225 Y C -0.893 174.951 175.900 -0.093 0.000 1.018 225 Y CA -0.914 57.125 58.100 -0.102 0.000 1.050 225 Y CB 1.742 40.133 38.460 -0.115 0.000 1.280 225 Y HN 0.621 nan 8.280 nan 0.000 0.474 226 L N 4.661 125.925 121.223 0.069 0.000 2.295 226 L HA 0.704 5.044 4.340 -0.000 0.000 0.285 226 L C -0.648 176.183 176.870 -0.066 0.000 1.035 226 L CA -0.569 54.260 54.840 -0.018 0.000 0.806 226 L CB 0.594 42.642 42.059 -0.018 0.000 1.214 226 L HN 0.566 nan 8.230 nan 0.000 0.426 227 I N 1.148 121.597 120.570 -0.202 0.000 3.145 227 I HA 0.658 4.828 4.170 -0.000 0.000 0.313 227 I C -1.197 174.734 176.117 -0.310 0.000 1.122 227 I CA -0.790 60.355 61.300 -0.260 0.000 0.987 227 I CB 2.186 39.985 38.000 -0.335 0.000 1.236 227 I HN 0.707 nan 8.210 nan 0.000 0.453 228 Q N 2.638 122.312 119.800 -0.210 0.000 2.709 228 Q HA 0.369 4.709 4.340 -0.000 0.000 0.232 228 Q C -2.503 173.458 176.000 -0.064 0.000 0.856 228 Q CA -1.410 54.323 55.803 -0.117 0.000 0.788 228 Q CB 2.459 31.170 28.738 -0.045 0.000 1.386 228 Q HN 0.476 nan 8.270 nan 0.000 0.453 229 P HA -0.143 nan 4.420 nan 0.000 0.217 229 P C -0.462 176.848 177.300 0.017 0.000 1.148 229 P CA 1.571 64.677 63.100 0.010 0.000 0.828 229 P CB 0.259 32.005 31.700 0.077 0.000 0.783 230 D N -5.135 115.282 120.400 0.029 0.000 2.692 230 D HA 0.090 4.730 4.640 -0.000 0.000 0.290 230 D C 0.418 176.734 176.300 0.027 0.000 1.281 230 D CA -0.537 53.477 54.000 0.024 0.000 0.804 230 D CB 0.065 40.882 40.800 0.027 0.000 1.331 230 D HN -0.370 nan 8.370 nan 0.000 0.432 231 S N -0.228 115.484 115.700 0.020 0.000 2.383 231 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 231 S C 1.744 176.360 174.600 0.027 0.000 1.030 231 S CA 1.801 60.013 58.200 0.020 0.000 1.002 231 S CB -0.288 62.921 63.200 0.015 0.000 0.829 231 S HN 0.520 nan 8.310 nan 0.000 0.467 232 S N 1.072 116.791 115.700 0.031 0.000 2.335 232 S HA -0.039 4.431 4.470 -0.000 0.000 0.216 232 S C 1.100 175.727 174.600 0.045 0.000 1.032 232 S CA 0.938 59.159 58.200 0.034 0.000 1.000 232 S CB -0.672 62.548 63.200 0.033 0.000 0.928 232 S HN 0.568 nan 8.310 nan 0.000 0.434 233 V N 2.051 122.001 119.914 0.060 0.000 2.673 233 V HA 0.230 4.350 4.120 -0.000 0.000 0.303 233 V C 0.072 176.224 176.094 0.097 0.000 1.046 233 V CA -0.636 61.716 62.300 0.087 0.000 1.126 233 V CB 0.023 31.930 31.823 0.139 0.000 0.934 233 V HN 0.298 nan 8.190 nan 0.000 0.487 234 K N 5.523 125.982 120.400 0.098 0.000 2.368 234 K HA 0.350 4.670 4.320 -0.000 0.000 0.282 234 K C -2.391 174.306 176.600 0.162 0.000 1.035 234 K CA -1.515 54.829 56.287 0.095 0.000 0.973 234 K CB 0.549 33.091 32.500 0.071 0.000 0.957 234 K HN 0.630 nan 8.250 nan 0.000 0.474 235 P HA -0.054 nan 4.420 nan 0.000 0.262 235 P C -1.518 175.875 177.300 0.156 0.000 1.182 235 P CA 0.413 63.559 63.100 0.077 0.000 0.761 235 P CB 0.058 31.770 31.700 0.019 0.000 0.795 236 Y N 0.208 120.507 120.300 -0.001 0.000 2.499 236 Y HA 0.623 5.173 4.550 -0.000 0.000 0.347 236 Y C 0.080 175.975 175.900 -0.008 0.000 0.987 236 Y CA -1.728 56.366 58.100 -0.009 0.000 1.044 236 Y CB 1.334 39.785 38.460 -0.015 0.000 1.245 236 Y HN 0.125 nan 8.280 nan 0.000 0.461 237 R N 1.923 122.510 120.500 0.145 0.000 2.543 237 R HA 0.641 4.981 4.340 -0.000 0.000 0.277 237 R C -1.120 175.229 176.300 0.082 0.000 1.074 237 R CA -0.479 55.653 56.100 0.053 0.000 1.076 237 R CB 1.068 31.376 30.300 0.013 0.000 0.993 237 R HN 0.631 nan 8.270 nan 0.000 0.459 238 V N 1.990 121.936 119.914 0.053 0.000 3.216 238 V HA 0.170 4.290 4.120 -0.000 0.000 0.302 238 V C -1.596 174.600 176.094 0.170 0.000 1.286 238 V CA -1.011 61.359 62.300 0.116 0.000 1.048 238 V CB 2.043 33.946 31.823 0.133 0.000 1.081 238 V HN 0.631 nan 8.190 nan 0.000 0.442 239 Y N 1.600 122.011 120.300 0.184 0.000 2.335 239 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 239 Y C -0.057 175.993 175.900 0.250 0.000 0.987 239 Y CA -0.423 57.814 58.100 0.230 0.000 1.140 239 Y CB 1.115 39.741 38.460 0.277 0.000 1.173 239 Y HN 0.709 nan 8.280 nan 0.000 0.486 240 c N 5.295 123.892 118.600 -0.005 0.000 2.330 240 c HA 0.247 4.816 4.570 -0.000 0.000 0.344 240 c C -0.202 173.959 174.090 0.118 0.000 1.273 240 c CA -0.716 55.654 56.329 0.067 0.000 1.879 240 c CB 0.052 42.473 42.510 -0.149 0.000 2.376 240 c HN 0.792 nan 8.230 nan 0.000 0.534 241 D N 3.555 124.132 120.400 0.295 0.000 2.443 241 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 241 D C 0.571 177.039 176.300 0.280 0.000 1.097 241 D CA -0.322 53.889 54.000 0.352 0.000 0.865 241 D CB 0.576 41.613 40.800 0.395 0.000 1.034 241 D HN 0.321 nan 8.370 nan 0.000 0.511 242 M N 2.561 122.265 119.600 0.173 0.000 2.530 242 M HA 0.182 4.662 4.480 -0.000 0.000 0.231 242 M C 0.075 176.457 176.300 0.136 0.000 1.180 242 M CA 0.070 55.431 55.300 0.102 0.000 0.985 242 M CB -0.879 31.740 32.600 0.031 0.000 1.623 242 M HN 0.262 nan 8.290 nan 0.000 0.475 243 N N 0.096 118.916 118.700 0.199 0.000 2.830 243 N HA 0.140 4.880 4.740 -0.000 0.000 0.232 243 N C 1.074 176.706 175.510 0.203 0.000 1.062 243 N CA 0.976 54.124 53.050 0.164 0.000 1.204 243 N CB -0.463 38.101 38.487 0.128 0.000 1.589 243 N HN 0.031 nan 8.380 nan 0.000 0.604 244 T N 1.768 116.423 114.554 0.169 0.000 1.657 244 T HA -0.291 4.059 4.350 -0.000 0.000 0.101 244 T C 1.188 175.996 174.700 0.179 0.000 1.940 244 T CA 2.014 64.174 62.100 0.100 0.000 0.846 244 T CB -0.919 67.899 68.868 -0.083 0.000 0.814 244 T HN 0.266 nan 8.240 nan 0.000 0.385 245 E N 1.077 121.491 120.200 0.356 0.000 2.002 245 E HA 0.029 4.378 4.350 -0.000 0.000 0.196 245 E C 2.214 179.022 176.600 0.347 0.000 0.974 245 E CA 1.174 57.814 56.400 0.401 0.000 0.853 245 E CB -0.440 29.642 29.700 0.637 0.000 0.808 245 E HN 0.628 nan 8.360 nan 0.000 0.492 246 N N -1.441 117.493 118.700 0.389 0.000 2.463 246 N HA 0.103 4.843 4.740 -0.000 0.000 0.183 246 N C 0.957 176.500 175.510 0.055 0.000 1.064 246 N CA 0.493 53.619 53.050 0.126 0.000 0.879 246 N CB 1.571 40.072 38.487 0.024 0.000 1.148 246 N HN 0.311 nan 8.380 nan 0.000 0.451 247 G N 0.143 108.951 108.800 0.013 0.000 2.296 247 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 247 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 247 G C 0.686 175.448 174.900 -0.229 0.000 1.000 247 G CA -0.181 44.924 45.100 0.009 0.000 0.672 247 G HN 0.353 nan 8.290 nan 0.000 0.483 248 G N 0.441 108.913 108.800 -0.546 0.000 3.375 248 G HA2 0.340 4.300 3.960 -0.000 0.000 0.247 248 G HA3 0.340 4.300 3.960 -0.000 0.000 0.247 248 G C 0.264 174.877 174.900 -0.478 0.000 1.343 248 G CA -0.439 44.393 45.100 -0.446 0.000 1.368 248 G HN 0.402 nan 8.290 nan 0.000 0.549 249 W N 0.900 122.221 121.300 0.035 0.000 2.481 249 W HA 0.349 5.009 4.660 -0.000 0.000 0.320 249 W C 0.152 176.713 176.519 0.068 0.000 1.209 249 W CA -0.809 56.569 57.345 0.054 0.000 1.400 249 W CB 0.692 30.188 29.460 0.060 0.000 1.361 249 W HN -0.149 nan 8.180 nan 0.000 0.456 250 T N 3.654 118.391 114.554 0.304 0.000 2.794 250 T HA 0.174 4.524 4.350 -0.000 0.000 0.304 250 T C 0.209 175.067 174.700 0.263 0.000 0.973 250 T CA -0.573 61.664 62.100 0.228 0.000 0.972 250 T CB 0.219 69.174 68.868 0.145 0.000 0.952 250 T HN 0.030 nan 8.240 nan 0.000 0.509 251 V N 5.561 125.647 119.914 0.287 0.000 2.450 251 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 251 V C 1.150 177.308 176.094 0.106 0.000 1.019 251 V CA 0.170 62.585 62.300 0.192 0.000 1.062 251 V CB 0.184 32.136 31.823 0.216 0.000 0.979 251 V HN 0.777 nan 8.190 nan 0.000 0.477 252 I N 2.815 123.386 120.570 0.001 0.000 3.265 252 I HA 0.147 4.317 4.170 -0.000 0.000 0.282 252 I C 0.858 176.785 176.117 -0.316 0.000 1.207 252 I CA 1.036 62.265 61.300 -0.118 0.000 1.449 252 I CB 0.114 38.098 38.000 -0.027 0.000 1.121 252 I HN 0.689 nan 8.210 nan 0.000 0.442 253 Q N 0.695 120.365 119.800 -0.216 0.000 2.426 253 Q HA 0.325 4.665 4.340 -0.000 0.000 0.278 253 Q C -1.856 174.036 176.000 -0.180 0.000 1.007 253 Q CA -0.536 55.203 55.803 -0.105 0.000 0.850 253 Q CB 2.160 31.115 28.738 0.362 0.000 1.427 253 Q HN 0.143 nan 8.270 nan 0.000 0.391 254 N N 1.494 120.090 118.700 -0.173 0.000 2.493 254 N HA 0.426 5.166 4.740 -0.000 0.000 0.279 254 N C -1.899 173.579 175.510 -0.054 0.000 1.082 254 N CA -0.337 52.628 53.050 -0.142 0.000 0.963 254 N CB 1.188 39.542 38.487 -0.223 0.000 1.627 254 N HN 0.431 nan 8.380 nan 0.000 0.499 255 R N 2.002 122.453 120.500 -0.081 0.000 2.670 255 R HA 0.449 4.789 4.340 -0.000 0.000 0.289 255 R C 0.078 176.361 176.300 -0.029 0.000 0.965 255 R CA -0.412 55.644 56.100 -0.074 0.000 0.899 255 R CB 1.514 31.757 30.300 -0.095 0.000 1.173 255 R HN 0.910 nan 8.270 nan 0.000 0.456 256 Q N -0.375 119.407 119.800 -0.029 0.000 1.897 256 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 256 Q C -0.458 175.496 176.000 -0.076 0.000 0.677 256 Q CA 0.190 55.969 55.803 -0.040 0.000 0.808 256 Q CB 0.547 29.248 28.738 -0.061 0.000 1.229 256 Q HN 0.492 nan 8.270 nan 0.000 0.421 257 D N -0.380 119.869 120.400 -0.252 0.000 2.345 257 D HA 0.202 4.842 4.640 -0.000 0.000 0.290 257 D C 1.069 176.942 176.300 -0.713 0.000 1.107 257 D CA 0.673 54.501 54.000 -0.288 0.000 0.836 257 D CB 0.459 41.231 40.800 -0.047 0.000 1.406 257 D HN 0.413 nan 8.370 nan 0.000 0.532 258 G N 0.808 109.064 108.800 -0.906 0.000 2.171 258 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.238 258 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.238 258 G C 0.856 175.657 174.900 -0.164 0.000 1.039 258 G CA 0.658 45.360 45.100 -0.662 0.000 0.759 258 G HN 0.785 nan 8.290 nan 0.000 0.501 259 S N -2.145 113.510 115.700 -0.075 0.000 2.593 259 S HA 0.533 5.003 4.470 -0.000 0.000 0.217 259 S C 0.639 175.286 174.600 0.078 0.000 0.966 259 S CA 0.553 58.757 58.200 0.006 0.000 0.914 259 S CB 1.021 64.225 63.200 0.006 0.000 0.776 259 S HN 0.941 nan 8.310 nan 0.000 0.523 260 V N 2.151 122.169 119.914 0.174 0.000 2.656 260 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 260 V C -0.966 175.315 176.094 0.311 0.000 1.051 260 V CA -1.009 61.427 62.300 0.227 0.000 0.893 260 V CB 1.870 33.856 31.823 0.272 0.000 0.999 260 V HN 0.232 nan 8.190 nan 0.000 0.426 261 D N 2.672 123.152 120.400 0.134 0.000 2.358 261 D HA 0.176 4.816 4.640 -0.000 0.000 0.258 261 D C 0.161 176.475 176.300 0.023 0.000 1.223 261 D CA 0.254 54.321 54.000 0.111 0.000 0.886 261 D CB 0.831 41.629 40.800 -0.004 0.000 1.120 261 D HN 0.362 nan 8.370 nan 0.000 0.482 262 F N 1.356 121.375 119.950 0.116 0.000 2.731 262 F HA 0.263 4.790 4.527 -0.000 0.000 0.298 262 F C 2.008 177.917 175.800 0.182 0.000 1.106 262 F CA -0.189 57.925 58.000 0.191 0.000 1.329 262 F CB 0.439 39.602 39.000 0.271 0.000 1.100 262 F HN 0.441 nan 8.300 nan 0.000 0.592 263 G N 2.169 111.136 108.800 0.280 0.000 2.821 263 G HA2 0.389 4.349 3.960 -0.000 0.000 0.289 263 G HA3 0.389 4.349 3.960 -0.000 0.000 0.289 263 G C 0.180 175.292 174.900 0.352 0.000 0.771 263 G CA -0.266 45.034 45.100 0.333 0.000 1.908 263 G HN 0.100 nan 8.290 nan 0.000 0.539 264 R N 0.966 121.621 120.500 0.258 0.000 2.912 264 R HA 0.435 4.775 4.340 -0.000 0.000 0.262 264 R C -0.112 176.108 176.300 -0.134 0.000 1.057 264 R CA -0.977 55.098 56.100 -0.042 0.000 0.981 264 R CB 2.200 32.151 30.300 -0.582 0.000 1.201 264 R HN 0.287 nan 8.270 nan 0.000 0.484 265 K N 0.353 120.581 120.400 -0.287 0.000 2.155 265 K HA 0.047 4.367 4.320 -0.000 0.000 0.237 265 K C 0.901 177.555 176.600 0.090 0.000 1.040 265 K CA -0.523 55.608 56.287 -0.259 0.000 0.912 265 K CB 0.618 32.970 32.500 -0.246 0.000 1.137 265 K HN 0.517 nan 8.250 nan 0.000 0.498 266 W N 1.816 123.105 121.300 -0.018 0.000 2.302 266 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 266 W C 1.389 178.018 176.519 0.183 0.000 1.241 266 W CA 2.526 59.942 57.345 0.120 0.000 1.264 266 W CB -0.306 29.203 29.460 0.082 0.000 1.154 266 W HN 0.793 nan 8.180 nan 0.000 0.483 267 D N -0.676 119.884 120.400 0.267 0.000 2.092 267 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 267 D C -0.715 175.633 176.300 0.079 0.000 0.994 267 D CA 2.347 56.449 54.000 0.169 0.000 0.828 267 D CB -1.174 39.722 40.800 0.160 0.000 0.963 267 D HN 0.008 nan 8.370 nan 0.000 0.450 268 P HA -0.135 nan 4.420 nan 0.000 0.216 268 P C 0.727 178.134 177.300 0.179 0.000 1.150 268 P CA 1.105 64.211 63.100 0.009 0.000 0.837 268 P CB -0.090 31.450 31.700 -0.268 0.000 0.786 269 Y N 0.279 120.646 120.300 0.112 0.000 2.163 269 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 269 Y C 2.564 178.503 175.900 0.066 0.000 1.136 269 Y CA 1.553 59.766 58.100 0.188 0.000 1.147 269 Y CB -0.585 37.860 38.460 -0.025 0.000 0.987 269 Y HN -0.134 nan 8.280 nan 0.000 0.509 270 K N -0.161 120.213 120.400 -0.043 0.000 2.097 270 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 270 K C 1.675 178.262 176.600 -0.021 0.000 1.049 270 K CA 1.632 57.837 56.287 -0.136 0.000 0.933 270 K CB -0.010 32.448 32.500 -0.069 0.000 0.717 270 K HN 0.276 nan 8.250 nan 0.000 0.442 271 Q N -0.146 119.679 119.800 0.041 0.000 2.302 271 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 271 Q C 0.590 176.600 176.000 0.017 0.000 0.936 271 Q CA 0.938 56.757 55.803 0.028 0.000 0.886 271 Q CB 0.727 29.496 28.738 0.052 0.000 0.986 271 Q HN 0.523 nan 8.270 nan 0.000 0.487 272 G N 1.492 110.359 108.800 0.112 0.000 2.712 272 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 272 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 272 G C -0.701 174.284 174.900 0.141 0.000 1.181 272 G CA -0.351 44.783 45.100 0.056 0.000 0.762 272 G HN 0.238 nan 8.290 nan 0.000 0.641 273 F N -0.568 119.390 119.950 0.013 0.000 2.711 273 F HA 0.937 5.464 4.527 -0.000 0.000 0.313 273 F C 0.716 176.506 175.800 -0.017 0.000 1.141 273 F CA -0.183 57.782 58.000 -0.058 0.000 0.941 273 F CB 1.121 40.016 39.000 -0.176 0.000 1.349 273 F HN 2.508 nan 8.300 nan 0.000 0.464 274 G N 1.241 110.155 108.800 0.189 0.000 2.582 274 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.222 274 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.222 274 G C -2.016 172.930 174.900 0.077 0.000 1.311 274 G CA -0.833 44.348 45.100 0.134 0.000 0.915 274 G HN 0.963 nan 8.290 nan 0.000 0.528 275 N N 0.313 119.073 118.700 0.100 0.000 2.444 275 N HA 0.405 5.145 4.740 -0.000 0.000 0.262 275 N C 1.445 176.940 175.510 -0.024 0.000 0.974 275 N CA -0.104 52.963 53.050 0.028 0.000 0.933 275 N CB 1.926 40.443 38.487 0.050 0.000 1.137 275 N HN 0.386 nan 8.380 nan 0.000 0.498 276 V N 1.230 120.972 119.914 -0.288 0.000 2.270 276 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 276 V C 1.032 177.074 176.094 -0.087 0.000 1.043 276 V CA 1.680 63.589 62.300 -0.652 0.000 1.014 276 V CB -0.331 31.113 31.823 -0.632 0.000 0.645 276 V HN 0.803 nan 8.190 nan 0.000 0.447 277 A N -0.942 121.887 122.820 0.014 0.000 2.588 277 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 277 A C -0.441 177.178 177.584 0.059 0.000 1.136 277 A CA 0.211 52.323 52.037 0.125 0.000 0.681 277 A CB 1.729 20.922 19.000 0.322 0.000 1.282 277 A HN 0.332 nan 8.150 nan 0.000 0.421 278 T N -1.347 113.240 114.554 0.054 0.000 2.900 278 T HA 0.584 4.934 4.350 -0.000 0.000 0.303 278 T C -0.429 174.259 174.700 -0.019 0.000 1.142 278 T CA -0.805 61.301 62.100 0.010 0.000 1.007 278 T CB 0.847 69.715 68.868 -0.000 0.000 1.156 278 T HN 0.674 nan 8.240 nan 0.000 0.490 279 N N 0.869 119.540 118.700 -0.049 0.000 2.381 279 N HA 0.422 5.162 4.740 -0.000 0.000 0.241 279 N C 0.859 176.303 175.510 -0.110 0.000 1.279 279 N CA -0.003 52.984 53.050 -0.104 0.000 0.896 279 N CB 0.608 39.044 38.487 -0.084 0.000 1.118 279 N HN 0.922 nan 8.380 nan 0.000 0.438 280 T N -2.434 112.018 114.554 -0.169 0.000 2.892 280 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 280 T C -0.708 173.935 174.700 -0.095 0.000 1.004 280 T CA -1.033 60.990 62.100 -0.128 0.000 0.950 280 T CB 0.320 69.088 68.868 -0.167 0.000 1.309 280 T HN 0.507 nan 8.240 nan 0.000 0.592 281 D N -0.667 119.693 120.400 -0.067 0.000 2.339 281 D HA 0.472 5.112 4.640 -0.000 0.000 0.256 281 D C 1.390 177.664 176.300 -0.044 0.000 1.214 281 D CA 0.179 54.152 54.000 -0.046 0.000 0.877 281 D CB 0.138 40.920 40.800 -0.028 0.000 1.111 281 D HN 1.052 nan 8.370 nan 0.000 0.478 282 G N 2.135 110.913 108.800 -0.038 0.000 2.458 282 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 282 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 282 G C 0.375 175.258 174.900 -0.028 0.000 1.113 282 G CA 0.057 45.142 45.100 -0.025 0.000 0.655 282 G HN 0.557 nan 8.290 nan 0.000 0.513 283 K N 1.880 122.241 120.400 -0.065 0.000 2.326 283 K HA 0.201 4.520 4.320 -0.000 0.000 0.275 283 K C 1.594 178.140 176.600 -0.091 0.000 1.018 283 K CA 0.163 56.400 56.287 -0.083 0.000 0.962 283 K CB 0.686 33.037 32.500 -0.249 0.000 0.953 283 K HN 0.636 nan 8.250 nan 0.000 0.475 284 N N 1.893 120.607 118.700 0.023 0.000 2.171 284 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 284 N C 0.681 176.219 175.510 0.046 0.000 1.021 284 N CA 1.022 54.100 53.050 0.047 0.000 0.854 284 N CB -0.602 37.940 38.487 0.092 0.000 0.994 284 N HN 0.589 nan 8.380 nan 0.000 0.426 285 Y N 0.429 120.707 120.300 -0.037 0.000 2.300 285 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 285 Y C 0.116 175.997 175.900 -0.032 0.000 1.270 285 Y CA -2.183 55.884 58.100 -0.054 0.000 1.352 285 Y CB 0.198 38.604 38.460 -0.090 0.000 1.286 285 Y HN -0.086 nan 8.280 nan 0.000 0.536 286 c N 3.524 122.114 118.600 -0.017 0.000 2.145 286 c HA 0.337 4.907 4.570 -0.000 0.000 0.374 286 c C 1.684 175.797 174.090 0.038 0.000 1.035 286 c CA 0.026 56.329 56.329 -0.043 0.000 1.431 286 c CB -1.066 41.457 42.510 0.022 0.000 1.789 286 c HN 1.124 nan 8.230 nan 0.000 0.483 287 G N 2.041 110.777 108.800 -0.106 0.000 2.920 287 G HA2 0.163 4.123 3.960 -0.000 0.000 0.208 287 G HA3 0.163 4.123 3.960 -0.000 0.000 0.208 287 G C 0.388 175.467 174.900 0.298 0.000 1.159 287 G CA 0.296 45.463 45.100 0.112 0.000 0.784 287 G HN 0.640 nan 8.290 nan 0.000 0.535 288 L N 1.758 123.116 121.223 0.224 0.000 2.341 288 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 288 L C -2.124 174.791 176.870 0.076 0.000 1.005 288 L CA -2.369 52.562 54.840 0.152 0.000 0.818 288 L CB 2.678 44.757 42.059 0.033 0.000 1.259 288 L HN -0.114 nan 8.230 nan 0.000 0.418 289 P HA 0.202 nan 4.420 nan 0.000 0.274 289 P C -0.504 176.742 177.300 -0.089 0.000 1.246 289 P CA -0.132 62.709 63.100 -0.432 0.000 0.795 289 P CB 1.460 32.623 31.700 -0.896 0.000 1.006 290 G N 0.088 108.927 108.800 0.065 0.000 2.685 290 G HA2 0.340 4.300 3.960 -0.000 0.000 0.298 290 G HA3 0.340 4.300 3.960 -0.000 0.000 0.298 290 G C -0.981 174.055 174.900 0.227 0.000 1.277 290 G CA -0.677 44.489 45.100 0.109 0.000 0.986 290 G HN 0.432 nan 8.290 nan 0.000 0.487 291 E N -0.147 120.170 120.200 0.195 0.000 2.344 291 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 291 E C -1.011 175.828 176.600 0.399 0.000 1.021 291 E CA 0.331 56.889 56.400 0.264 0.000 0.887 291 E CB 0.891 30.761 29.700 0.283 0.000 0.997 291 E HN 0.515 nan 8.360 nan 0.000 0.429 292 Y N 0.356 120.788 120.300 0.221 0.000 2.750 292 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 292 Y C -1.986 173.937 175.900 0.039 0.000 1.252 292 Y CA -1.407 56.713 58.100 0.033 0.000 1.064 292 Y CB 1.243 39.686 38.460 -0.029 0.000 1.321 292 Y HN 0.584 nan 8.280 nan 0.000 0.451 293 W N 4.594 125.649 121.300 -0.408 0.000 2.687 293 W HA 0.554 5.214 4.660 -0.000 0.000 0.328 293 W C -2.018 174.336 176.519 -0.275 0.000 1.012 293 W CA -0.994 56.045 57.345 -0.510 0.000 1.262 293 W CB 1.912 30.689 29.460 -1.137 0.000 1.331 293 W HN 0.820 nan 8.180 nan 0.000 0.433 294 L N 5.235 126.096 121.223 -0.604 0.000 2.456 294 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 294 L C 1.216 177.638 176.870 -0.748 0.000 1.189 294 L CA 0.995 55.566 54.840 -0.448 0.000 0.846 294 L CB 0.589 42.468 42.059 -0.301 0.000 1.111 294 L HN 0.534 nan 8.230 nan 0.000 0.475 295 G N 3.224 111.792 108.800 -0.386 0.000 2.474 295 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.233 295 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.233 295 G C 0.691 175.394 174.900 -0.329 0.000 1.278 295 G CA 0.237 45.186 45.100 -0.253 0.000 0.861 295 G HN 0.969 nan 8.290 nan 0.000 0.567 296 N N 0.603 119.147 118.700 -0.260 0.000 2.149 296 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 296 N C 1.543 176.835 175.510 -0.362 0.000 1.019 296 N CA 1.465 54.204 53.050 -0.518 0.000 0.857 296 N CB 0.083 37.790 38.487 -1.300 0.000 0.997 296 N HN 0.536 nan 8.380 nan 0.000 0.426 297 D N 0.982 121.272 120.400 -0.184 0.000 2.084 297 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 297 D C 1.687 177.930 176.300 -0.095 0.000 0.990 297 D CA 1.104 55.095 54.000 -0.016 0.000 0.826 297 D CB -0.180 40.634 40.800 0.023 0.000 0.971 297 D HN 0.254 nan 8.370 nan 0.000 0.453 298 K N 0.296 120.574 120.400 -0.204 0.000 2.127 298 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 298 K C 2.318 178.836 176.600 -0.137 0.000 1.047 298 K CA 0.847 56.972 56.287 -0.269 0.000 0.927 298 K CB -0.109 32.089 32.500 -0.503 0.000 0.716 298 K HN 0.219 nan 8.250 nan 0.000 0.450 299 I N -0.023 120.437 120.570 -0.183 0.000 2.141 299 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 299 I C 2.643 178.695 176.117 -0.109 0.000 1.071 299 I CA 0.869 62.082 61.300 -0.146 0.000 1.345 299 I CB -0.514 37.364 38.000 -0.204 0.000 1.066 299 I HN 0.146 nan 8.210 nan 0.000 0.406 300 S N 0.455 116.108 115.700 -0.078 0.000 2.378 300 S HA -0.347 4.123 4.470 -0.000 0.000 0.229 300 S C 2.153 176.737 174.600 -0.027 0.000 1.052 300 S CA 2.190 60.381 58.200 -0.015 0.000 1.084 300 S CB -0.466 62.820 63.200 0.143 0.000 0.950 300 S HN 0.433 nan 8.310 nan 0.000 0.440 301 Q N 0.562 120.360 119.800 -0.003 0.000 2.077 301 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 301 Q C 2.270 178.268 176.000 -0.003 0.000 0.989 301 Q CA 1.903 57.712 55.803 0.010 0.000 0.853 301 Q CB -0.568 28.187 28.738 0.030 0.000 0.907 301 Q HN 0.678 nan 8.270 nan 0.000 0.418 302 L N 0.492 121.711 121.223 -0.007 0.000 2.005 302 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 302 L C 2.822 179.653 176.870 -0.066 0.000 1.072 302 L CA 1.959 56.793 54.840 -0.010 0.000 0.744 302 L CB -1.138 40.935 42.059 0.023 0.000 0.895 302 L HN 0.379 nan 8.230 nan 0.000 0.433 303 T N -2.030 112.433 114.554 -0.152 0.000 2.737 303 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 303 T C 1.844 176.448 174.700 -0.160 0.000 1.040 303 T CA 1.203 63.149 62.100 -0.256 0.000 1.142 303 T CB -0.408 68.123 68.868 -0.561 0.000 0.861 303 T HN 0.322 nan 8.240 nan 0.000 0.456 304 R N 0.037 120.472 120.500 -0.109 0.000 2.299 304 R HA 0.352 4.692 4.340 -0.000 0.000 0.197 304 R C 2.370 178.650 176.300 -0.034 0.000 0.971 304 R CA 0.544 56.607 56.100 -0.061 0.000 1.030 304 R CB -0.382 29.897 30.300 -0.035 0.000 0.932 304 R HN 0.455 nan 8.270 nan 0.000 0.477 305 M N 0.239 119.820 119.600 -0.032 0.000 2.374 305 M HA -0.016 4.463 4.480 -0.000 0.000 0.264 305 M C 0.419 176.707 176.300 -0.019 0.000 1.067 305 M CA 1.183 56.473 55.300 -0.016 0.000 1.103 305 M CB 0.397 32.992 32.600 -0.010 0.000 1.402 305 M HN 0.189 nan 8.290 nan 0.000 0.444 306 G N -0.834 107.948 108.800 -0.030 0.000 2.320 306 G HA2 0.300 4.260 3.960 -0.000 0.000 0.296 306 G HA3 0.300 4.260 3.960 -0.000 0.000 0.296 306 G C -3.222 171.660 174.900 -0.030 0.000 1.306 306 G CA -1.100 43.983 45.100 -0.028 0.000 0.836 306 G HN -0.077 nan 8.290 nan 0.000 0.517 307 P HA 0.353 nan 4.420 nan 0.000 0.265 307 P C -0.457 176.852 177.300 0.015 0.000 1.222 307 P CA 0.535 63.647 63.100 0.021 0.000 0.767 307 P CB 0.863 32.600 31.700 0.062 0.000 0.801 308 T N 2.965 117.545 114.554 0.042 0.000 2.807 308 T HA 0.321 4.671 4.350 -0.000 0.000 0.279 308 T C -0.199 174.607 174.700 0.176 0.000 0.993 308 T CA -0.812 61.338 62.100 0.084 0.000 0.970 308 T CB 1.057 69.960 68.868 0.059 0.000 0.950 308 T HN 0.385 nan 8.240 nan 0.000 0.441 309 E N 2.586 122.926 120.200 0.234 0.000 2.231 309 E HA 0.617 4.967 4.350 -0.000 0.000 0.277 309 E C -1.092 175.722 176.600 0.356 0.000 0.999 309 E CA -1.014 55.550 56.400 0.273 0.000 0.827 309 E CB 1.362 31.331 29.700 0.448 0.000 1.101 309 E HN 0.317 nan 8.360 nan 0.000 0.393 310 L N 3.702 125.080 121.223 0.259 0.000 2.333 310 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 310 L C -1.682 175.131 176.870 -0.095 0.000 1.004 310 L CA -0.948 53.950 54.840 0.098 0.000 0.820 310 L CB 1.642 43.571 42.059 -0.217 0.000 1.247 310 L HN 0.692 nan 8.230 nan 0.000 0.416 311 L N 6.389 127.459 121.223 -0.256 0.000 2.341 311 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 311 L C -1.302 175.368 176.870 -0.333 0.000 1.005 311 L CA -0.165 54.361 54.840 -0.523 0.000 0.818 311 L CB 1.545 43.023 42.059 -0.969 0.000 1.259 311 L HN 0.586 nan 8.230 nan 0.000 0.418 312 I N 4.456 124.865 120.570 -0.270 0.000 2.439 312 I HA 0.397 4.567 4.170 -0.000 0.000 0.283 312 I C -0.592 175.324 176.117 -0.335 0.000 1.023 312 I CA -0.442 60.719 61.300 -0.232 0.000 1.100 312 I CB 1.597 39.517 38.000 -0.132 0.000 1.238 312 I HN 0.614 nan 8.210 nan 0.000 0.445 313 E N 7.788 127.797 120.200 -0.319 0.000 2.191 313 E HA 0.710 5.060 4.350 -0.000 0.000 0.274 313 E C -0.654 175.763 176.600 -0.304 0.000 0.948 313 E CA -0.790 55.411 56.400 -0.332 0.000 0.802 313 E CB 2.355 31.880 29.700 -0.292 0.000 1.137 313 E HN 0.533 nan 8.360 nan 0.000 0.397 314 M N 0.142 119.537 119.600 -0.342 0.000 2.667 314 M HA 0.652 5.132 4.480 -0.000 0.000 0.286 314 M C -1.257 174.932 176.300 -0.184 0.000 1.270 314 M CA -0.860 54.292 55.300 -0.246 0.000 0.826 314 M CB 2.661 35.110 32.600 -0.253 0.000 1.743 314 M HN 0.427 nan 8.290 nan 0.000 0.460 315 E N 1.283 121.462 120.200 -0.034 0.000 2.335 315 E HA 0.301 4.651 4.350 -0.000 0.000 0.280 315 E C -1.958 174.715 176.600 0.122 0.000 0.918 315 E CA -0.620 55.804 56.400 0.040 0.000 0.765 315 E CB 2.272 31.921 29.700 -0.084 0.000 1.218 315 E HN 0.818 nan 8.360 nan 0.000 0.425 316 D N 1.674 122.232 120.400 0.263 0.000 2.451 316 D HA 0.084 4.724 4.640 -0.000 0.000 0.259 316 D C 0.316 176.633 176.300 0.029 0.000 1.201 316 D CA -0.389 53.747 54.000 0.227 0.000 1.028 316 D CB 0.283 41.161 40.800 0.130 0.000 1.095 316 D HN 0.530 nan 8.370 nan 0.000 0.539 317 W N -0.725 120.649 121.300 0.125 0.000 3.204 317 W HA 0.213 4.872 4.660 -0.000 0.000 0.249 317 W C 1.098 177.629 176.519 0.020 0.000 1.322 317 W CA -0.168 57.178 57.345 0.002 0.000 1.593 317 W CB -0.052 29.363 29.460 -0.075 0.000 1.122 317 W HN 0.261 nan 8.180 nan 0.000 0.710 318 K N -0.390 120.122 120.400 0.188 0.000 2.414 318 K HA 0.325 4.645 4.320 -0.000 0.000 0.204 318 K C 1.558 178.204 176.600 0.077 0.000 1.026 318 K CA 0.482 56.841 56.287 0.119 0.000 1.108 318 K CB 0.699 33.256 32.500 0.094 0.000 0.855 318 K HN 0.068 nan 8.250 nan 0.000 0.517 319 G N 1.605 110.435 108.800 0.050 0.000 2.267 319 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 319 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 319 G C -0.176 174.750 174.900 0.044 0.000 0.998 319 G CA 0.208 45.321 45.100 0.021 0.000 0.620 319 G HN 0.341 nan 8.290 nan 0.000 0.529 320 D N 1.537 122.001 120.400 0.107 0.000 2.414 320 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 320 D C 0.727 177.118 176.300 0.151 0.000 1.129 320 D CA 0.663 54.754 54.000 0.153 0.000 0.885 320 D CB 0.781 41.740 40.800 0.265 0.000 1.198 320 D HN 0.552 nan 8.370 nan 0.000 0.437 321 K N 0.162 120.556 120.400 -0.010 0.000 2.385 321 K HA 0.730 5.050 4.320 -0.000 0.000 0.248 321 K C -0.786 175.571 176.600 -0.404 0.000 0.955 321 K CA -1.094 55.080 56.287 -0.188 0.000 0.816 321 K CB 2.490 34.896 32.500 -0.157 0.000 1.250 321 K HN 0.253 nan 8.250 nan 0.000 0.434 322 V N -1.744 117.794 119.914 -0.626 0.000 3.012 322 V HA 0.553 4.672 4.120 -0.000 0.000 0.307 322 V C -1.069 174.681 176.094 -0.573 0.000 1.166 322 V CA -1.218 60.660 62.300 -0.704 0.000 0.974 322 V CB 1.610 32.696 31.823 -1.228 0.000 1.040 322 V HN 0.912 nan 8.190 nan 0.000 0.428 323 K N 2.148 122.285 120.400 -0.439 0.000 2.258 323 K HA 1.002 5.321 4.320 -0.000 0.000 0.236 323 K C -0.584 175.823 176.600 -0.321 0.000 1.008 323 K CA -0.486 55.579 56.287 -0.371 0.000 0.869 323 K CB 2.455 34.787 32.500 -0.280 0.000 1.171 323 K HN 1.605 nan 8.250 nan 0.000 0.447 324 A N 1.687 124.361 122.820 -0.244 0.000 2.599 324 A HA 0.271 4.591 4.320 -0.000 0.000 0.281 324 A C -1.947 175.634 177.584 -0.004 0.000 1.137 324 A CA -0.578 51.449 52.037 -0.017 0.000 0.767 324 A CB 0.148 19.157 19.000 0.016 0.000 1.266 324 A HN 0.862 nan 8.150 nan 0.000 0.420 325 H N 1.021 119.951 119.070 -0.233 0.000 2.467 325 H HA 0.605 5.160 4.556 -0.000 0.000 0.326 325 H C -1.611 173.497 175.328 -0.367 0.000 1.094 325 H CA -0.262 55.654 56.048 -0.220 0.000 1.253 325 H CB 0.901 30.524 29.762 -0.232 0.000 1.439 325 H HN 0.618 nan 8.280 nan 0.000 0.479 326 Y N 3.002 123.463 120.300 0.268 0.000 2.426 326 Y HA 0.203 4.753 4.550 -0.000 0.000 0.325 326 Y C 1.202 177.146 175.900 0.074 0.000 0.989 326 Y CA -0.465 57.719 58.100 0.140 0.000 1.284 326 Y CB 1.858 40.344 38.460 0.043 0.000 1.104 326 Y HN 0.947 nan 8.280 nan 0.000 0.481 327 G N 2.057 110.827 108.800 -0.050 0.000 2.479 327 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.220 327 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.220 327 G C 0.701 175.321 174.900 -0.466 0.000 1.115 327 G CA 0.762 45.537 45.100 -0.542 0.000 0.757 327 G HN 0.758 nan 8.290 nan 0.000 0.560 328 G N -1.107 107.631 108.800 -0.103 0.000 2.461 328 G HA2 0.533 4.493 3.960 -0.000 0.000 0.323 328 G HA3 0.533 4.493 3.960 -0.000 0.000 0.323 328 G C -1.916 173.094 174.900 0.183 0.000 1.229 328 G CA -0.650 44.453 45.100 0.005 0.000 0.941 328 G HN 0.092 nan 8.290 nan 0.000 0.477 329 F N 1.854 121.781 119.950 -0.038 0.000 2.622 329 F HA 0.718 5.245 4.527 -0.000 0.000 0.318 329 F C -0.532 175.230 175.800 -0.064 0.000 1.135 329 F CA -0.953 57.011 58.000 -0.060 0.000 1.015 329 F CB 1.989 40.972 39.000 -0.029 0.000 1.275 329 F HN 0.775 nan 8.300 nan 0.000 0.457 330 T N 2.038 116.425 114.554 -0.277 0.000 2.894 330 T HA 0.786 5.136 4.350 -0.000 0.000 0.309 330 T C -1.881 172.559 174.700 -0.433 0.000 1.208 330 T CA -0.860 60.989 62.100 -0.419 0.000 1.016 330 T CB 1.650 70.423 68.868 -0.159 0.000 1.192 330 T HN 0.513 nan 8.240 nan 0.000 0.491 331 V N 2.594 122.312 119.914 -0.328 0.000 2.532 331 V HA 0.406 4.525 4.120 -0.000 0.000 0.294 331 V C -0.474 175.644 176.094 0.041 0.000 1.036 331 V CA -0.927 61.314 62.300 -0.097 0.000 0.876 331 V CB 1.693 33.474 31.823 -0.070 0.000 1.012 331 V HN 0.902 nan 8.190 nan 0.000 0.432 332 Q N 2.751 122.625 119.800 0.123 0.000 2.500 332 Q HA 0.257 4.597 4.340 -0.000 0.000 0.215 332 Q C 0.416 176.528 176.000 0.187 0.000 1.062 332 Q CA -0.211 55.668 55.803 0.126 0.000 0.996 332 Q CB 0.602 29.413 28.738 0.122 0.000 1.239 332 Q HN 0.927 nan 8.270 nan 0.000 0.578 333 N N -0.535 118.225 118.700 0.100 0.000 2.288 333 N HA -0.113 4.627 4.740 -0.000 0.000 0.237 333 N C 0.668 176.071 175.510 -0.178 0.000 1.311 333 N CA 0.013 53.095 53.050 0.054 0.000 0.909 333 N CB 0.382 38.888 38.487 0.032 0.000 1.167 333 N HN 0.665 nan 8.380 nan 0.000 0.476 334 E N -0.576 119.412 120.200 -0.354 0.000 2.153 334 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 334 E C 1.658 178.105 176.600 -0.255 0.000 0.988 334 E CA 1.218 57.206 56.400 -0.687 0.000 0.811 334 E CB -0.275 29.282 29.700 -0.238 0.000 0.746 334 E HN 0.690 nan 8.360 nan 0.000 0.466 335 A N 1.312 124.068 122.820 -0.107 0.000 1.940 335 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 335 A C 1.683 179.258 177.584 -0.014 0.000 1.176 335 A CA 1.452 53.463 52.037 -0.044 0.000 0.631 335 A CB -0.334 18.657 19.000 -0.014 0.000 0.814 335 A HN 0.229 nan 8.150 nan 0.000 0.446 336 N N -0.056 118.656 118.700 0.021 0.000 2.322 336 N HA 0.076 4.816 4.740 -0.000 0.000 0.216 336 N C -0.481 175.176 175.510 0.245 0.000 1.144 336 N CA 0.320 53.449 53.050 0.132 0.000 0.830 336 N CB 0.049 38.623 38.487 0.144 0.000 1.034 336 N HN 0.490 nan 8.380 nan 0.000 0.484 337 K N -0.084 120.384 120.400 0.113 0.000 3.069 337 K HA -0.242 4.077 4.320 -0.000 0.000 0.267 337 K C -0.841 176.057 176.600 0.496 0.000 1.082 337 K CA 0.311 56.757 56.287 0.264 0.000 0.782 337 K CB -1.968 30.713 32.500 0.303 0.000 1.230 337 K HN 0.230 nan 8.250 nan 0.000 0.488 338 Y N -1.861 118.684 120.300 0.408 0.000 3.589 338 Y HA -0.297 4.253 4.550 -0.000 0.000 0.218 338 Y C 0.831 177.034 175.900 0.506 0.000 1.234 338 Y CA 1.318 59.639 58.100 0.369 0.000 1.576 338 Y CB -2.364 36.252 38.460 0.260 0.000 1.487 338 Y HN 0.521 nan 8.280 nan 0.000 0.616 339 Q N 1.090 121.173 119.800 0.471 0.000 2.269 339 Q HA 0.210 4.549 4.340 -0.000 0.000 0.300 339 Q C 0.348 176.387 176.000 0.065 0.000 1.070 339 Q CA 0.069 56.004 55.803 0.220 0.000 0.957 339 Q CB 0.409 29.159 28.738 0.020 0.000 1.131 339 Q HN 0.601 nan 8.270 nan 0.000 0.377 340 I N 2.683 123.144 120.570 -0.182 0.000 2.577 340 I HA 0.314 4.484 4.170 -0.000 0.000 0.300 340 I C -0.757 175.177 176.117 -0.304 0.000 0.990 340 I CA -0.011 60.991 61.300 -0.496 0.000 1.283 340 I CB 1.415 38.545 38.000 -1.449 0.000 1.411 340 I HN 0.621 nan 8.210 nan 0.000 0.515 341 S N 6.244 121.826 115.700 -0.196 0.000 2.626 341 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 341 S C -1.068 173.522 174.600 -0.016 0.000 1.175 341 S CA -0.551 57.584 58.200 -0.109 0.000 0.982 341 S CB 1.027 64.183 63.200 -0.072 0.000 1.093 341 S HN 0.610 nan 8.310 nan 0.000 0.472 342 V N 2.140 122.026 119.914 -0.046 0.000 3.158 342 V HA 0.926 5.045 4.120 -0.000 0.000 0.311 342 V C -0.841 175.314 176.094 0.103 0.000 1.181 342 V CA -0.806 61.501 62.300 0.011 0.000 1.054 342 V CB 1.955 33.628 31.823 -0.251 0.000 1.085 342 V HN 1.080 nan 8.190 nan 0.000 0.446 343 N N -0.835 118.004 118.700 0.231 0.000 3.465 343 N HA 0.226 4.966 4.740 -0.000 0.000 0.244 343 N C -1.095 174.515 175.510 0.167 0.000 1.454 343 N CA -0.294 52.879 53.050 0.205 0.000 0.865 343 N CB 0.791 39.331 38.487 0.089 0.000 1.439 343 N HN 0.898 nan 8.380 nan 0.000 0.480 344 K N -0.776 119.669 120.400 0.074 0.000 3.393 344 K HA -0.260 4.060 4.320 -0.000 0.000 0.272 344 K C -1.131 175.424 176.600 -0.075 0.000 1.004 344 K CA 0.338 56.612 56.287 -0.021 0.000 0.764 344 K CB -1.921 30.505 32.500 -0.124 0.000 1.373 344 K HN 0.508 nan 8.250 nan 0.000 0.458 345 Y N 2.083 122.262 120.300 -0.202 0.000 2.411 345 Y HA 0.128 4.678 4.550 -0.000 0.000 0.333 345 Y C 0.722 176.473 175.900 -0.247 0.000 1.186 345 Y CA 0.029 57.889 58.100 -0.400 0.000 1.381 345 Y CB 0.573 38.813 38.460 -0.367 0.000 1.273 345 Y HN 0.311 nan 8.280 nan 0.000 0.546 346 R N 3.620 123.487 120.500 -1.054 0.000 2.714 346 R HA 0.478 4.818 4.340 -0.000 0.000 0.214 346 R C -0.596 175.241 176.300 -0.772 0.000 1.474 346 R CA -0.139 55.477 56.100 -0.807 0.000 1.435 346 R CB -0.169 29.875 30.300 -0.428 0.000 1.517 346 R HN 0.794 nan 8.270 nan 0.000 0.748 347 G N -0.280 107.794 108.800 -1.211 0.000 3.217 347 G HA2 0.490 4.449 3.960 -0.000 0.000 0.213 347 G HA3 0.490 4.449 3.960 -0.000 0.000 0.213 347 G C 0.357 175.082 174.900 -0.292 0.000 1.294 347 G CA 0.035 44.811 45.100 -0.540 0.000 0.987 347 G HN 0.216 nan 8.290 nan 0.000 0.584 348 T N -4.480 109.977 114.554 -0.163 0.000 3.009 348 T HA 0.403 4.753 4.350 -0.000 0.000 0.267 348 T C 1.816 176.423 174.700 -0.156 0.000 0.942 348 T CA 1.359 63.377 62.100 -0.136 0.000 0.883 348 T CB 0.477 69.224 68.868 -0.202 0.000 1.192 348 T HN 0.768 nan 8.240 nan 0.000 0.524 349 A N 1.381 124.083 122.820 -0.196 0.000 2.072 349 A HA 0.687 5.007 4.320 -0.000 0.000 0.216 349 A C 1.433 179.128 177.584 0.185 0.000 1.156 349 A CA 0.569 52.422 52.037 -0.306 0.000 0.701 349 A CB -0.666 17.910 19.000 -0.707 0.000 0.816 349 A HN 1.659 nan 8.150 nan 0.000 0.458 350 G N -0.715 108.293 108.800 0.347 0.000 3.014 350 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.683 350 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.683 350 G C -0.522 174.458 174.900 0.133 0.000 1.271 350 G CA -0.229 45.063 45.100 0.321 0.000 0.843 350 G HN 0.446 nan 8.290 nan 0.000 0.612 351 N N 1.171 119.608 118.700 -0.439 0.000 2.892 351 N HA 0.404 5.144 4.740 -0.000 0.000 0.300 351 N C 1.723 177.144 175.510 -0.149 0.000 1.211 351 N CA 0.599 53.231 53.050 -0.696 0.000 1.158 351 N CB 0.058 37.984 38.487 -0.936 0.000 1.455 351 N HN 0.901 nan 8.380 nan 0.000 0.524 352 A N 2.586 125.394 122.820 -0.020 0.000 2.014 352 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 352 A C 1.891 179.429 177.584 -0.078 0.000 1.163 352 A CA 0.725 52.645 52.037 -0.196 0.000 0.652 352 A CB -0.157 18.372 19.000 -0.786 0.000 0.808 352 A HN 0.617 nan 8.150 nan 0.000 0.449 353 L N -1.764 119.465 121.223 0.011 0.000 2.131 353 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 353 L C 2.523 179.412 176.870 0.031 0.000 1.087 353 L CA 1.211 56.068 54.840 0.028 0.000 0.767 353 L CB -0.412 41.523 42.059 -0.208 0.000 0.917 353 L HN 0.405 nan 8.230 nan 0.000 0.441 354 M N -1.363 118.269 119.600 0.055 0.000 2.514 354 M HA 0.032 4.512 4.480 -0.000 0.000 0.258 354 M C 0.730 177.031 176.300 0.002 0.000 1.159 354 M CA 0.654 55.977 55.300 0.038 0.000 1.116 354 M CB 0.192 32.852 32.600 0.100 0.000 1.333 354 M HN 0.006 nan 8.290 nan 0.000 0.487 355 D N 0.255 120.645 120.400 -0.018 0.000 2.417 355 D HA 0.289 4.929 4.640 -0.000 0.000 0.207 355 D C 0.988 177.262 176.300 -0.042 0.000 1.075 355 D CA 0.815 54.797 54.000 -0.031 0.000 0.851 355 D CB 0.558 41.334 40.800 -0.040 0.000 0.976 355 D HN 0.344 nan 8.370 nan 0.000 0.505 356 G N 0.868 109.639 108.800 -0.049 0.000 2.741 356 G HA2 0.009 3.969 3.960 -0.000 0.000 0.222 356 G HA3 0.009 3.969 3.960 -0.000 0.000 0.222 356 G C 0.051 174.912 174.900 -0.066 0.000 1.364 356 G CA -0.511 44.549 45.100 -0.067 0.000 0.866 356 G HN 0.482 nan 8.290 nan 0.000 0.555 357 A N -0.255 122.522 122.820 -0.072 0.000 2.488 357 A HA 0.614 4.933 4.320 -0.000 0.000 0.249 357 A C 1.642 179.208 177.584 -0.030 0.000 1.083 357 A CA 1.207 53.211 52.037 -0.056 0.000 0.768 357 A CB 0.236 19.195 19.000 -0.067 0.000 1.017 357 A HN 2.330 nan 8.150 nan 0.000 0.496 358 S N 1.317 117.015 115.700 -0.003 0.000 2.660 358 S HA -0.017 4.452 4.470 -0.000 0.000 0.223 358 S C 0.704 175.310 174.600 0.009 0.000 0.963 358 S CA 0.788 58.995 58.200 0.012 0.000 0.932 358 S CB -0.140 63.085 63.200 0.041 0.000 0.775 358 S HN 0.746 nan 8.310 nan 0.000 0.531 359 Q N 0.439 120.238 119.800 -0.001 0.000 2.217 359 Q HA 0.490 4.829 4.340 -0.000 0.000 0.217 359 Q C -0.214 175.777 176.000 -0.015 0.000 0.844 359 Q CA 0.075 55.877 55.803 -0.003 0.000 0.957 359 Q CB 0.591 29.331 28.738 0.003 0.000 1.127 359 Q HN 0.528 nan 8.270 nan 0.000 0.503 360 L N 0.304 121.511 121.223 -0.026 0.000 2.330 360 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 360 L C -0.223 176.628 176.870 -0.031 0.000 1.013 360 L CA -0.870 53.948 54.840 -0.036 0.000 0.816 360 L CB 1.438 43.464 42.059 -0.057 0.000 1.287 360 L HN 0.054 nan 8.230 nan 0.000 0.435 361 M N 0.058 119.639 119.600 -0.031 0.000 2.654 361 M HA 0.539 5.019 4.480 -0.000 0.000 0.310 361 M C 0.973 177.255 176.300 -0.029 0.000 1.211 361 M CA -0.288 54.997 55.300 -0.025 0.000 0.947 361 M CB 1.648 34.236 32.600 -0.020 0.000 1.647 361 M HN 0.814 nan 8.290 nan 0.000 0.481 362 G N 1.392 110.178 108.800 -0.024 0.000 2.596 362 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.334 362 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.334 362 G C 0.866 175.747 174.900 -0.032 0.000 1.351 362 G CA 0.889 45.975 45.100 -0.024 0.000 0.965 362 G HN 0.976 nan 8.290 nan 0.000 0.533 363 E N 1.216 121.397 120.200 -0.032 0.000 2.187 363 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 363 E C 1.983 178.548 176.600 -0.058 0.000 1.004 363 E CA 2.173 58.549 56.400 -0.039 0.000 0.813 363 E CB -0.982 28.698 29.700 -0.033 0.000 0.736 363 E HN 0.691 nan 8.360 nan 0.000 0.468 364 N N 0.924 119.589 118.700 -0.060 0.000 2.061 364 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 364 N C 2.029 177.486 175.510 -0.088 0.000 1.030 364 N CA 2.286 55.288 53.050 -0.079 0.000 0.856 364 N CB -0.277 38.169 38.487 -0.068 0.000 1.023 364 N HN 0.238 nan 8.380 nan 0.000 0.424 365 R N 0.337 120.796 120.500 -0.069 0.000 2.066 365 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 365 R C 2.151 178.406 176.300 -0.076 0.000 1.131 365 R CA 1.855 57.913 56.100 -0.070 0.000 0.955 365 R CB -0.560 29.711 30.300 -0.049 0.000 0.851 365 R HN 0.402 nan 8.270 nan 0.000 0.432 366 T N -0.373 114.144 114.554 -0.062 0.000 2.849 366 T HA -0.183 4.166 4.350 -0.000 0.000 0.270 366 T C 1.683 176.337 174.700 -0.076 0.000 1.066 366 T CA 1.556 63.620 62.100 -0.059 0.000 1.130 366 T CB -0.307 68.536 68.868 -0.041 0.000 0.864 366 T HN 0.480 nan 8.240 nan 0.000 0.481 367 M N 1.198 120.742 119.600 -0.093 0.000 2.551 367 M HA 0.354 4.834 4.480 -0.000 0.000 0.252 367 M C 1.008 177.216 176.300 -0.154 0.000 1.219 367 M CA 0.296 55.530 55.300 -0.110 0.000 0.978 367 M CB -0.239 32.296 32.600 -0.108 0.000 1.533 367 M HN 0.268 nan 8.290 nan 0.000 0.474 368 T N -2.338 112.113 114.554 -0.172 0.000 3.091 368 T HA 0.428 4.777 4.350 -0.000 0.000 0.277 368 T C 0.323 174.813 174.700 -0.350 0.000 0.996 368 T CA -0.407 61.549 62.100 -0.241 0.000 0.897 368 T CB -0.112 68.638 68.868 -0.196 0.000 1.109 368 T HN 0.396 nan 8.240 nan 0.000 0.534 369 I N 2.670 123.092 120.570 -0.245 0.000 2.556 369 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 369 I C 1.500 177.452 176.117 -0.274 0.000 1.114 369 I CA -0.468 60.715 61.300 -0.196 0.000 1.418 369 I CB 0.698 38.638 38.000 -0.100 0.000 1.394 369 I HN 0.287 nan 8.210 nan 0.000 0.552 370 H N 3.263 122.314 119.070 -0.032 0.000 2.547 370 H HA 0.073 4.629 4.556 -0.000 0.000 0.272 370 H C 0.665 175.906 175.328 -0.145 0.000 0.971 370 H CA 0.002 56.020 56.048 -0.050 0.000 1.245 370 H CB 0.142 29.893 29.762 -0.018 0.000 1.440 370 H HN 0.529 nan 8.280 nan 0.000 0.540 371 N N 1.003 119.670 118.700 -0.055 0.000 2.411 371 N HA -0.056 4.684 4.740 -0.000 0.000 0.261 371 N C 1.210 176.643 175.510 -0.128 0.000 1.248 371 N CA 1.368 54.346 53.050 -0.120 0.000 0.885 371 N CB 0.467 38.907 38.487 -0.079 0.000 1.062 371 N HN 0.606 nan 8.380 nan 0.000 0.471 372 G N 2.518 111.211 108.800 -0.178 0.000 2.179 372 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 372 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 372 G C 0.282 174.995 174.900 -0.311 0.000 0.977 372 G CA 0.245 45.218 45.100 -0.211 0.000 0.641 372 G HN 0.507 nan 8.290 nan 0.000 0.533 373 M N -0.179 119.300 119.600 -0.202 0.000 2.291 373 M HA 0.665 5.144 4.480 -0.000 0.000 0.324 373 M C 0.537 176.818 176.300 -0.032 0.000 1.148 373 M CA -0.964 54.269 55.300 -0.111 0.000 1.104 373 M CB 0.118 32.773 32.600 0.092 0.000 1.483 373 M HN 0.002 nan 8.290 nan 0.000 0.467 374 F N 0.136 120.296 119.950 0.350 0.000 2.403 374 F HA 0.409 4.936 4.527 -0.000 0.000 0.326 374 F C 0.127 176.184 175.800 0.427 0.000 1.081 374 F CA -0.492 57.769 58.000 0.435 0.000 1.041 374 F CB 0.491 39.668 39.000 0.295 0.000 1.234 374 F HN 0.284 nan 8.300 nan 0.000 0.503 375 F N 1.087 121.262 119.950 0.375 0.000 2.429 375 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 375 F C 0.042 175.983 175.800 0.235 0.000 1.109 375 F CA 0.032 57.953 58.000 -0.133 0.000 1.232 375 F CB 0.561 39.340 39.000 -0.367 0.000 1.157 375 F HN 0.279 nan 8.300 nan 0.000 0.564 376 S N 2.164 117.711 115.700 -0.255 0.000 2.548 376 S HA 0.603 5.073 4.470 -0.000 0.000 0.276 376 S C -0.616 173.910 174.600 -0.124 0.000 1.129 376 S CA -0.840 57.395 58.200 0.058 0.000 0.931 376 S CB 1.823 65.141 63.200 0.196 0.000 1.068 376 S HN 0.756 nan 8.310 nan 0.000 0.480 377 T N -0.665 113.930 114.554 0.067 0.000 2.926 377 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 377 T C 0.750 175.498 174.700 0.080 0.000 1.054 377 T CA -0.888 61.213 62.100 0.003 0.000 1.015 377 T CB 0.418 69.309 68.868 0.038 0.000 1.167 377 T HN 0.657 nan 8.240 nan 0.000 0.526 378 Y N 0.315 120.640 120.300 0.042 0.000 2.651 378 Y HA 0.097 4.647 4.550 -0.000 0.000 0.296 378 Y C 0.960 176.875 175.900 0.026 0.000 1.150 378 Y CA 0.827 58.938 58.100 0.018 0.000 1.348 378 Y CB -0.657 37.820 38.460 0.028 0.000 0.983 378 Y HN 0.668 nan 8.280 nan 0.000 0.555 379 D N -0.272 120.141 120.400 0.022 0.000 2.571 379 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 379 D C -0.342 175.964 176.300 0.010 0.000 1.267 379 D CA -0.361 53.650 54.000 0.018 0.000 0.823 379 D CB 0.100 40.865 40.800 -0.059 0.000 1.056 379 D HN 0.262 nan 8.370 nan 0.000 0.494 380 R N 1.105 121.625 120.500 0.034 0.000 2.867 380 R HA 0.177 4.517 4.340 -0.000 0.000 0.288 380 R C -2.023 174.284 176.300 0.013 0.000 1.360 380 R CA -0.308 55.779 56.100 -0.023 0.000 1.042 380 R CB 0.365 30.650 30.300 -0.024 0.000 1.287 380 R HN -0.147 nan 8.270 nan 0.000 0.404 381 D N 2.218 122.602 120.400 -0.027 0.000 2.295 381 D HA 0.261 4.901 4.640 -0.000 0.000 0.248 381 D C -0.521 175.780 176.300 0.003 0.000 1.154 381 D CA 0.171 54.172 54.000 0.002 0.000 0.857 381 D CB 0.921 41.709 40.800 -0.020 0.000 1.117 381 D HN 0.544 nan 8.370 nan 0.000 0.468 382 N N 2.532 121.283 118.700 0.085 0.000 2.193 382 N HA 0.025 4.765 4.740 -0.000 0.000 0.236 382 N C -0.806 174.861 175.510 0.261 0.000 1.347 382 N CA -0.325 52.789 53.050 0.106 0.000 0.812 382 N CB 0.523 39.093 38.487 0.137 0.000 1.297 382 N HN 0.499 nan 8.380 nan 0.000 0.499 383 D N -1.113 119.430 120.400 0.237 0.000 2.393 383 D HA 0.219 4.859 4.640 -0.000 0.000 0.246 383 D C 1.529 177.996 176.300 0.278 0.000 1.275 383 D CA -0.302 53.875 54.000 0.295 0.000 0.979 383 D CB 0.300 41.261 40.800 0.269 0.000 1.101 383 D HN -0.032 nan 8.370 nan 0.000 0.505 384 G N -1.672 107.278 108.800 0.250 0.000 2.920 384 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.208 384 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.208 384 G C -0.361 174.668 174.900 0.215 0.000 1.159 384 G CA -0.506 44.708 45.100 0.190 0.000 0.784 384 G HN 0.404 nan 8.290 nan 0.000 0.535 385 W N 2.032 123.366 121.300 0.057 0.000 2.072 385 W HA 0.446 5.106 4.660 -0.000 0.000 0.413 385 W C 0.614 177.144 176.519 0.020 0.000 0.865 385 W CA -1.410 55.952 57.345 0.027 0.000 1.579 385 W CB -0.205 29.261 29.460 0.009 0.000 1.720 385 W HN 0.004 nan 8.180 nan 0.000 0.301 386 L N 2.843 124.235 121.223 0.282 0.000 2.551 386 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 386 L C 1.777 178.690 176.870 0.072 0.000 1.153 386 L CA 0.499 55.423 54.840 0.140 0.000 0.851 386 L CB -0.934 41.194 42.059 0.115 0.000 0.959 386 L HN 0.078 nan 8.230 nan 0.000 0.451 387 T N -1.088 113.504 114.554 0.063 0.000 2.908 387 T HA -0.063 4.287 4.350 -0.000 0.000 0.325 387 T C 1.329 175.975 174.700 -0.091 0.000 1.092 387 T CA 0.161 62.241 62.100 -0.034 0.000 1.125 387 T CB 0.852 69.653 68.868 -0.112 0.000 1.016 387 T HN 0.172 nan 8.240 nan 0.000 0.550 388 S N 2.107 117.764 115.700 -0.072 0.000 2.593 388 S HA 0.066 4.535 4.470 -0.000 0.000 0.217 388 S C 0.395 174.933 174.600 -0.103 0.000 0.966 388 S CA -0.190 57.966 58.200 -0.075 0.000 0.914 388 S CB -0.109 63.063 63.200 -0.047 0.000 0.776 388 S HN 0.839 nan 8.310 nan 0.000 0.523 389 D N 2.122 122.437 120.400 -0.142 0.000 2.358 389 D HA 0.164 4.804 4.640 -0.000 0.000 0.258 389 D C -1.710 174.468 176.300 -0.204 0.000 1.223 389 D CA -1.923 51.981 54.000 -0.160 0.000 0.886 389 D CB 1.103 41.797 40.800 -0.178 0.000 1.120 389 D HN -0.036 nan 8.370 nan 0.000 0.482 390 P HA -0.082 nan 4.420 nan 0.000 0.218 390 P C 0.908 178.104 177.300 -0.173 0.000 1.149 390 P CA 0.915 63.929 63.100 -0.144 0.000 0.817 390 P CB 0.220 31.863 31.700 -0.095 0.000 0.785 391 R N -0.617 119.780 120.500 -0.172 0.000 2.316 391 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 391 R C 0.370 176.506 176.300 -0.274 0.000 1.029 391 R CA 0.682 56.679 56.100 -0.172 0.000 1.018 391 R CB -0.166 30.066 30.300 -0.114 0.000 0.888 391 R HN 0.226 nan 8.270 nan 0.000 0.471 392 K N 1.313 121.447 120.400 -0.443 0.000 2.404 392 K HA 0.203 4.523 4.320 -0.000 0.000 0.257 392 K C -0.907 175.162 176.600 -0.885 0.000 1.026 392 K CA -0.145 55.619 56.287 -0.872 0.000 0.951 392 K CB 1.561 33.279 32.500 -1.304 0.000 1.203 392 K HN -0.047 nan 8.250 nan 0.000 0.446 393 Q N 0.768 120.274 119.800 -0.491 0.000 2.379 393 Q HA 0.257 4.597 4.340 -0.000 0.000 0.278 393 Q C 0.003 176.052 176.000 0.081 0.000 1.068 393 Q CA -0.800 54.911 55.803 -0.155 0.000 0.816 393 Q CB 1.806 30.461 28.738 -0.138 0.000 1.387 393 Q HN 0.527 nan 8.270 nan 0.000 0.413 394 c N -0.056 118.617 118.600 0.121 0.000 2.448 394 c HA 0.065 4.635 4.570 -0.000 0.000 0.280 394 c C 1.144 174.957 174.090 -0.461 0.000 1.398 394 c CA 0.462 56.725 56.329 -0.109 0.000 1.774 394 c CB 0.024 42.351 42.510 -0.306 0.000 1.888 394 c HN 0.682 nan 8.230 nan 0.000 0.519 395 S N 1.134 116.600 115.700 -0.389 0.000 2.577 395 S HA 0.356 4.826 4.470 -0.000 0.000 0.294 395 S C -0.145 174.413 174.600 -0.070 0.000 1.161 395 S CA -0.428 57.627 58.200 -0.243 0.000 1.143 395 S CB -0.253 62.849 63.200 -0.162 0.000 0.991 395 S HN 0.264 nan 8.310 nan 0.000 0.475 396 K N 2.034 122.366 120.400 -0.114 0.000 2.362 396 K HA 0.294 4.614 4.320 -0.000 0.000 0.245 396 K C 0.368 176.876 176.600 -0.154 0.000 1.040 396 K CA -0.716 55.419 56.287 -0.254 0.000 0.961 396 K CB 0.200 32.199 32.500 -0.834 0.000 1.252 396 K HN 0.717 nan 8.250 nan 0.000 0.503 397 E N 1.361 121.423 120.200 -0.230 0.000 2.465 397 E HA -0.178 4.172 4.350 -0.000 0.000 0.260 397 E C -0.379 175.982 176.600 -0.398 0.000 0.980 397 E CA 0.626 56.681 56.400 -0.574 0.000 0.927 397 E CB 0.111 29.636 29.700 -0.291 0.000 0.934 397 E HN 0.461 nan 8.360 nan 0.000 0.459 398 D N 1.960 121.870 120.400 -0.817 0.000 2.981 398 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 398 D C -0.498 175.837 176.300 0.058 0.000 1.151 398 D CA 1.037 54.926 54.000 -0.185 0.000 0.827 398 D CB -0.936 39.803 40.800 -0.100 0.000 1.101 398 D HN 0.561 nan 8.370 nan 0.000 0.426 399 G N -0.160 108.718 108.800 0.130 0.000 2.348 399 G HA2 0.573 4.533 3.960 -0.000 0.000 0.312 399 G HA3 0.573 4.533 3.960 -0.000 0.000 0.312 399 G C 0.656 175.738 174.900 0.304 0.000 1.126 399 G CA 0.135 45.363 45.100 0.213 0.000 0.865 399 G HN 0.228 nan 8.290 nan 0.000 0.474 400 G N 0.273 109.233 108.800 0.267 0.000 2.414 400 G HA2 0.472 4.432 3.960 -0.000 0.000 0.236 400 G HA3 0.472 4.432 3.960 -0.000 0.000 0.236 400 G C 0.681 175.643 174.900 0.104 0.000 1.293 400 G CA 0.268 45.537 45.100 0.282 0.000 0.869 400 G HN 0.820 nan 8.290 nan 0.000 0.556 401 G N 0.615 109.238 108.800 -0.295 0.000 2.380 401 G HA2 0.470 4.430 3.960 -0.000 0.000 0.262 401 G HA3 0.470 4.430 3.960 -0.000 0.000 0.262 401 G C -0.582 173.666 174.900 -1.087 0.000 1.243 401 G CA -0.517 43.990 45.100 -0.988 0.000 0.865 401 G HN 0.664 nan 8.290 nan 0.000 0.513 402 W N 3.079 123.442 121.300 -1.562 0.000 2.937 402 W HA 0.333 4.992 4.660 -0.000 0.000 0.360 402 W C -1.369 174.460 176.519 -1.151 0.000 1.215 402 W CA -1.404 55.117 57.345 -1.373 0.000 1.183 402 W CB 1.073 29.935 29.460 -0.997 0.000 1.458 402 W HN 0.425 nan 8.180 nan 0.000 0.574 403 W N 4.615 125.092 121.300 -1.372 0.000 2.081 403 W HA 0.180 4.840 4.660 -0.000 0.000 0.433 403 W C -0.918 175.450 176.519 -0.252 0.000 0.876 403 W CA -0.165 56.795 57.345 -0.642 0.000 1.631 403 W CB -0.873 28.225 29.460 -0.604 0.000 1.757 403 W HN 0.097 nan 8.180 nan 0.000 0.298 404 Y N 1.855 122.282 120.300 0.213 0.000 2.300 404 Y HA 0.127 4.677 4.550 -0.000 0.000 0.328 404 Y C 0.883 176.889 175.900 0.177 0.000 1.270 404 Y CA 0.067 58.343 58.100 0.293 0.000 1.352 404 Y CB 0.764 39.367 38.460 0.237 0.000 1.286 404 Y HN 0.202 nan 8.280 nan 0.000 0.536 405 N N 1.501 120.352 118.700 0.253 0.000 2.812 405 N HA 0.166 4.906 4.740 -0.000 0.000 0.262 405 N C -0.999 174.503 175.510 -0.014 0.000 1.241 405 N CA -0.639 52.460 53.050 0.083 0.000 0.854 405 N CB 0.486 38.943 38.487 -0.050 0.000 1.506 405 N HN 0.538 nan 8.380 nan 0.000 0.576 406 R N 2.262 122.736 120.500 -0.043 0.000 3.610 406 R HA -0.228 4.111 4.340 -0.000 0.000 0.274 406 R C 0.367 176.488 176.300 -0.298 0.000 1.123 406 R CA 1.028 56.940 56.100 -0.312 0.000 0.747 406 R CB -2.841 27.272 30.300 -0.312 0.000 1.149 406 R HN 0.972 nan 8.270 nan 0.000 0.471 407 c N -3.198 115.384 118.600 -0.030 0.000 5.747 407 c HA -0.223 4.347 4.570 -0.000 0.000 0.320 407 c C 0.608 174.967 174.090 0.449 0.000 2.376 407 c CA 1.068 57.533 56.329 0.226 0.000 2.148 407 c CB -1.236 41.303 42.510 0.047 0.000 3.235 407 c HN 0.916 nan 8.230 nan 0.000 0.350 408 H N -0.303 118.856 119.070 0.148 0.000 2.902 408 H HA 0.627 5.183 4.556 -0.000 0.000 0.297 408 H C -0.153 175.239 175.328 0.106 0.000 1.406 408 H CA 0.130 56.311 56.048 0.222 0.000 1.134 408 H CB 1.087 31.101 29.762 0.420 0.000 1.833 408 H HN 1.347 nan 8.280 nan 0.000 0.527 409 A N 0.033 123.116 122.820 0.438 0.000 2.263 409 A HA 0.728 5.048 4.320 -0.000 0.000 0.200 409 A C 0.372 177.964 177.584 0.012 0.000 1.428 409 A CA 0.680 52.788 52.037 0.118 0.000 1.050 409 A CB 0.403 19.431 19.000 0.047 0.000 1.226 409 A HN 1.255 nan 8.150 nan 0.000 0.501 410 A N -0.253 122.592 122.820 0.042 0.000 2.605 410 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 410 A C -1.669 175.522 177.584 -0.656 0.000 1.062 410 A CA -0.327 51.477 52.037 -0.389 0.000 0.682 410 A CB 0.932 19.330 19.000 -1.004 0.000 1.278 410 A HN 0.325 nan 8.150 nan 0.000 0.410 411 N N 1.493 119.766 118.700 -0.712 0.000 2.827 411 N HA 0.334 5.074 4.740 -0.000 0.000 0.240 411 N C -2.542 172.561 175.510 -0.679 0.000 1.352 411 N CA -1.245 51.156 53.050 -1.082 0.000 0.760 411 N CB 2.032 40.017 38.487 -0.838 0.000 1.426 411 N HN 0.220 nan 8.380 nan 0.000 0.561 412 P HA 0.061 nan 4.420 nan 0.000 0.239 412 P C -0.188 176.943 177.300 -0.282 0.000 1.184 412 P CA 0.602 63.506 63.100 -0.326 0.000 0.760 412 P CB 0.419 32.000 31.700 -0.198 0.000 0.884 413 N N -0.445 118.075 118.700 -0.300 0.000 2.187 413 N HA 0.103 4.843 4.740 -0.000 0.000 0.212 413 N C 1.188 176.681 175.510 -0.028 0.000 1.152 413 N CA 0.099 53.093 53.050 -0.094 0.000 0.872 413 N CB 0.249 38.833 38.487 0.162 0.000 1.025 413 N HN 0.093 nan 8.380 nan 0.000 0.514 414 G N 0.373 109.100 108.800 -0.122 0.000 2.684 414 G HA2 0.088 4.048 3.960 -0.000 0.000 0.255 414 G HA3 0.088 4.048 3.960 -0.000 0.000 0.255 414 G C 0.293 175.201 174.900 0.013 0.000 1.219 414 G CA -0.453 44.626 45.100 -0.035 0.000 0.901 414 G HN 0.069 nan 8.290 nan 0.000 0.548 415 R N -0.630 119.894 120.500 0.040 0.000 2.522 415 R HA -0.042 4.298 4.340 -0.000 0.000 0.284 415 R C -0.811 175.432 176.300 -0.095 0.000 1.032 415 R CA -0.096 55.976 56.100 -0.047 0.000 1.049 415 R CB 0.381 30.569 30.300 -0.187 0.000 0.956 415 R HN 0.532 nan 8.270 nan 0.000 0.422 416 Y N 4.146 124.348 120.300 -0.163 0.000 2.620 416 Y HA 0.021 4.571 4.550 -0.000 0.000 0.352 416 Y C -0.626 175.204 175.900 -0.116 0.000 1.140 416 Y CA -0.048 58.014 58.100 -0.064 0.000 1.529 416 Y CB -0.260 38.217 38.460 0.028 0.000 1.321 416 Y HN 0.367 nan 8.280 nan 0.000 0.501 417 Y N 4.318 124.476 120.300 -0.236 0.000 2.335 417 Y HA 0.019 4.569 4.550 -0.000 0.000 0.331 417 Y C 0.268 176.052 175.900 -0.193 0.000 1.094 417 Y CA -0.479 57.483 58.100 -0.230 0.000 1.253 417 Y CB 0.444 38.579 38.460 -0.542 0.000 1.203 417 Y HN 0.569 nan 8.280 nan 0.000 0.508 418 W N 4.112 125.338 121.300 -0.123 0.000 2.266 418 W HA 0.368 5.028 4.660 -0.000 0.000 0.317 418 W C 0.660 176.656 176.519 -0.872 0.000 1.310 418 W CA 0.736 57.890 57.345 -0.317 0.000 1.207 418 W CB 1.066 30.494 29.460 -0.052 0.000 1.199 418 W HN 0.837 nan 8.180 nan 0.000 0.544 419 G N 2.944 110.214 108.800 -2.551 0.000 2.213 419 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 419 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 419 G C 0.862 174.566 174.900 -1.993 0.000 0.991 419 G CA 0.563 44.468 45.100 -1.991 0.000 0.629 419 G HN 1.743 nan 8.290 nan 0.000 0.517 420 G N -0.540 107.096 108.800 -1.940 0.000 5.219 420 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 420 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 420 G C 0.314 174.675 174.900 -0.899 0.000 1.495 420 G CA 0.851 45.059 45.100 -1.488 0.000 0.988 420 G HN 1.258 nan 8.290 nan 0.000 0.707 421 Q N 1.655 121.143 119.800 -0.519 0.000 2.313 421 Q HA 0.538 4.878 4.340 -0.000 0.000 0.266 421 Q C -0.377 175.641 176.000 0.030 0.000 0.989 421 Q CA 0.414 56.174 55.803 -0.072 0.000 0.890 421 Q CB 0.875 29.631 28.738 0.029 0.000 1.200 421 Q HN 0.904 nan 8.270 nan 0.000 0.396 422 Y N -1.855 118.386 120.300 -0.098 0.000 2.571 422 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 422 Y C -0.595 175.343 175.900 0.063 0.000 1.076 422 Y CA -1.289 56.753 58.100 -0.097 0.000 1.029 422 Y CB 0.749 38.983 38.460 -0.378 0.000 1.308 422 Y HN 0.444 nan 8.280 nan 0.000 0.461 423 T N -1.195 113.340 114.554 -0.032 0.000 2.949 423 T HA 0.237 4.587 4.350 -0.000 0.000 0.287 423 T C 0.865 175.401 174.700 -0.273 0.000 1.034 423 T CA -0.458 61.448 62.100 -0.324 0.000 1.018 423 T CB 1.059 69.689 68.868 -0.396 0.000 1.135 423 T HN 1.117 nan 8.240 nan 0.000 0.532 424 W N 1.817 122.697 121.300 -0.701 0.000 2.321 424 W HA -0.176 4.483 4.660 -0.000 0.000 0.306 424 W C 0.364 176.901 176.519 0.030 0.000 1.217 424 W CA 1.832 59.002 57.345 -0.291 0.000 1.257 424 W CB -1.434 27.790 29.460 -0.394 0.000 1.145 424 W HN 0.715 nan 8.180 nan 0.000 0.509 425 D N 0.048 119.732 120.400 -1.194 0.000 2.352 425 D HA -0.058 4.582 4.640 -0.000 0.000 0.232 425 D C 1.764 177.840 176.300 -0.374 0.000 1.055 425 D CA 0.779 54.171 54.000 -1.013 0.000 0.891 425 D CB -0.784 39.068 40.800 -1.580 0.000 0.897 425 D HN 0.267 nan 8.370 nan 0.000 0.529 426 M N -0.092 119.423 119.600 -0.141 0.000 2.653 426 M HA 0.276 4.756 4.480 -0.000 0.000 0.259 426 M C 0.927 177.366 176.300 0.232 0.000 1.244 426 M CA -0.032 55.307 55.300 0.065 0.000 1.163 426 M CB 0.487 33.182 32.600 0.157 0.000 1.309 426 M HN -0.008 nan 8.290 nan 0.000 0.509 427 A N 1.359 124.388 122.820 0.348 0.000 2.477 427 A HA 0.053 4.373 4.320 -0.000 0.000 0.246 427 A C 1.173 178.878 177.584 0.201 0.000 1.078 427 A CA 0.030 52.307 52.037 0.401 0.000 0.770 427 A CB 0.260 19.574 19.000 0.524 0.000 1.011 427 A HN 0.433 nan 8.150 nan 0.000 0.494 428 K N 0.846 121.287 120.400 0.068 0.000 2.044 428 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 428 K C 0.658 177.111 176.600 -0.246 0.000 1.049 428 K CA 2.138 58.311 56.287 -0.190 0.000 0.927 428 K CB -0.189 32.050 32.500 -0.435 0.000 0.713 428 K HN 0.887 nan 8.250 nan 0.000 0.443 429 H N -1.681 117.484 119.070 0.158 0.000 2.542 429 H HA 0.199 4.755 4.556 -0.000 0.000 0.283 429 H C 0.599 176.060 175.328 0.223 0.000 1.059 429 H CA 0.514 56.654 56.048 0.153 0.000 1.162 429 H CB 0.981 30.812 29.762 0.116 0.000 1.539 429 H HN 0.535 nan 8.280 nan 0.000 0.543 430 G N 2.557 111.578 108.800 0.367 0.000 2.246 430 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 430 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 430 G C 0.445 175.677 174.900 0.553 0.000 1.055 430 G CA 0.687 46.077 45.100 0.483 0.000 0.851 430 G HN 0.586 nan 8.290 nan 0.000 0.500 431 T N -3.496 111.335 114.554 0.462 0.000 2.926 431 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 431 T C -0.324 174.307 174.700 -0.114 0.000 1.054 431 T CA -0.288 61.976 62.100 0.273 0.000 1.015 431 T CB 2.349 71.368 68.868 0.252 0.000 1.167 431 T HN -0.084 nan 8.240 nan 0.000 0.526 432 D N 0.988 121.192 120.400 -0.327 0.000 3.057 432 D HA 0.176 4.816 4.640 -0.000 0.000 0.246 432 D C 0.533 176.787 176.300 -0.077 0.000 1.238 432 D CA -0.477 53.164 54.000 -0.598 0.000 0.949 432 D CB -0.337 40.122 40.800 -0.568 0.000 1.086 432 D HN 0.597 nan 8.370 nan 0.000 0.487 433 D N -1.052 119.382 120.400 0.056 0.000 2.336 433 D HA 0.048 4.687 4.640 -0.000 0.000 0.229 433 D C 1.097 177.466 176.300 0.114 0.000 1.061 433 D CA -0.357 53.710 54.000 0.113 0.000 0.875 433 D CB -0.212 40.707 40.800 0.198 0.000 0.904 433 D HN 0.195 nan 8.370 nan 0.000 0.525 434 G N -0.161 108.693 108.800 0.090 0.000 2.588 434 G HA2 0.322 4.282 3.960 -0.000 0.000 0.278 434 G HA3 0.322 4.282 3.960 -0.000 0.000 0.278 434 G C -0.066 174.822 174.900 -0.019 0.000 1.307 434 G CA -0.689 44.440 45.100 0.048 0.000 1.016 434 G HN 0.088 nan 8.290 nan 0.000 0.503 435 V N 1.453 121.350 119.914 -0.028 0.000 2.157 435 V HA 0.184 4.304 4.120 -0.000 0.000 0.241 435 V C 0.846 176.961 176.094 0.034 0.000 1.349 435 V CA -0.313 61.955 62.300 -0.054 0.000 1.319 435 V CB -0.848 30.936 31.823 -0.065 0.000 1.421 435 V HN 0.580 nan 8.190 nan 0.000 0.501 436 V N 0.247 120.168 119.914 0.013 0.000 2.973 436 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 436 V C -0.446 175.769 176.094 0.201 0.000 1.066 436 V CA -0.738 61.639 62.300 0.129 0.000 1.021 436 V CB 2.270 34.155 31.823 0.103 0.000 1.076 436 V HN 0.769 nan 8.190 nan 0.000 0.462 437 W N 4.391 125.755 121.300 0.107 0.000 2.113 437 W HA 0.368 5.027 4.660 -0.000 0.000 0.290 437 W C 0.289 176.907 176.519 0.165 0.000 1.033 437 W CA -0.747 56.676 57.345 0.132 0.000 1.156 437 W CB 1.493 31.059 29.460 0.178 0.000 1.109 437 W HN 0.776 nan 8.180 nan 0.000 0.290 438 M N 1.385 121.033 119.600 0.079 0.000 2.089 438 M HA -0.293 4.186 4.480 -0.000 0.000 0.257 438 M C 1.681 178.075 176.300 0.156 0.000 1.071 438 M CA 2.120 57.475 55.300 0.091 0.000 1.096 438 M CB -0.465 32.140 32.600 0.007 0.000 1.330 438 M HN 0.245 nan 8.290 nan 0.000 0.403 439 N N -1.039 117.748 118.700 0.144 0.000 2.503 439 N HA -0.192 4.547 4.740 -0.000 0.000 0.189 439 N C 0.976 176.750 175.510 0.439 0.000 1.048 439 N CA 1.071 54.270 53.050 0.249 0.000 0.905 439 N CB 0.032 38.654 38.487 0.225 0.000 0.951 439 N HN 0.442 nan 8.380 nan 0.000 0.446 440 W N 1.307 122.806 121.300 0.332 0.000 4.432 440 W HA 0.252 4.912 4.660 -0.000 0.000 0.381 440 W C 1.239 177.811 176.519 0.088 0.000 3.372 440 W CA 0.229 57.694 57.345 0.200 0.000 1.285 440 W CB -0.583 28.981 29.460 0.174 0.000 2.109 440 W HN -0.451 nan 8.180 nan 0.000 0.373 441 K N 1.809 122.021 120.400 -0.313 0.000 2.616 441 K HA 0.227 4.546 4.320 -0.000 0.000 0.192 441 K C 0.592 177.030 176.600 -0.270 0.000 1.031 441 K CA 1.054 56.950 56.287 -0.651 0.000 1.004 441 K CB -0.899 31.021 32.500 -0.967 0.000 0.810 441 K HN 0.553 nan 8.250 nan 0.000 0.497 442 G N -0.118 108.655 108.800 -0.046 0.000 2.660 442 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 442 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 442 G C 0.568 175.521 174.900 0.087 0.000 1.345 442 G CA -0.021 45.090 45.100 0.018 0.000 0.877 442 G HN 0.145 nan 8.290 nan 0.000 0.549 443 S N -1.334 114.425 115.700 0.098 0.000 2.341 443 S HA 0.034 4.504 4.470 -0.000 0.000 0.204 443 S C 1.039 175.647 174.600 0.013 0.000 1.038 443 S CA 1.850 60.101 58.200 0.085 0.000 1.013 443 S CB -0.211 63.099 63.200 0.184 0.000 0.994 443 S HN 0.672 nan 8.310 nan 0.000 0.430 444 W N 1.841 123.065 121.300 -0.128 0.000 1.303 444 W HA 0.404 5.064 4.660 -0.000 0.000 0.478 444 W C -0.727 175.659 176.519 -0.222 0.000 0.604 444 W CA -0.343 56.737 57.345 -0.442 0.000 2.319 444 W CB -0.936 28.155 29.460 -0.614 0.000 1.443 444 W HN 0.299 nan 8.180 nan 0.000 0.249 445 Y N 0.848 121.206 120.300 0.096 0.000 2.330 445 Y HA 0.377 4.927 4.550 -0.000 0.000 0.324 445 Y C -0.356 175.701 175.900 0.262 0.000 1.093 445 Y CA -1.125 57.091 58.100 0.193 0.000 1.103 445 Y CB 1.411 39.910 38.460 0.065 0.000 1.183 445 Y HN -0.166 nan 8.280 nan 0.000 0.433 446 S N 7.111 122.799 115.700 -0.021 0.000 2.457 446 S HA 0.512 4.982 4.470 -0.000 0.000 0.289 446 S C -0.152 174.472 174.600 0.040 0.000 1.163 446 S CA -0.842 57.353 58.200 -0.009 0.000 1.078 446 S CB 0.106 63.227 63.200 -0.131 0.000 0.987 446 S HN 0.622 nan 8.310 nan 0.000 0.482 447 M N 3.999 123.683 119.600 0.139 0.000 2.240 447 M HA 0.200 4.680 4.480 -0.000 0.000 0.317 447 M C 1.598 177.783 176.300 -0.191 0.000 1.087 447 M CA 0.358 55.737 55.300 0.132 0.000 1.176 447 M CB -0.114 32.561 32.600 0.125 0.000 1.439 447 M HN 0.779 nan 8.290 nan 0.000 0.452 448 R N 0.830 120.995 120.500 -0.559 0.000 2.100 448 R HA 0.076 4.415 4.340 -0.000 0.000 0.220 448 R C -0.118 175.924 176.300 -0.430 0.000 1.091 448 R CA 1.075 56.514 56.100 -1.102 0.000 0.986 448 R CB 0.574 29.901 30.300 -1.623 0.000 0.888 448 R HN 0.557 nan 8.270 nan 0.000 0.444 449 K N 0.258 120.503 120.400 -0.258 0.000 2.427 449 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 449 K C -1.505 175.033 176.600 -0.103 0.000 0.931 449 K CA -0.671 55.533 56.287 -0.138 0.000 0.793 449 K CB 2.390 34.797 32.500 -0.155 0.000 1.211 449 K HN -0.127 nan 8.250 nan 0.000 0.426 450 M N 1.544 121.093 119.600 -0.086 0.000 2.365 450 M HA 0.418 4.897 4.480 -0.000 0.000 0.287 450 M C -1.893 174.349 176.300 -0.097 0.000 1.154 450 M CA -0.045 55.199 55.300 -0.095 0.000 0.941 450 M CB 2.250 34.810 32.600 -0.066 0.000 1.704 450 M HN 0.646 nan 8.290 nan 0.000 0.479 451 S N 3.894 119.528 115.700 -0.110 0.000 2.588 451 S HA 0.897 5.366 4.470 -0.000 0.000 0.269 451 S C -1.285 173.268 174.600 -0.079 0.000 1.157 451 S CA -1.029 57.115 58.200 -0.094 0.000 0.824 451 S CB 1.661 64.787 63.200 -0.123 0.000 1.126 451 S HN 0.808 nan 8.310 nan 0.000 0.464 452 M N 1.639 121.217 119.600 -0.037 0.000 2.151 452 M HA 0.489 4.969 4.480 -0.000 0.000 0.290 452 M C -1.014 175.281 176.300 -0.008 0.000 0.965 452 M CA -0.316 54.979 55.300 -0.008 0.000 0.930 452 M CB 2.302 34.973 32.600 0.118 0.000 1.560 452 M HN 0.674 nan 8.290 nan 0.000 0.438 453 K N 2.731 123.114 120.400 -0.029 0.000 2.306 453 K HA 0.850 5.170 4.320 -0.000 0.000 0.236 453 K C -1.132 175.610 176.600 0.237 0.000 1.013 453 K CA -0.829 55.515 56.287 0.094 0.000 0.857 453 K CB 2.769 35.285 32.500 0.027 0.000 1.214 453 K HN 0.555 nan 8.250 nan 0.000 0.449 454 I N 0.674 121.496 120.570 0.419 0.000 2.802 454 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 454 I C -1.061 175.280 176.117 0.374 0.000 1.176 454 I CA -0.802 60.757 61.300 0.432 0.000 1.025 454 I CB 2.223 40.403 38.000 0.299 0.000 1.243 454 I HN 0.498 nan 8.210 nan 0.000 0.424 455 R N 5.542 126.184 120.500 0.237 0.000 2.629 455 R HA 0.467 4.807 4.340 -0.000 0.000 0.266 455 R C -2.988 173.261 176.300 -0.085 0.000 1.051 455 R CA -1.727 54.301 56.100 -0.121 0.000 0.895 455 R CB 2.906 32.727 30.300 -0.800 0.000 1.246 455 R HN 0.140 nan 8.270 nan 0.000 0.459 456 P HA 0.068 nan 4.420 nan 0.000 0.267 456 P C -1.022 175.871 177.300 -0.677 0.000 1.205 456 P CA 0.054 62.898 63.100 -0.427 0.000 0.765 456 P CB 0.112 31.473 31.700 -0.564 0.000 0.828 457 F N 5.068 124.695 119.950 -0.538 0.000 2.420 457 F HA 0.434 4.960 4.527 -0.000 0.000 0.352 457 F C -0.419 175.063 175.800 -0.529 0.000 1.108 457 F CA -0.183 57.597 58.000 -0.366 0.000 1.162 457 F CB 0.043 38.987 39.000 -0.093 0.000 1.118 457 F HN 0.198 nan 8.300 nan 0.000 0.510 458 F N 0.000 119.645 119.950 -0.508 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.781 58.000 -0.365 0.000 1.383 458 F CB 0.000 38.847 39.000 -0.255 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574