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 1r6g_1_A DATA FIRST_RESID 203 DATA SEQUENCE ELQKSIGKKP EPTDEEWELI KTVTEAHVAT NAXXXXXXXX RKFLPEDIGQ DATA SEQUENCE XXXXXXXXXX XVDLEAFSHF TKIITPAITR VVDFAKKLPM FCELPCEDQI DATA SEQUENCE ILLKGCCMEI MSLRAAVRYD PESETLTLNG EMAVTRGQLK NGGLGVVSDA DATA SEQUENCE IFDLGMSLSS FNLDDTEVAL LQAVLLMSSD RPGLACVERI EKYQDSFLLA DATA SEQUENCE FEHYINYRKH HVTHFWPKLL MKVTDLRMIG ACHASRFLHM KVECPTELFP DATA SEQUENCE PLFLEVFE 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 203 E HA 0.000 nan 4.350 nan 0.000 0.291 203 E C 0.000 176.608 176.600 0.014 0.000 1.382 203 E CA 0.000 56.411 56.400 0.018 0.000 0.976 203 E CB 0.000 29.710 29.700 0.017 0.000 0.812 204 L N 0.510 121.739 121.223 0.010 0.000 2.202 204 L HA 0.196 4.536 4.340 0.001 0.000 0.205 204 L C 2.410 179.283 176.870 0.004 0.000 1.083 204 L CA 2.051 56.895 54.840 0.007 0.000 0.790 204 L CB 0.238 42.300 42.059 0.005 0.000 0.942 204 L HN 0.385 nan 8.230 nan 0.000 0.452 205 Q N 0.425 120.225 119.800 0.001 0.000 2.152 205 Q HA -0.272 4.068 4.340 0.001 0.000 0.206 205 Q C 2.311 178.310 176.000 -0.000 0.000 0.985 205 Q CA 2.455 58.255 55.803 -0.006 0.000 0.863 205 Q CB -0.287 28.440 28.738 -0.017 0.000 0.904 205 Q HN 0.702 nan 8.270 nan 0.000 0.422 206 K N 0.393 120.797 120.400 0.008 0.000 2.211 206 K HA -0.054 4.267 4.320 0.001 0.000 0.203 206 K C 1.835 178.444 176.600 0.016 0.000 1.050 206 K CA 1.464 57.760 56.287 0.014 0.000 0.945 206 K CB -0.679 31.834 32.500 0.020 0.000 0.732 206 K HN 0.152 nan 8.250 nan 0.000 0.451 207 S N -0.328 115.380 115.700 0.013 0.000 2.414 207 S HA 0.062 4.533 4.470 0.001 0.000 0.227 207 S C 1.857 176.463 174.600 0.011 0.000 1.022 207 S CA 0.804 59.011 58.200 0.013 0.000 0.958 207 S CB -0.264 62.943 63.200 0.011 0.000 0.797 207 S HN 0.519 nan 8.310 nan 0.000 0.493 208 I N 0.874 121.448 120.570 0.007 0.000 3.419 208 I HA 0.160 4.330 4.170 0.001 0.000 0.286 208 I C 1.357 177.477 176.117 0.006 0.000 1.268 208 I CA 0.498 61.801 61.300 0.005 0.000 1.414 208 I CB -0.216 37.785 38.000 0.001 0.000 1.074 208 I HN 0.465 nan 8.210 nan 0.000 0.457 209 G N 1.639 110.444 108.800 0.008 0.000 2.324 209 G HA2 -0.365 3.595 3.960 0.001 0.000 0.292 209 G HA3 -0.365 3.595 3.960 0.001 0.000 0.292 209 G C 0.899 175.800 174.900 0.001 0.000 1.079 209 G CA 0.622 45.727 45.100 0.009 0.000 1.026 209 G HN 0.419 nan 8.290 nan 0.000 0.506 210 K N 0.185 120.582 120.400 -0.006 0.000 2.186 210 K HA 0.313 4.634 4.320 0.001 0.000 0.202 210 K C 1.334 177.921 176.600 -0.022 0.000 1.052 210 K CA 1.504 57.782 56.287 -0.015 0.000 0.965 210 K CB -0.408 32.079 32.500 -0.022 0.000 0.746 210 K HN 1.248 nan 8.250 nan 0.000 0.457 211 K N 0.972 121.358 120.400 -0.023 0.000 4.361 211 K HA -0.092 4.228 4.320 0.001 0.000 0.294 211 K C -2.635 173.934 176.600 -0.052 0.000 0.970 211 K CA 0.492 56.764 56.287 -0.026 0.000 0.913 211 K CB -1.603 30.892 32.500 -0.008 0.000 1.583 211 K HN 0.507 nan 8.250 nan 0.000 0.438 212 P HA 0.103 nan 4.420 nan 0.000 0.274 212 P C -0.218 176.947 177.300 -0.225 0.000 1.231 212 P CA 0.084 63.057 63.100 -0.212 0.000 0.790 212 P CB 0.791 32.256 31.700 -0.393 0.000 0.951 213 E N 2.017 122.133 120.200 -0.140 0.000 2.232 213 E HA 0.418 4.769 4.350 0.001 0.000 0.265 213 E C -2.204 174.316 176.600 -0.134 0.000 1.001 213 E CA -2.291 54.088 56.400 -0.035 0.000 0.870 213 E CB 0.072 29.861 29.700 0.148 0.000 1.175 213 E HN 0.392 nan 8.360 nan 0.000 0.407 214 P HA -0.039 nan 4.420 nan 0.000 0.268 214 P C -0.141 177.081 177.300 -0.130 0.000 1.205 214 P CA -0.170 62.774 63.100 -0.260 0.000 0.771 214 P CB 0.176 31.378 31.700 -0.831 0.000 0.858 215 T N -0.704 113.832 114.554 -0.030 0.000 2.724 215 T HA -0.007 4.344 4.350 0.001 0.000 0.324 215 T C 0.673 175.458 174.700 0.142 0.000 1.071 215 T CA 0.154 62.285 62.100 0.051 0.000 1.061 215 T CB -0.002 68.892 68.868 0.043 0.000 0.990 215 T HN 0.255 nan 8.240 nan 0.000 0.543 216 D N -0.226 120.287 120.400 0.189 0.000 2.097 216 D HA -0.054 4.587 4.640 0.001 0.000 0.197 216 D C 2.062 178.468 176.300 0.177 0.000 0.984 216 D CA 1.031 55.178 54.000 0.246 0.000 0.826 216 D CB -0.158 40.726 40.800 0.141 0.000 0.973 216 D HN 0.767 nan 8.370 nan 0.000 0.460 217 E N 0.466 120.723 120.200 0.095 0.000 2.114 217 E HA -0.288 4.062 4.350 0.001 0.000 0.199 217 E C 1.833 178.454 176.600 0.035 0.000 1.008 217 E CA 1.214 57.646 56.400 0.053 0.000 0.810 217 E CB 0.020 29.736 29.700 0.026 0.000 0.739 217 E HN 0.382 nan 8.360 nan 0.000 0.456 218 E N -0.758 119.446 120.200 0.007 0.000 2.106 218 E HA -0.168 4.183 4.350 0.001 0.000 0.192 218 E C 1.700 178.257 176.600 -0.072 0.000 0.984 218 E CA 0.787 57.141 56.400 -0.076 0.000 0.806 218 E CB -0.166 29.455 29.700 -0.132 0.000 0.750 218 E HN 0.392 nan 8.360 nan 0.000 0.458 219 W N 1.584 122.889 121.300 0.008 0.000 2.364 219 W HA -0.189 4.471 4.660 0.001 0.000 0.281 219 W C 2.174 178.690 176.519 -0.006 0.000 1.219 219 W CA 0.351 57.695 57.345 -0.002 0.000 1.220 219 W CB 0.196 29.646 29.460 -0.016 0.000 1.127 219 W HN 0.069 nan 8.180 nan 0.000 0.556 220 E N -0.153 120.168 120.200 0.202 0.000 2.017 220 E HA -0.222 4.129 4.350 0.001 0.000 0.193 220 E C 2.104 178.747 176.600 0.073 0.000 0.997 220 E CA 1.000 57.467 56.400 0.112 0.000 0.804 220 E CB -1.172 28.565 29.700 0.061 0.000 0.757 220 E HN 0.169 nan 8.360 nan 0.000 0.448 221 L N 0.970 122.205 121.223 0.019 0.000 2.081 221 L HA -0.158 4.183 4.340 0.001 0.000 0.212 221 L C 2.292 179.197 176.870 0.058 0.000 1.080 221 L CA 1.345 56.184 54.840 -0.001 0.000 0.754 221 L CB -0.723 41.263 42.059 -0.123 0.000 0.893 221 L HN 0.120 nan 8.230 nan 0.000 0.433 222 I N -1.289 119.301 120.570 0.033 0.000 2.406 222 I HA -0.258 3.912 4.170 0.001 0.000 0.249 222 I C 2.421 178.587 176.117 0.081 0.000 1.122 222 I CA 0.807 62.108 61.300 0.003 0.000 1.431 222 I CB -0.292 37.666 38.000 -0.068 0.000 1.087 222 I HN 0.181 nan 8.210 nan 0.000 0.424 223 K N 0.762 121.247 120.400 0.142 0.000 2.103 223 K HA -0.168 4.152 4.320 0.001 0.000 0.207 223 K C 1.931 178.579 176.600 0.079 0.000 1.048 223 K CA 1.962 58.321 56.287 0.121 0.000 0.930 223 K CB -0.027 32.543 32.500 0.117 0.000 0.716 223 K HN 0.252 nan 8.250 nan 0.000 0.444 224 T N 0.313 114.908 114.554 0.069 0.000 2.852 224 T HA -0.083 4.268 4.350 0.001 0.000 0.256 224 T C 1.859 176.585 174.700 0.043 0.000 1.038 224 T CA 1.224 63.351 62.100 0.045 0.000 1.141 224 T CB -0.238 68.650 68.868 0.034 0.000 0.869 224 T HN 0.247 nan 8.240 nan 0.000 0.439 225 V N 0.913 120.869 119.914 0.070 0.000 2.515 225 V HA -0.128 3.993 4.120 0.001 0.000 0.250 225 V C 2.269 178.471 176.094 0.181 0.000 1.058 225 V CA 1.946 64.298 62.300 0.086 0.000 1.064 225 V CB -1.778 30.099 31.823 0.090 0.000 0.675 225 V HN 0.388 nan 8.190 nan 0.000 0.461 226 T N 0.060 114.682 114.554 0.115 0.000 2.867 226 T HA -0.101 4.250 4.350 0.001 0.000 0.268 226 T C 1.782 176.567 174.700 0.141 0.000 1.057 226 T CA 1.910 64.093 62.100 0.138 0.000 1.136 226 T CB -0.190 68.727 68.868 0.082 0.000 0.874 226 T HN 0.674 nan 8.240 nan 0.000 0.466 227 E N 0.878 121.138 120.200 0.100 0.000 2.028 227 E HA 0.056 4.406 4.350 0.001 0.000 0.190 227 E C 2.586 179.234 176.600 0.079 0.000 0.984 227 E CA 0.756 57.198 56.400 0.069 0.000 0.800 227 E CB -0.234 29.492 29.700 0.044 0.000 0.758 227 E HN 0.412 nan 8.360 nan 0.000 0.448 228 A N 0.874 123.742 122.820 0.079 0.000 1.958 228 A HA -0.306 4.015 4.320 0.001 0.000 0.221 228 A C 1.980 179.773 177.584 0.349 0.000 1.178 228 A CA 2.352 54.447 52.037 0.096 0.000 0.642 228 A CB -0.851 18.062 19.000 -0.144 0.000 0.816 228 A HN 0.376 nan 8.150 nan 0.000 0.453 229 H N -0.736 118.523 119.070 0.315 0.000 2.343 229 H HA 0.037 4.594 4.556 0.001 0.000 0.303 229 H C 1.784 177.144 175.328 0.055 0.000 1.068 229 H CA 1.712 57.878 56.048 0.197 0.000 1.359 229 H CB -0.334 29.466 29.762 0.063 0.000 1.402 229 H HN 0.108 nan 8.280 nan 0.000 0.515 230 V N 0.896 120.733 119.914 -0.128 0.000 2.515 230 V HA -0.164 3.956 4.120 0.001 0.000 0.250 230 V C 2.694 178.712 176.094 -0.126 0.000 1.058 230 V CA 1.391 63.567 62.300 -0.207 0.000 1.064 230 V CB -1.188 30.593 31.823 -0.069 0.000 0.675 230 V HN 0.656 nan 8.190 nan 0.000 0.461 231 A N 0.660 123.455 122.820 -0.041 0.000 1.972 231 A HA -0.173 4.148 4.320 0.001 0.000 0.219 231 A C 2.230 179.798 177.584 -0.026 0.000 1.169 231 A CA 2.275 54.301 52.037 -0.018 0.000 0.635 231 A CB -0.525 18.483 19.000 0.014 0.000 0.810 231 A HN 0.633 nan 8.150 nan 0.000 0.446 232 T N -4.954 109.582 114.554 -0.029 0.000 3.084 232 T HA 0.209 4.560 4.350 0.001 0.000 0.270 232 T C 0.818 175.468 174.700 -0.084 0.000 1.008 232 T CA 0.321 62.409 62.100 -0.020 0.000 0.900 232 T CB -0.423 68.482 68.868 0.061 0.000 1.084 232 T HN 0.462 nan 8.240 nan 0.000 0.538 233 N N 1.198 119.779 118.700 -0.200 0.000 2.336 233 N HA 0.425 5.165 4.740 0.001 0.000 0.189 233 N C 0.547 175.980 175.510 -0.128 0.000 1.113 233 N CA 0.400 53.319 53.050 -0.218 0.000 0.858 233 N CB 0.153 38.361 38.487 -0.465 0.000 0.970 233 N HN 0.654 nan 8.380 nan 0.000 0.471 244 K N 1.384 121.677 120.400 -0.179 0.000 2.559 244 K HA 0.392 4.712 4.320 0.001 0.000 0.249 244 K C -1.467 175.073 176.600 -0.101 0.000 0.958 244 K CA -0.287 55.943 56.287 -0.095 0.000 0.901 244 K CB 1.010 33.500 32.500 -0.016 0.000 1.124 244 K HN 0.348 nan 8.250 nan 0.000 0.437 245 F N 3.378 123.342 119.950 0.024 0.000 2.533 245 F HA 0.059 4.586 4.527 0.001 0.000 0.378 245 F C 0.671 176.480 175.800 0.016 0.000 1.070 245 F CA -0.506 57.511 58.000 0.028 0.000 1.172 245 F CB 0.289 39.300 39.000 0.020 0.000 1.085 245 F HN 0.252 nan 8.300 nan 0.000 0.552 246 L N 8.062 129.395 121.223 0.184 0.000 2.433 246 L HA 0.323 4.664 4.340 0.001 0.000 0.275 246 L C -2.143 174.764 176.870 0.061 0.000 1.128 246 L CA -2.019 52.862 54.840 0.069 0.000 0.875 246 L CB -0.254 41.819 42.059 0.024 0.000 1.171 246 L HN 0.279 nan 8.230 nan 0.000 0.463 247 P HA -0.091 nan 4.420 nan 0.000 0.266 247 P C 0.349 177.645 177.300 -0.006 0.000 1.180 247 P CA 0.179 63.280 63.100 0.001 0.000 0.765 247 P CB 0.342 32.024 31.700 -0.029 0.000 0.806 248 E N 2.135 122.332 120.200 -0.006 0.000 2.265 248 E HA -0.316 4.034 4.350 0.001 0.000 0.196 248 E C 0.977 177.568 176.600 -0.015 0.000 0.996 248 E CA 1.060 57.457 56.400 -0.006 0.000 0.832 248 E CB -0.565 29.125 29.700 -0.016 0.000 0.756 248 E HN 0.430 nan 8.360 nan 0.000 0.491 249 D N 1.047 121.431 120.400 -0.026 0.000 2.192 249 D HA -0.179 4.461 4.640 0.001 0.000 0.189 249 D C 0.494 176.767 176.300 -0.045 0.000 1.007 249 D CA 1.294 55.273 54.000 -0.035 0.000 0.859 249 D CB -0.031 40.743 40.800 -0.043 0.000 0.936 249 D HN 0.248 nan 8.370 nan 0.000 0.447 250 I N -0.781 119.745 120.570 -0.073 0.000 2.325 250 I HA 0.233 4.404 4.170 0.001 0.000 0.291 250 I C 1.480 177.579 176.117 -0.029 0.000 1.019 250 I CA 0.500 61.742 61.300 -0.096 0.000 1.302 250 I CB 1.645 39.495 38.000 -0.250 0.000 1.401 250 I HN 0.254 nan 8.210 nan 0.000 0.485 251 G N 4.292 113.094 108.800 0.003 0.000 2.956 251 G HA2 -0.282 3.678 3.960 0.001 0.000 0.210 251 G HA3 -0.282 3.678 3.960 0.001 0.000 0.210 251 G C 0.491 175.408 174.900 0.028 0.000 1.316 251 G CA 0.192 45.320 45.100 0.047 0.000 0.819 251 G HN 0.690 nan 8.290 nan 0.000 0.544 265 D N 3.756 124.212 120.400 0.092 0.000 2.358 265 D HA 0.219 4.860 4.640 0.001 0.000 0.258 265 D C 0.954 177.323 176.300 0.115 0.000 1.223 265 D CA 0.146 54.196 54.000 0.082 0.000 0.886 265 D CB 1.438 42.286 40.800 0.080 0.000 1.120 265 D HN 0.545 nan 8.370 nan 0.000 0.482 266 L N 2.975 124.234 121.223 0.059 0.000 2.552 266 L HA -0.011 4.330 4.340 0.001 0.000 0.227 266 L C 1.981 178.897 176.870 0.077 0.000 1.146 266 L CA 0.521 55.378 54.840 0.029 0.000 0.858 266 L CB 0.112 42.126 42.059 -0.075 0.000 0.969 266 L HN 0.502 nan 8.230 nan 0.000 0.451 267 E N -0.129 120.120 120.200 0.081 0.000 2.201 267 E HA -0.039 4.312 4.350 0.001 0.000 0.193 267 E C 2.195 178.868 176.600 0.122 0.000 0.957 267 E CA 0.694 57.159 56.400 0.109 0.000 0.858 267 E CB 0.312 30.051 29.700 0.064 0.000 0.816 267 E HN 0.392 nan 8.360 nan 0.000 0.475 268 A N 1.192 124.026 122.820 0.024 0.000 1.877 268 A HA -0.209 4.112 4.320 0.001 0.000 0.216 268 A C 1.958 179.522 177.584 -0.035 0.000 1.186 268 A CA 1.268 53.238 52.037 -0.112 0.000 0.620 268 A CB -1.037 18.010 19.000 0.079 0.000 0.822 268 A HN 0.441 nan 8.150 nan 0.000 0.443 269 F N 0.802 120.764 119.950 0.020 0.000 2.063 269 F HA -0.304 4.224 4.527 0.001 0.000 0.298 269 F C 2.818 178.585 175.800 -0.055 0.000 1.105 269 F CA 2.294 60.305 58.000 0.019 0.000 1.215 269 F CB -0.263 38.713 39.000 -0.040 0.000 0.972 269 F HN 0.263 nan 8.300 nan 0.000 0.483 270 S N -1.052 114.811 115.700 0.270 0.000 2.356 270 S HA -0.269 4.201 4.470 0.001 0.000 0.223 270 S C 1.793 176.343 174.600 -0.084 0.000 1.032 270 S CA 1.841 60.100 58.200 0.099 0.000 1.005 270 S CB -0.588 62.606 63.200 -0.010 0.000 0.867 270 S HN 0.623 nan 8.310 nan 0.000 0.449 271 H N -0.591 118.360 119.070 -0.198 0.000 2.423 271 H HA 0.131 4.687 4.556 0.001 0.000 0.297 271 H C 1.569 176.765 175.328 -0.221 0.000 1.075 271 H CA 1.855 57.741 56.048 -0.270 0.000 1.342 271 H CB -0.259 29.250 29.762 -0.421 0.000 1.395 271 H HN 0.503 nan 8.280 nan 0.000 0.530 272 F N -0.468 119.513 119.950 0.050 0.000 2.615 272 F HA -0.049 4.478 4.527 0.001 0.000 0.297 272 F C 2.140 177.878 175.800 -0.104 0.000 1.124 272 F CA 0.910 58.892 58.000 -0.030 0.000 1.451 272 F CB 0.169 39.128 39.000 -0.068 0.000 1.103 272 F HN 0.205 nan 8.300 nan 0.000 0.569 273 T N -3.315 111.229 114.554 -0.017 0.000 3.037 273 T HA 0.068 4.419 4.350 0.001 0.000 0.251 273 T C 1.589 176.268 174.700 -0.034 0.000 1.079 273 T CA -0.018 62.022 62.100 -0.101 0.000 1.067 273 T CB -0.101 68.594 68.868 -0.289 0.000 0.948 273 T HN 0.093 nan 8.240 nan 0.000 0.496 274 K N 1.191 121.572 120.400 -0.031 0.000 2.281 274 K HA 0.056 4.376 4.320 0.001 0.000 0.203 274 K C 1.779 178.385 176.600 0.010 0.000 1.046 274 K CA 1.498 57.769 56.287 -0.028 0.000 0.938 274 K CB -0.273 32.181 32.500 -0.077 0.000 0.737 274 K HN 0.701 nan 8.250 nan 0.000 0.458 275 I N -3.446 117.149 120.570 0.042 0.000 4.154 275 I HA 0.152 4.322 4.170 0.001 0.000 0.334 275 I C 1.467 177.628 176.117 0.073 0.000 1.371 275 I CA -0.094 61.242 61.300 0.059 0.000 1.110 275 I CB 0.250 38.299 38.000 0.081 0.000 1.085 275 I HN -0.100 nan 8.210 nan 0.000 0.398 276 I N 1.619 122.241 120.570 0.086 0.000 2.716 276 I HA -0.127 4.044 4.170 0.001 0.000 0.259 276 I C 2.049 178.247 176.117 0.135 0.000 1.172 276 I CA 1.142 62.516 61.300 0.123 0.000 1.478 276 I CB 0.179 38.277 38.000 0.163 0.000 1.104 276 I HN 0.240 nan 8.210 nan 0.000 0.439 277 T N 1.769 116.390 114.554 0.112 0.000 2.708 277 T HA -0.058 4.292 4.350 0.001 0.000 0.266 277 T C -0.568 174.171 174.700 0.064 0.000 1.037 277 T CA 1.242 63.403 62.100 0.101 0.000 1.146 277 T CB -1.550 67.370 68.868 0.087 0.000 0.865 277 T HN 0.302 nan 8.240 nan 0.000 0.435 278 P HA 0.035 nan 4.420 nan 0.000 0.216 278 P C 1.637 178.953 177.300 0.027 0.000 1.153 278 P CA 1.230 64.348 63.100 0.031 0.000 0.848 278 P CB -0.277 31.438 31.700 0.025 0.000 0.787 279 A N -0.387 122.455 122.820 0.037 0.000 1.883 279 A HA -0.218 4.103 4.320 0.001 0.000 0.217 279 A C 2.231 179.825 177.584 0.018 0.000 1.186 279 A CA 1.762 53.815 52.037 0.027 0.000 0.624 279 A CB -1.731 17.295 19.000 0.042 0.000 0.822 279 A HN 0.122 nan 8.150 nan 0.000 0.444 280 I N -0.352 120.240 120.570 0.036 0.000 2.226 280 I HA -0.228 3.942 4.170 0.001 0.000 0.245 280 I C 2.488 178.593 176.117 -0.020 0.000 1.100 280 I CA 1.779 63.081 61.300 0.003 0.000 1.374 280 I CB -0.463 37.544 38.000 0.011 0.000 1.057 280 I HN 0.281 nan 8.210 nan 0.000 0.413 281 T N 0.221 114.773 114.554 -0.003 0.000 2.867 281 T HA -0.098 4.253 4.350 0.001 0.000 0.268 281 T C 1.977 176.671 174.700 -0.010 0.000 1.057 281 T CA 0.954 63.048 62.100 -0.009 0.000 1.136 281 T CB -0.184 68.685 68.868 0.002 0.000 0.874 281 T HN 0.313 nan 8.240 nan 0.000 0.466 282 R N 0.492 120.989 120.500 -0.005 0.000 2.092 282 R HA 0.022 4.363 4.340 0.001 0.000 0.231 282 R C 2.438 178.742 176.300 0.007 0.000 1.119 282 R CA 0.805 56.906 56.100 0.001 0.000 0.970 282 R CB -0.617 29.679 30.300 -0.007 0.000 0.864 282 R HN 0.260 nan 8.270 nan 0.000 0.440 283 V N 0.770 120.673 119.914 -0.018 0.000 2.515 283 V HA -0.169 3.952 4.120 0.001 0.000 0.250 283 V C 2.283 178.366 176.094 -0.019 0.000 1.058 283 V CA 1.351 63.632 62.300 -0.030 0.000 1.064 283 V CB -0.139 31.645 31.823 -0.066 0.000 0.675 283 V HN 0.101 nan 8.190 nan 0.000 0.461 284 V N -0.249 119.635 119.914 -0.050 0.000 2.453 284 V HA -0.174 3.946 4.120 0.001 0.000 0.247 284 V C 2.152 178.195 176.094 -0.084 0.000 1.048 284 V CA 1.775 64.020 62.300 -0.091 0.000 1.049 284 V CB -0.622 31.160 31.823 -0.068 0.000 0.672 284 V HN 0.508 nan 8.190 nan 0.000 0.457 285 D N -0.372 120.013 120.400 -0.024 0.000 2.264 285 D HA -0.129 4.512 4.640 0.001 0.000 0.208 285 D C 1.791 178.092 176.300 0.000 0.000 0.966 285 D CA 1.010 55.001 54.000 -0.014 0.000 0.864 285 D CB -0.093 40.711 40.800 0.007 0.000 0.933 285 D HN 0.523 nan 8.370 nan 0.000 0.499 286 F N 1.378 121.248 119.950 -0.133 0.000 2.187 286 F HA 0.068 4.596 4.527 0.001 0.000 0.295 286 F C 2.121 177.794 175.800 -0.212 0.000 1.091 286 F CA 1.119 59.039 58.000 -0.132 0.000 1.308 286 F CB -0.083 38.853 39.000 -0.108 0.000 1.030 286 F HN -0.087 nan 8.300 nan 0.000 0.487 287 A N 0.151 122.748 122.820 -0.373 0.000 2.015 287 A HA -0.102 4.218 4.320 0.001 0.000 0.219 287 A C 2.069 179.275 177.584 -0.630 0.000 1.163 287 A CA 1.283 52.850 52.037 -0.783 0.000 0.646 287 A CB -0.545 17.767 19.000 -1.146 0.000 0.806 287 A HN 0.251 nan 8.150 nan 0.000 0.448 288 K N 0.400 120.600 120.400 -0.333 0.000 2.103 288 K HA 0.017 4.337 4.320 0.001 0.000 0.204 288 K C 1.683 178.221 176.600 -0.103 0.000 1.052 288 K CA 1.303 57.522 56.287 -0.113 0.000 0.945 288 K CB -0.245 32.220 32.500 -0.059 0.000 0.722 288 K HN 0.525 nan 8.250 nan 0.000 0.443 289 K N 0.057 120.352 120.400 -0.175 0.000 2.439 289 K HA 0.060 4.380 4.320 0.001 0.000 0.197 289 K C 0.112 176.606 176.600 -0.177 0.000 1.041 289 K CA 0.233 56.430 56.287 -0.149 0.000 0.970 289 K CB 0.070 32.490 32.500 -0.133 0.000 0.773 289 K HN 0.054 nan 8.250 nan 0.000 0.479 290 L N 1.785 122.855 121.223 -0.256 0.000 2.276 290 L HA 0.159 4.500 4.340 0.001 0.000 0.286 290 L C -1.858 174.983 176.870 -0.049 0.000 1.061 290 L CA -1.804 52.928 54.840 -0.180 0.000 0.807 290 L CB 0.940 42.824 42.059 -0.292 0.000 1.177 290 L HN -0.159 nan 8.230 nan 0.000 0.429 291 P HA 0.011 nan 4.420 nan 0.000 0.224 291 P C 1.583 178.827 177.300 -0.093 0.000 1.157 291 P CA 0.830 63.908 63.100 -0.037 0.000 0.799 291 P CB 0.289 31.968 31.700 -0.035 0.000 0.809 292 M N -1.999 117.495 119.600 -0.176 0.000 2.159 292 M HA -0.132 4.348 4.480 0.001 0.000 0.263 292 M C 2.018 178.080 176.300 -0.395 0.000 1.063 292 M CA 1.802 56.785 55.300 -0.527 0.000 1.110 292 M CB -1.146 31.006 32.600 -0.747 0.000 1.374 292 M HN -0.100 nan 8.290 nan 0.000 0.411 293 F N 0.923 120.716 119.950 -0.261 0.000 2.161 293 F HA -0.220 4.307 4.527 0.000 0.000 0.300 293 F C 2.228 177.969 175.800 -0.099 0.000 1.089 293 F CA 1.437 59.346 58.000 -0.152 0.000 1.282 293 F CB -0.240 38.674 39.000 -0.143 0.000 1.010 293 F HN 0.110 nan 8.300 nan 0.000 0.485 294 C N 0.632 119.923 119.300 -0.015 0.000 2.522 294 C HA -0.008 4.452 4.460 0.001 0.000 0.271 294 C C 2.311 177.244 174.990 -0.095 0.000 1.425 294 C CA 0.223 59.211 59.018 -0.051 0.000 1.751 294 C CB -1.245 26.516 27.740 0.034 0.000 1.775 294 C HN 0.426 nan 8.230 nan 0.000 0.557 295 E N 0.752 120.895 120.200 -0.096 0.000 2.482 295 E HA 0.061 4.412 4.350 0.001 0.000 0.196 295 E C 0.269 176.849 176.600 -0.033 0.000 1.047 295 E CA 0.459 56.841 56.400 -0.029 0.000 0.869 295 E CB 0.091 29.824 29.700 0.056 0.000 0.836 295 E HN 0.661 nan 8.360 nan 0.000 0.520 296 L N 1.982 123.127 121.223 -0.130 0.000 2.334 296 L HA 0.267 4.607 4.340 0.001 0.000 0.277 296 L C -2.112 174.670 176.870 -0.146 0.000 1.075 296 L CA -2.184 52.577 54.840 -0.132 0.000 0.804 296 L CB 0.216 42.137 42.059 -0.231 0.000 1.174 296 L HN -0.265 nan 8.230 nan 0.000 0.438 297 P HA -0.100 nan 4.420 nan 0.000 0.269 297 P C 0.376 177.616 177.300 -0.101 0.000 1.200 297 P CA -0.020 63.033 63.100 -0.077 0.000 0.779 297 P CB 0.534 32.203 31.700 -0.051 0.000 0.841 298 C N 0.812 120.070 119.300 -0.070 0.000 2.440 298 C HA -0.095 4.366 4.460 0.001 0.000 0.278 298 C C 2.233 177.193 174.990 -0.051 0.000 1.295 298 C CA 1.100 60.081 59.018 -0.061 0.000 1.738 298 C CB -1.495 26.224 27.740 -0.035 0.000 1.987 298 C HN 0.683 nan 8.230 nan 0.000 0.492 299 E N 0.566 120.741 120.200 -0.041 0.000 2.285 299 E HA -0.083 4.267 4.350 0.001 0.000 0.194 299 E C 1.441 178.022 176.600 -0.033 0.000 0.997 299 E CA 0.870 57.253 56.400 -0.028 0.000 0.845 299 E CB -0.223 29.466 29.700 -0.020 0.000 0.782 299 E HN 0.572 nan 8.360 nan 0.000 0.491 300 D N 0.253 120.620 120.400 -0.055 0.000 2.120 300 D HA -0.070 4.570 4.640 0.001 0.000 0.202 300 D C 1.719 177.968 176.300 -0.086 0.000 0.972 300 D CA 0.738 54.703 54.000 -0.060 0.000 0.837 300 D CB -0.010 40.748 40.800 -0.069 0.000 0.989 300 D HN 0.116 nan 8.370 nan 0.000 0.469 301 Q N 0.240 119.928 119.800 -0.187 0.000 2.062 301 Q HA -0.191 4.149 4.340 0.001 0.000 0.209 301 Q C 2.344 178.394 176.000 0.083 0.000 0.996 301 Q CA 1.096 56.744 55.803 -0.257 0.000 0.859 301 Q CB -0.215 28.322 28.738 -0.336 0.000 0.920 301 Q HN 0.362 nan 8.270 nan 0.000 0.415 302 I N 0.546 121.139 120.570 0.038 0.000 2.087 302 I HA -0.362 3.808 4.170 0.001 0.000 0.240 302 I C 2.336 178.476 176.117 0.039 0.000 1.054 302 I CA 1.500 62.825 61.300 0.042 0.000 1.311 302 I CB -0.377 37.627 38.000 0.006 0.000 1.024 302 I HN 0.287 nan 8.210 nan 0.000 0.402 303 I N 0.272 120.857 120.570 0.024 0.000 2.361 303 I HA -0.302 3.869 4.170 0.001 0.000 0.251 303 I C 2.418 178.560 176.117 0.042 0.000 1.133 303 I CA 1.244 62.555 61.300 0.019 0.000 1.413 303 I CB -0.149 37.859 38.000 0.012 0.000 1.073 303 I HN 0.257 nan 8.210 nan 0.000 0.424 304 L N -0.125 121.153 121.223 0.092 0.000 2.023 304 L HA -0.200 4.140 4.340 0.001 0.000 0.205 304 L C 2.525 179.452 176.870 0.095 0.000 1.073 304 L CA 1.208 56.125 54.840 0.130 0.000 0.745 304 L CB -0.593 41.616 42.059 0.250 0.000 0.900 304 L HN 0.216 nan 8.230 nan 0.000 0.435 305 L N -0.043 121.254 121.223 0.124 0.000 2.129 305 L HA -0.272 4.068 4.340 0.001 0.000 0.212 305 L C 2.716 179.537 176.870 -0.081 0.000 1.087 305 L CA 1.485 56.327 54.840 0.004 0.000 0.757 305 L CB -0.343 41.723 42.059 0.012 0.000 0.896 305 L HN 0.256 nan 8.230 nan 0.000 0.434 306 K N -0.865 119.489 120.400 -0.076 0.000 2.062 306 K HA -0.061 4.259 4.320 0.001 0.000 0.205 306 K C 2.080 178.623 176.600 -0.096 0.000 1.051 306 K CA 1.075 57.270 56.287 -0.152 0.000 0.941 306 K CB -0.364 32.069 32.500 -0.111 0.000 0.719 306 K HN 0.401 nan 8.250 nan 0.000 0.440 307 G N 1.753 110.536 108.800 -0.029 0.000 2.524 307 G HA2 -0.293 3.668 3.960 0.001 0.000 0.215 307 G HA3 -0.293 3.668 3.960 0.001 0.000 0.215 307 G C 1.878 176.776 174.900 -0.004 0.000 1.239 307 G CA 1.229 46.330 45.100 0.002 0.000 0.798 307 G HN 0.529 nan 8.290 nan 0.000 0.557 308 C N -0.660 118.631 119.300 -0.015 0.000 2.472 308 C HA 0.114 4.574 4.460 0.001 0.000 0.278 308 C C 2.726 177.684 174.990 -0.054 0.000 1.447 308 C CA -0.233 58.766 59.018 -0.032 0.000 1.773 308 C CB -1.893 25.829 27.740 -0.030 0.000 1.793 308 C HN 0.484 nan 8.230 nan 0.000 0.544 309 C N 1.293 120.551 119.300 -0.071 0.000 2.363 309 C HA -0.236 4.224 4.460 0.001 0.000 0.274 309 C C 2.826 177.794 174.990 -0.037 0.000 1.183 309 C CA 2.425 61.389 59.018 -0.091 0.000 1.771 309 C CB -1.205 26.405 27.740 -0.216 0.000 2.059 309 C HN 0.709 nan 8.230 nan 0.000 0.455 310 M N 0.662 120.267 119.600 0.009 0.000 2.319 310 M HA -0.000 4.480 4.480 0.001 0.000 0.265 310 M C 1.878 178.108 176.300 -0.116 0.000 1.068 310 M CA 1.570 56.810 55.300 -0.100 0.000 1.118 310 M CB -0.792 31.613 32.600 -0.326 0.000 1.395 310 M HN 0.475 nan 8.290 nan 0.000 0.435 311 E N 0.015 120.166 120.200 -0.083 0.000 2.007 311 E HA -0.191 4.160 4.350 0.001 0.000 0.194 311 E C 2.053 178.591 176.600 -0.104 0.000 0.999 311 E CA 1.785 58.135 56.400 -0.084 0.000 0.811 311 E CB -0.389 29.274 29.700 -0.063 0.000 0.762 311 E HN 0.490 nan 8.360 nan 0.000 0.450 312 I N 0.979 121.481 120.570 -0.113 0.000 2.143 312 I HA -0.387 3.783 4.170 0.001 0.000 0.245 312 I C 2.668 178.699 176.117 -0.143 0.000 1.068 312 I CA 1.421 62.627 61.300 -0.156 0.000 1.326 312 I CB -0.247 37.648 38.000 -0.175 0.000 1.028 312 I HN 0.231 nan 8.210 nan 0.000 0.412 313 M N -0.369 119.163 119.600 -0.112 0.000 2.159 313 M HA -0.198 4.282 4.480 0.001 0.000 0.263 313 M C 2.450 178.689 176.300 -0.101 0.000 1.063 313 M CA 1.757 57.002 55.300 -0.093 0.000 1.110 313 M CB -0.315 32.247 32.600 -0.063 0.000 1.374 313 M HN 0.214 nan 8.290 nan 0.000 0.411 314 S N 0.874 116.508 115.700 -0.110 0.000 2.383 314 S HA -0.114 4.357 4.470 0.001 0.000 0.227 314 S C 1.712 176.240 174.600 -0.120 0.000 1.026 314 S CA 1.005 59.138 58.200 -0.112 0.000 0.981 314 S CB -0.388 62.749 63.200 -0.106 0.000 0.818 314 S HN 0.379 nan 8.310 nan 0.000 0.472 315 L N 2.174 123.323 121.223 -0.123 0.000 2.017 315 L HA 0.002 4.342 4.340 0.001 0.000 0.208 315 L C 2.301 179.104 176.870 -0.113 0.000 1.073 315 L CA 1.682 56.447 54.840 -0.126 0.000 0.745 315 L CB -0.404 41.572 42.059 -0.138 0.000 0.894 315 L HN 0.072 nan 8.230 nan 0.000 0.432 316 R N -0.423 120.011 120.500 -0.110 0.000 2.117 316 R HA -0.189 4.152 4.340 0.001 0.000 0.243 316 R C 2.145 178.406 176.300 -0.065 0.000 1.143 316 R CA 1.429 57.484 56.100 -0.076 0.000 0.968 316 R CB -0.602 29.652 30.300 -0.077 0.000 0.863 316 R HN 0.614 nan 8.270 nan 0.000 0.444 317 A N 0.827 123.595 122.820 -0.087 0.000 1.855 317 A HA 0.006 4.326 4.320 0.001 0.000 0.213 317 A C 2.362 179.874 177.584 -0.120 0.000 1.195 317 A CA 1.262 53.240 52.037 -0.099 0.000 0.610 317 A CB -0.677 18.253 19.000 -0.116 0.000 0.837 317 A HN 0.359 nan 8.150 nan 0.000 0.444 318 A N 0.140 122.872 122.820 -0.147 0.000 1.958 318 A HA -0.129 4.192 4.320 0.001 0.000 0.221 318 A C 2.236 179.756 177.584 -0.106 0.000 1.178 318 A CA 2.517 54.448 52.037 -0.178 0.000 0.642 318 A CB -1.367 17.523 19.000 -0.183 0.000 0.816 318 A HN 1.237 nan 8.150 nan 0.000 0.453 319 V N -3.180 116.694 119.914 -0.066 0.000 3.141 319 V HA 0.040 4.161 4.120 0.001 0.000 0.265 319 V C 1.407 177.511 176.094 0.016 0.000 1.126 319 V CA 1.390 63.682 62.300 -0.013 0.000 1.141 319 V CB -0.811 31.014 31.823 0.002 0.000 0.743 319 V HN 0.482 nan 8.190 nan 0.000 0.492 320 R N -0.285 120.212 120.500 -0.005 0.000 2.978 320 R HA 0.291 4.632 4.340 0.001 0.000 0.298 320 R C -0.194 176.113 176.300 0.012 0.000 1.296 320 R CA -0.452 55.645 56.100 -0.005 0.000 1.181 320 R CB -0.094 30.188 30.300 -0.030 0.000 1.348 320 R HN 0.608 nan 8.270 nan 0.000 0.585 321 Y N 1.434 121.664 120.300 -0.118 0.000 2.314 321 Y HA 0.120 4.671 4.550 0.001 0.000 0.334 321 Y C -0.198 175.675 175.900 -0.045 0.000 1.266 321 Y CA -0.985 57.038 58.100 -0.128 0.000 1.391 321 Y CB 0.881 39.255 38.460 -0.143 0.000 1.306 321 Y HN 0.154 nan 8.280 nan 0.000 0.558 322 D N 4.663 124.744 120.400 -0.531 0.000 2.936 322 D HA 0.383 5.023 4.640 0.001 0.000 0.238 322 D C -2.668 173.169 176.300 -0.771 0.000 1.248 322 D CA -2.007 51.729 54.000 -0.441 0.000 0.903 322 D CB 2.450 43.138 40.800 -0.187 0.000 1.544 322 D HN 0.205 nan 8.370 nan 0.000 0.543 323 P HA -0.029 nan 4.420 nan 0.000 0.229 323 P C 0.922 178.140 177.300 -0.137 0.000 1.160 323 P CA 0.527 63.431 63.100 -0.327 0.000 0.777 323 P CB 0.308 31.993 31.700 -0.024 0.000 0.814 324 E N 1.468 121.607 120.200 -0.102 0.000 2.023 324 E HA -0.202 4.148 4.350 0.001 0.000 0.196 324 E C 1.897 178.481 176.600 -0.026 0.000 1.003 324 E CA 2.677 59.056 56.400 -0.036 0.000 0.809 324 E CB -1.228 28.465 29.700 -0.012 0.000 0.755 324 E HN 0.217 nan 8.360 nan 0.000 0.449 325 S N -0.630 115.059 115.700 -0.019 0.000 2.446 325 S HA 0.011 4.481 4.470 0.001 0.000 0.225 325 S C 0.230 174.861 174.600 0.052 0.000 1.016 325 S CA 0.534 58.758 58.200 0.039 0.000 0.943 325 S CB -0.373 62.939 63.200 0.187 0.000 0.786 325 S HN 0.415 nan 8.310 nan 0.000 0.508 326 E N 1.415 121.594 120.200 -0.035 0.000 2.340 326 E HA -0.137 4.214 4.350 0.001 0.000 0.240 326 E C -0.344 176.488 176.600 0.386 0.000 1.154 326 E CA 0.731 57.197 56.400 0.111 0.000 0.717 326 E CB -2.325 27.523 29.700 0.246 0.000 1.250 326 E HN 0.826 nan 8.360 nan 0.000 0.386 327 T N -2.085 112.583 114.554 0.190 0.000 2.876 327 T HA 0.734 5.084 4.350 0.001 0.000 0.289 327 T C 0.108 174.869 174.700 0.102 0.000 1.014 327 T CA -1.080 61.189 62.100 0.281 0.000 0.986 327 T CB 1.605 70.627 68.868 0.256 0.000 1.021 327 T HN 0.136 nan 8.240 nan 0.000 0.458 328 L N 1.517 122.758 121.223 0.031 0.000 2.431 328 L HA 0.635 4.975 4.340 0.001 0.000 0.260 328 L C 0.452 177.303 176.870 -0.032 0.000 1.098 328 L CA -0.967 53.822 54.840 -0.086 0.000 0.800 328 L CB 1.189 43.101 42.059 -0.244 0.000 1.210 328 L HN 0.718 nan 8.230 nan 0.000 0.465 329 T N 2.397 116.918 114.554 -0.054 0.000 2.893 329 T HA 0.456 4.806 4.350 0.001 0.000 0.324 329 T C -0.203 174.477 174.700 -0.033 0.000 1.082 329 T CA -0.431 61.640 62.100 -0.048 0.000 0.983 329 T CB 0.256 69.082 68.868 -0.069 0.000 1.005 329 T HN 0.245 nan 8.240 nan 0.000 0.475 330 L N 3.914 125.136 121.223 -0.002 0.000 2.319 330 L HA 0.345 4.686 4.340 0.001 0.000 0.280 330 L C 1.529 178.412 176.870 0.021 0.000 1.099 330 L CA -0.161 54.686 54.840 0.011 0.000 0.828 330 L CB 0.249 42.342 42.059 0.057 0.000 1.150 330 L HN 0.869 nan 8.230 nan 0.000 0.442 331 N N 2.769 121.474 118.700 0.008 0.000 2.863 331 N HA -0.216 4.525 4.740 0.001 0.000 0.245 331 N C 0.866 176.372 175.510 -0.007 0.000 1.001 331 N CA 0.702 53.758 53.050 0.009 0.000 0.901 331 N CB -0.420 38.087 38.487 0.033 0.000 1.124 331 N HN 1.112 nan 8.380 nan 0.000 0.582 332 G N 0.323 109.111 108.800 -0.019 0.000 2.136 332 G HA2 -0.314 3.646 3.960 0.001 0.000 0.242 332 G HA3 -0.314 3.646 3.960 0.001 0.000 0.242 332 G C 0.129 175.008 174.900 -0.035 0.000 0.989 332 G CA 1.448 46.529 45.100 -0.032 0.000 0.682 332 G HN 0.773 nan 8.290 nan 0.000 0.522 333 E N -1.434 118.750 120.200 -0.027 0.000 3.441 333 E HA 0.337 4.687 4.350 0.001 0.000 0.195 333 E C 1.209 177.781 176.600 -0.047 0.000 1.172 333 E CA -0.386 55.993 56.400 -0.034 0.000 1.457 333 E CB 0.111 29.805 29.700 -0.010 0.000 1.388 333 E HN 0.382 nan 8.360 nan 0.000 0.551 334 M N 2.136 121.735 119.600 -0.000 0.000 2.200 334 M HA 0.385 4.865 4.480 0.001 0.000 0.355 334 M C -1.187 175.125 176.300 0.019 0.000 1.283 334 M CA -0.041 55.278 55.300 0.031 0.000 1.124 334 M CB 1.109 33.779 32.600 0.116 0.000 1.625 334 M HN 0.235 nan 8.290 nan 0.000 0.463 335 A N 6.243 129.058 122.820 -0.009 0.000 2.285 335 A HA 0.612 4.932 4.320 0.001 0.000 0.310 335 A C -0.834 176.856 177.584 0.178 0.000 1.266 335 A CA -0.695 51.334 52.037 -0.013 0.000 0.832 335 A CB 0.554 19.354 19.000 -0.332 0.000 1.163 335 A HN 0.838 nan 8.150 nan 0.000 0.499 336 V N 1.254 121.302 119.914 0.223 0.000 2.715 336 V HA 0.892 5.013 4.120 0.001 0.000 0.310 336 V C 0.214 176.530 176.094 0.369 0.000 1.054 336 V CA -0.130 62.350 62.300 0.301 0.000 0.928 336 V CB 1.138 33.147 31.823 0.309 0.000 1.007 336 V HN 0.932 nan 8.190 nan 0.000 0.437 337 T N 1.273 116.005 114.554 0.296 0.000 2.824 337 T HA 0.367 4.718 4.350 0.001 0.000 0.277 337 T C 1.043 175.766 174.700 0.037 0.000 0.975 337 T CA 0.044 62.284 62.100 0.233 0.000 0.966 337 T CB 1.166 70.094 68.868 0.100 0.000 1.054 337 T HN 0.921 nan 8.240 nan 0.000 0.533 338 R N 0.099 120.292 120.500 -0.512 0.000 2.096 338 R HA -0.066 4.274 4.340 0.001 0.000 0.235 338 R C 2.392 178.499 176.300 -0.322 0.000 1.127 338 R CA 1.745 57.270 56.100 -0.959 0.000 0.968 338 R CB -1.182 28.400 30.300 -1.198 0.000 0.861 338 R HN 0.853 nan 8.270 nan 0.000 0.440 339 G N 0.285 108.982 108.800 -0.172 0.000 2.408 339 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 339 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 339 G C 1.236 176.150 174.900 0.022 0.000 1.150 339 G CA 0.324 45.386 45.100 -0.062 0.000 0.776 339 G HN 0.399 nan 8.290 nan 0.000 0.542 340 Q N -0.613 119.234 119.800 0.078 0.000 2.020 340 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 340 Q C 2.514 178.694 176.000 0.299 0.000 0.982 340 Q CA 1.098 57.027 55.803 0.210 0.000 0.838 340 Q CB -0.325 28.573 28.738 0.267 0.000 0.899 340 Q HN 0.400 nan 8.270 nan 0.000 0.423 341 L N 1.488 122.778 121.223 0.111 0.000 2.046 341 L HA -0.202 4.138 4.340 0.001 0.000 0.208 341 L C 2.322 179.146 176.870 -0.076 0.000 1.077 341 L CA 1.903 56.626 54.840 -0.194 0.000 0.747 341 L CB -0.447 41.561 42.059 -0.085 0.000 0.896 341 L HN 0.062 nan 8.230 nan 0.000 0.432 342 K N -0.829 119.569 120.400 -0.004 0.000 2.026 342 K HA -0.181 4.139 4.320 0.001 0.000 0.208 342 K C 1.831 178.462 176.600 0.051 0.000 1.048 342 K CA 1.729 58.019 56.287 0.005 0.000 0.929 342 K CB -0.125 32.361 32.500 -0.024 0.000 0.713 342 K HN 0.383 nan 8.250 nan 0.000 0.439 343 N N 0.056 118.811 118.700 0.091 0.000 2.396 343 N HA -0.062 4.678 4.740 0.001 0.000 0.180 343 N C 1.572 177.184 175.510 0.170 0.000 1.028 343 N CA 1.116 54.232 53.050 0.111 0.000 0.893 343 N CB -0.075 38.469 38.487 0.095 0.000 0.967 343 N HN 0.387 nan 8.380 nan 0.000 0.440 344 G N -0.357 108.599 108.800 0.260 0.000 2.708 344 G HA2 0.155 4.115 3.960 0.001 0.000 0.210 344 G HA3 0.155 4.115 3.960 0.001 0.000 0.210 344 G C 0.954 175.967 174.900 0.189 0.000 1.141 344 G CA 0.805 46.097 45.100 0.319 0.000 0.788 344 G HN 0.456 nan 8.290 nan 0.000 0.531 345 G N -0.844 108.036 108.800 0.135 0.000 2.273 345 G HA2 -0.202 3.758 3.960 0.001 0.000 0.162 345 G HA3 -0.202 3.758 3.960 0.001 0.000 0.162 345 G C 1.041 175.982 174.900 0.068 0.000 1.006 345 G CA 0.142 45.316 45.100 0.123 0.000 0.704 345 G HN 0.290 nan 8.290 nan 0.000 0.487 346 L N 0.888 122.130 121.223 0.031 0.000 2.375 346 L HA 0.393 4.733 4.340 0.001 0.000 0.215 346 L C 2.327 179.213 176.870 0.026 0.000 1.108 346 L CA 1.070 55.919 54.840 0.015 0.000 0.830 346 L CB -0.479 41.572 42.059 -0.013 0.000 0.959 346 L HN 0.765 nan 8.230 nan 0.000 0.457 347 G N 0.840 109.655 108.800 0.025 0.000 2.614 347 G HA2 -0.410 3.550 3.960 0.001 0.000 0.303 347 G HA3 -0.410 3.550 3.960 0.001 0.000 0.303 347 G C 0.920 175.825 174.900 0.008 0.000 1.270 347 G CA 1.071 46.179 45.100 0.015 0.000 0.988 347 G HN 0.239 nan 8.290 nan 0.000 0.551 348 V N -1.060 118.859 119.914 0.008 0.000 2.828 348 V HA -0.072 4.049 4.120 0.001 0.000 0.260 348 V C 2.830 178.936 176.094 0.019 0.000 1.101 348 V CA 2.408 64.712 62.300 0.007 0.000 1.123 348 V CB -0.983 30.844 31.823 0.006 0.000 0.704 348 V HN 0.901 nan 8.190 nan 0.000 0.493 349 V N 0.444 120.376 119.914 0.031 0.000 2.490 349 V HA -0.241 3.879 4.120 0.001 0.000 0.250 349 V C 2.823 178.942 176.094 0.042 0.000 1.061 349 V CA 2.258 64.583 62.300 0.042 0.000 1.064 349 V CB -0.679 31.185 31.823 0.068 0.000 0.670 349 V HN 0.701 nan 8.190 nan 0.000 0.461 350 S N 0.203 115.927 115.700 0.040 0.000 2.378 350 S HA -0.283 4.187 4.470 0.001 0.000 0.221 350 S C 1.852 176.523 174.600 0.119 0.000 1.037 350 S CA 2.095 60.345 58.200 0.084 0.000 1.069 350 S CB -0.580 62.637 63.200 0.028 0.000 1.006 350 S HN 0.669 nan 8.310 nan 0.000 0.423 351 D N 1.279 121.699 120.400 0.033 0.000 2.203 351 D HA -0.132 4.508 4.640 0.001 0.000 0.199 351 D C 2.060 178.391 176.300 0.053 0.000 0.997 351 D CA 1.314 55.328 54.000 0.022 0.000 0.863 351 D CB -0.461 40.328 40.800 -0.018 0.000 0.928 351 D HN 0.521 nan 8.370 nan 0.000 0.458 352 A N 0.729 123.569 122.820 0.034 0.000 1.872 352 A HA -0.080 4.240 4.320 0.001 0.000 0.214 352 A C 2.353 179.928 177.584 -0.015 0.000 1.187 352 A CA 0.606 52.645 52.037 0.002 0.000 0.614 352 A CB -0.571 18.426 19.000 -0.004 0.000 0.826 352 A HN 0.155 nan 8.150 nan 0.000 0.442 353 I N -1.934 118.638 120.570 0.004 0.000 2.361 353 I HA -0.213 3.957 4.170 0.001 0.000 0.251 353 I C 2.197 178.231 176.117 -0.138 0.000 1.133 353 I CA 1.110 62.373 61.300 -0.063 0.000 1.413 353 I CB -0.258 37.708 38.000 -0.057 0.000 1.073 353 I HN 0.297 nan 8.210 nan 0.000 0.424 354 F N 1.110 120.967 119.950 -0.156 0.000 2.094 354 F HA -0.150 4.377 4.527 0.001 0.000 0.291 354 F C 2.211 177.811 175.800 -0.333 0.000 1.109 354 F CA 1.503 59.354 58.000 -0.247 0.000 1.221 354 F CB -0.471 38.432 39.000 -0.162 0.000 1.014 354 F HN -0.021 nan 8.300 nan 0.000 0.473 355 D N 0.149 120.546 120.400 -0.005 0.000 2.191 355 D HA -0.218 4.422 4.640 0.001 0.000 0.195 355 D C 2.031 178.232 176.300 -0.164 0.000 1.003 355 D CA 1.212 55.161 54.000 -0.086 0.000 0.867 355 D CB -0.420 40.351 40.800 -0.049 0.000 0.926 355 D HN 0.156 nan 8.370 nan 0.000 0.450 356 L N 0.109 121.225 121.223 -0.179 0.000 2.034 356 L HA 0.129 4.469 4.340 0.001 0.000 0.203 356 L C 2.290 178.995 176.870 -0.275 0.000 1.074 356 L CA 2.220 56.932 54.840 -0.213 0.000 0.748 356 L CB -1.113 40.837 42.059 -0.182 0.000 0.905 356 L HN 0.072 nan 8.230 nan 0.000 0.439 357 G N -0.347 108.258 108.800 -0.325 0.000 2.503 357 G HA2 -0.370 3.590 3.960 0.001 0.000 0.221 357 G HA3 -0.370 3.590 3.960 0.001 0.000 0.221 357 G C 1.599 176.284 174.900 -0.358 0.000 1.131 357 G CA 1.416 46.309 45.100 -0.345 0.000 0.756 357 G HN 0.446 nan 8.290 nan 0.000 0.572 358 M N 0.978 120.250 119.600 -0.547 0.000 2.080 358 M HA -0.131 4.349 4.480 0.001 0.000 0.260 358 M C 2.985 179.212 176.300 -0.121 0.000 1.068 358 M CA 1.958 57.076 55.300 -0.303 0.000 1.109 358 M CB -0.156 32.289 32.600 -0.258 0.000 1.342 358 M HN 0.444 nan 8.290 nan 0.000 0.405 359 S N 0.373 115.958 115.700 -0.191 0.000 2.387 359 S HA -0.069 4.402 4.470 0.001 0.000 0.226 359 S C 1.708 176.097 174.600 -0.351 0.000 1.026 359 S CA 0.882 58.951 58.200 -0.219 0.000 0.972 359 S CB -0.583 62.451 63.200 -0.276 0.000 0.814 359 S HN 0.524 nan 8.310 nan 0.000 0.477 360 L N 1.323 122.317 121.223 -0.382 0.000 2.465 360 L HA 0.067 4.407 4.340 0.001 0.000 0.224 360 L C 2.785 179.639 176.870 -0.026 0.000 1.145 360 L CA 0.486 55.119 54.840 -0.345 0.000 0.834 360 L CB -0.773 41.139 42.059 -0.246 0.000 0.944 360 L HN 0.317 nan 8.230 nan 0.000 0.451 361 S N 0.324 116.042 115.700 0.031 0.000 2.378 361 S HA -0.295 4.175 4.470 0.001 0.000 0.229 361 S C 2.279 176.984 174.600 0.175 0.000 1.052 361 S CA 2.245 60.526 58.200 0.134 0.000 1.084 361 S CB -0.244 63.060 63.200 0.173 0.000 0.950 361 S HN 0.663 nan 8.310 nan 0.000 0.440 362 S N 0.032 115.860 115.700 0.214 0.000 2.428 362 S HA 0.009 4.479 4.470 0.001 0.000 0.230 362 S C 1.597 176.461 174.600 0.440 0.000 1.014 362 S CA 0.727 59.108 58.200 0.302 0.000 0.957 362 S CB -0.488 62.895 63.200 0.305 0.000 0.784 362 S HN 0.399 nan 8.310 nan 0.000 0.499 363 F N 1.917 121.956 119.950 0.147 0.000 2.293 363 F HA 0.298 4.825 4.527 0.001 0.000 0.297 363 F C 1.516 177.414 175.800 0.164 0.000 1.089 363 F CA 0.260 58.398 58.000 0.231 0.000 1.377 363 F CB -1.340 37.787 39.000 0.211 0.000 1.051 363 F HN 0.278 nan 8.300 nan 0.000 0.511 364 N N 0.201 119.110 118.700 0.349 0.000 2.816 364 N HA -0.191 4.550 4.740 0.001 0.000 0.247 364 N C -0.734 174.952 175.510 0.294 0.000 1.100 364 N CA 0.113 53.321 53.050 0.264 0.000 0.687 364 N CB -1.613 37.017 38.487 0.238 0.000 1.003 364 N HN 0.130 nan 8.380 nan 0.000 0.554 365 L N 0.381 121.779 121.223 0.292 0.000 2.456 365 L HA 0.189 4.529 4.340 0.001 0.000 0.272 365 L C 1.167 178.192 176.870 0.258 0.000 1.189 365 L CA -0.235 54.792 54.840 0.312 0.000 0.846 365 L CB 0.268 42.487 42.059 0.265 0.000 1.111 365 L HN 0.333 nan 8.230 nan 0.000 0.475 366 D N 0.029 120.605 120.400 0.293 0.000 2.529 366 D HA 0.091 4.731 4.640 0.001 0.000 0.273 366 D C 0.313 176.730 176.300 0.196 0.000 1.197 366 D CA -0.618 53.527 54.000 0.242 0.000 1.070 366 D CB 0.602 41.579 40.800 0.295 0.000 1.134 366 D HN 0.331 nan 8.370 nan 0.000 0.590 367 D N -0.975 119.536 120.400 0.185 0.000 2.178 367 D HA -0.092 4.548 4.640 0.001 0.000 0.201 367 D C 1.706 178.108 176.300 0.171 0.000 0.980 367 D CA 1.323 55.459 54.000 0.227 0.000 0.842 367 D CB -0.339 40.571 40.800 0.183 0.000 0.948 367 D HN 0.453 nan 8.370 nan 0.000 0.472 368 T N 0.452 115.053 114.554 0.078 0.000 2.904 368 T HA -0.062 4.288 4.350 0.001 0.000 0.267 368 T C 1.756 176.289 174.700 -0.277 0.000 1.059 368 T CA 0.875 62.901 62.100 -0.122 0.000 1.137 368 T CB 0.083 68.793 68.868 -0.263 0.000 0.879 368 T HN 0.259 nan 8.240 nan 0.000 0.467 369 E N 0.278 120.411 120.200 -0.112 0.000 2.086 369 E HA 0.010 4.360 4.350 0.001 0.000 0.190 369 E C 2.333 178.791 176.600 -0.236 0.000 0.975 369 E CA 0.382 56.683 56.400 -0.166 0.000 0.813 369 E CB -0.047 29.834 29.700 0.302 0.000 0.768 369 E HN 0.150 nan 8.360 nan 0.000 0.457 370 V N 1.617 121.452 119.914 -0.131 0.000 2.332 370 V HA -0.307 3.814 4.120 0.001 0.000 0.248 370 V C 2.292 178.088 176.094 -0.497 0.000 1.055 370 V CA 1.952 64.101 62.300 -0.251 0.000 1.038 370 V CB -0.668 31.033 31.823 -0.203 0.000 0.651 370 V HN 0.327 nan 8.190 nan 0.000 0.450 371 A N -0.310 122.201 122.820 -0.515 0.000 1.858 371 A HA -0.174 4.147 4.320 0.001 0.000 0.216 371 A C 2.200 179.600 177.584 -0.305 0.000 1.190 371 A CA 1.946 53.704 52.037 -0.465 0.000 0.617 371 A CB -0.552 18.372 19.000 -0.127 0.000 0.827 371 A HN 0.492 nan 8.150 nan 0.000 0.443 372 L N -0.834 120.151 121.223 -0.397 0.000 2.056 372 L HA -0.150 4.191 4.340 0.001 0.000 0.207 372 L C 2.603 179.319 176.870 -0.257 0.000 1.078 372 L CA 0.975 55.568 54.840 -0.411 0.000 0.749 372 L CB -0.510 41.044 42.059 -0.841 0.000 0.901 372 L HN 0.381 nan 8.230 nan 0.000 0.433 373 L N -0.581 120.495 121.223 -0.245 0.000 2.021 373 L HA -0.338 4.002 4.340 0.001 0.000 0.215 373 L C 2.799 179.627 176.870 -0.071 0.000 1.074 373 L CA 1.550 56.421 54.840 0.052 0.000 0.760 373 L CB -0.311 41.767 42.059 0.032 0.000 0.889 373 L HN 0.381 nan 8.230 nan 0.000 0.433 374 Q N -1.100 118.572 119.800 -0.212 0.000 2.061 374 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 374 Q C 2.247 178.176 176.000 -0.118 0.000 0.984 374 Q CA 1.845 57.495 55.803 -0.256 0.000 0.846 374 Q CB -0.241 28.139 28.738 -0.596 0.000 0.902 374 Q HN 0.621 nan 8.270 nan 0.000 0.421 375 A N -0.212 122.525 122.820 -0.138 0.000 2.067 375 A HA -0.082 4.238 4.320 0.001 0.000 0.219 375 A C 2.182 179.565 177.584 -0.335 0.000 1.158 375 A CA 0.850 52.658 52.037 -0.381 0.000 0.661 375 A CB -0.283 18.135 19.000 -0.970 0.000 0.801 375 A HN 0.220 nan 8.150 nan 0.000 0.452 376 V N -0.121 119.735 119.914 -0.097 0.000 2.379 376 V HA -0.208 3.912 4.120 0.001 0.000 0.245 376 V C 2.515 178.625 176.094 0.026 0.000 1.044 376 V CA 1.844 64.177 62.300 0.056 0.000 1.036 376 V CB -0.604 31.311 31.823 0.154 0.000 0.664 376 V HN 0.591 nan 8.190 nan 0.000 0.453 377 L N -0.805 120.411 121.223 -0.011 0.000 2.083 377 L HA -0.189 4.152 4.340 0.001 0.000 0.209 377 L C 2.396 179.267 176.870 0.002 0.000 1.083 377 L CA 1.187 56.018 54.840 -0.015 0.000 0.752 377 L CB -0.579 41.450 42.059 -0.049 0.000 0.899 377 L HN 0.327 nan 8.230 nan 0.000 0.433 378 L N -0.716 120.503 121.223 -0.006 0.000 2.046 378 L HA -0.106 4.234 4.340 0.001 0.000 0.208 378 L C 1.605 178.527 176.870 0.086 0.000 1.077 378 L CA 1.702 56.559 54.840 0.028 0.000 0.747 378 L CB -0.217 41.843 42.059 0.001 0.000 0.896 378 L HN 0.172 nan 8.230 nan 0.000 0.432 379 M N 0.289 119.941 119.600 0.087 0.000 3.568 379 M HA 0.210 4.690 4.480 0.001 0.000 0.213 379 M C 0.015 176.395 176.300 0.133 0.000 1.256 379 M CA 0.261 55.656 55.300 0.158 0.000 1.418 379 M CB -0.756 31.986 32.600 0.236 0.000 1.102 379 M HN 0.059 nan 8.290 nan 0.000 0.599 380 S N 0.660 116.418 115.700 0.097 0.000 2.434 380 S HA 0.175 4.646 4.470 0.001 0.000 0.318 380 S C 1.234 175.871 174.600 0.063 0.000 1.062 380 S CA -0.481 57.762 58.200 0.071 0.000 1.116 380 S CB 0.768 63.997 63.200 0.047 0.000 0.977 380 S HN 0.641 nan 8.310 nan 0.000 0.480 381 S N 1.560 117.297 115.700 0.060 0.000 2.595 381 S HA -0.145 4.325 4.470 0.001 0.000 0.235 381 S C 1.103 175.721 174.600 0.031 0.000 0.974 381 S CA 0.841 59.068 58.200 0.045 0.000 0.942 381 S CB -0.520 62.703 63.200 0.038 0.000 0.766 381 S HN 0.832 nan 8.310 nan 0.000 0.536 382 D N 0.815 121.232 120.400 0.029 0.000 2.363 382 D HA -0.068 4.572 4.640 0.001 0.000 0.226 382 D C 0.667 176.979 176.300 0.020 0.000 1.020 382 D CA -0.066 53.947 54.000 0.021 0.000 0.892 382 D CB -0.042 40.768 40.800 0.018 0.000 0.900 382 D HN 0.147 nan 8.370 nan 0.000 0.531 383 R N 1.298 121.813 120.500 0.024 0.000 2.438 383 R HA 0.263 4.603 4.340 0.001 0.000 0.287 383 R C -2.332 173.978 176.300 0.017 0.000 1.077 383 R CA -1.889 54.224 56.100 0.022 0.000 1.034 383 R CB -0.135 30.181 30.300 0.027 0.000 0.993 383 R HN 0.149 nan 8.270 nan 0.000 0.459 384 P HA -0.012 nan 4.420 nan 0.000 0.262 384 P C 0.692 177.998 177.300 0.010 0.000 1.182 384 P CA 0.743 63.850 63.100 0.012 0.000 0.761 384 P CB 0.413 32.120 31.700 0.013 0.000 0.795 385 G N 2.040 110.844 108.800 0.006 0.000 2.148 385 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 385 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 385 G C 0.011 174.912 174.900 0.002 0.000 0.981 385 G CA -0.410 44.692 45.100 0.004 0.000 0.670 385 G HN 0.467 nan 8.290 nan 0.000 0.528 386 L N -0.220 121.005 121.223 0.004 0.000 2.417 386 L HA 0.515 4.856 4.340 0.001 0.000 0.268 386 L C 1.667 178.536 176.870 -0.002 0.000 1.158 386 L CA 0.305 55.147 54.840 0.003 0.000 0.819 386 L CB 1.277 43.342 42.059 0.011 0.000 1.112 386 L HN 0.243 nan 8.230 nan 0.000 0.458 387 A N 1.275 124.091 122.820 -0.007 0.000 1.970 387 A HA 0.027 4.347 4.320 0.001 0.000 0.204 387 A C 1.168 178.745 177.584 -0.012 0.000 1.325 387 A CA 0.163 52.194 52.037 -0.010 0.000 0.767 387 A CB -0.183 18.809 19.000 -0.014 0.000 0.949 387 A HN 0.721 nan 8.150 nan 0.000 0.481 388 C N 1.411 120.703 119.300 -0.013 0.000 2.882 388 C HA 0.339 4.800 4.460 0.001 0.000 0.492 388 C C 2.010 176.992 174.990 -0.014 0.000 1.279 388 C CA -0.502 58.506 59.018 -0.017 0.000 1.551 388 C CB -2.031 25.701 27.740 -0.014 0.000 2.037 388 C HN 0.408 nan 8.230 nan 0.000 0.625 389 V N 1.290 121.197 119.914 -0.011 0.000 2.220 389 V HA -0.249 3.872 4.120 0.001 0.000 0.246 389 V C 2.593 178.673 176.094 -0.022 0.000 1.049 389 V CA 2.387 64.684 62.300 -0.006 0.000 1.003 389 V CB -0.556 31.265 31.823 -0.004 0.000 0.634 389 V HN 0.751 nan 8.190 nan 0.000 0.444 390 E N -0.048 120.131 120.200 -0.036 0.000 2.114 390 E HA -0.339 4.011 4.350 0.001 0.000 0.199 390 E C 2.350 178.889 176.600 -0.102 0.000 1.008 390 E CA 2.092 58.459 56.400 -0.055 0.000 0.810 390 E CB -0.133 29.534 29.700 -0.055 0.000 0.739 390 E HN 0.468 nan 8.360 nan 0.000 0.456 391 R N 0.038 120.455 120.500 -0.138 0.000 2.115 391 R HA -0.026 4.314 4.340 0.001 0.000 0.226 391 R C 2.246 178.310 176.300 -0.393 0.000 1.100 391 R CA 1.061 56.981 56.100 -0.300 0.000 0.980 391 R CB -0.090 30.054 30.300 -0.260 0.000 0.875 391 R HN 0.242 nan 8.270 nan 0.000 0.445 392 I N 0.256 120.769 120.570 -0.095 0.000 2.233 392 I HA -0.172 3.998 4.170 0.001 0.000 0.243 392 I C 2.324 178.515 176.117 0.123 0.000 1.093 392 I CA 1.163 62.534 61.300 0.118 0.000 1.380 392 I CB -0.309 37.767 38.000 0.126 0.000 1.067 392 I HN 0.325 nan 8.210 nan 0.000 0.413 393 E N 1.292 121.520 120.200 0.046 0.000 2.065 393 E HA -0.358 3.993 4.350 0.001 0.000 0.201 393 E C 2.157 178.781 176.600 0.041 0.000 1.016 393 E CA 2.054 58.482 56.400 0.048 0.000 0.818 393 E CB -0.010 29.698 29.700 0.012 0.000 0.749 393 E HN 0.265 nan 8.360 nan 0.000 0.453 394 K N -0.513 119.860 120.400 -0.045 0.000 2.032 394 K HA -0.217 4.103 4.320 0.001 0.000 0.209 394 K C 2.058 178.660 176.600 0.003 0.000 1.048 394 K CA 1.686 57.929 56.287 -0.073 0.000 0.927 394 K CB -0.315 32.073 32.500 -0.186 0.000 0.712 394 K HN 0.128 nan 8.250 nan 0.000 0.441 395 Y N 1.474 121.802 120.300 0.048 0.000 2.165 395 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 395 Y C 2.619 178.614 175.900 0.158 0.000 1.155 395 Y CA 1.756 59.896 58.100 0.066 0.000 1.164 395 Y CB -0.895 37.657 38.460 0.153 0.000 0.978 395 Y HN 0.350 nan 8.280 nan 0.000 0.513 396 Q N 0.264 120.292 119.800 0.381 0.000 2.020 396 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 396 Q C 1.580 177.750 176.000 0.283 0.000 0.982 396 Q CA 1.890 57.921 55.803 0.380 0.000 0.838 396 Q CB -0.126 28.761 28.738 0.249 0.000 0.899 396 Q HN 0.390 nan 8.270 nan 0.000 0.423 397 D N -0.032 120.467 120.400 0.165 0.000 2.228 397 D HA -0.136 4.505 4.640 0.001 0.000 0.203 397 D C 1.937 178.274 176.300 0.061 0.000 0.988 397 D CA 1.389 55.451 54.000 0.105 0.000 0.864 397 D CB -0.101 40.730 40.800 0.052 0.000 0.928 397 D HN 0.225 nan 8.370 nan 0.000 0.469 398 S N -0.084 115.629 115.700 0.022 0.000 2.387 398 S HA -0.058 4.413 4.470 0.001 0.000 0.226 398 S C 1.849 176.357 174.600 -0.152 0.000 1.026 398 S CA 0.459 58.588 58.200 -0.117 0.000 0.972 398 S CB -0.332 62.736 63.200 -0.218 0.000 0.814 398 S HN 0.256 nan 8.310 nan 0.000 0.477 399 F N 1.592 121.593 119.950 0.085 0.000 2.163 399 F HA 0.074 4.602 4.527 0.000 0.000 0.297 399 F C 2.006 177.919 175.800 0.189 0.000 1.094 399 F CA 0.645 58.706 58.000 0.103 0.000 1.290 399 F CB -0.501 38.569 39.000 0.116 0.000 1.017 399 F HN 0.079 nan 8.300 nan 0.000 0.483 400 L N -0.623 120.833 121.223 0.388 0.000 2.187 400 L HA -0.220 4.120 4.340 0.001 0.000 0.213 400 L C 2.235 179.164 176.870 0.098 0.000 1.100 400 L CA 0.416 55.484 54.840 0.379 0.000 0.765 400 L CB -0.431 41.818 42.059 0.316 0.000 0.904 400 L HN 0.210 nan 8.230 nan 0.000 0.437 401 L N -0.565 120.624 121.223 -0.057 0.000 2.249 401 L HA 0.092 4.433 4.340 0.001 0.000 0.207 401 L C 2.512 179.061 176.870 -0.535 0.000 1.090 401 L CA 1.713 56.330 54.840 -0.372 0.000 0.802 401 L CB -0.931 40.953 42.059 -0.291 0.000 0.947 401 L HN 0.125 nan 8.230 nan 0.000 0.453 402 A N -1.610 121.087 122.820 -0.206 0.000 2.119 402 A HA -0.139 4.182 4.320 0.001 0.000 0.216 402 A C 2.013 179.606 177.584 0.015 0.000 1.152 402 A CA 0.655 52.608 52.037 -0.141 0.000 0.708 402 A CB -0.564 18.371 19.000 -0.108 0.000 0.805 402 A HN 0.386 nan 8.150 nan 0.000 0.460 403 F N 0.819 120.721 119.950 -0.080 0.000 2.123 403 F HA 0.055 4.582 4.527 0.001 0.000 0.289 403 F C 2.037 177.783 175.800 -0.090 0.000 1.099 403 F CA 1.293 59.336 58.000 0.071 0.000 1.234 403 F CB -0.798 38.373 39.000 0.286 0.000 1.034 403 F HN 0.442 nan 8.300 nan 0.000 0.479 404 E N -0.896 119.026 120.200 -0.464 0.000 2.160 404 E HA -0.251 4.099 4.350 0.001 0.000 0.195 404 E C 1.999 178.466 176.600 -0.222 0.000 0.991 404 E CA 1.682 57.521 56.400 -0.935 0.000 0.810 404 E CB -0.357 28.556 29.700 -1.312 0.000 0.742 404 E HN 0.655 nan 8.360 nan 0.000 0.466 405 H N -1.939 117.039 119.070 -0.154 0.000 2.403 405 H HA -0.085 4.471 4.556 0.001 0.000 0.298 405 H C 1.614 176.943 175.328 0.002 0.000 1.059 405 H CA 0.911 56.901 56.048 -0.096 0.000 1.363 405 H CB 0.047 29.726 29.762 -0.139 0.000 1.410 405 H HN 0.236 nan 8.280 nan 0.000 0.528 406 Y N 1.118 121.456 120.300 0.062 0.000 2.293 406 Y HA -0.184 4.366 4.550 0.001 0.000 0.291 406 Y C 2.057 178.156 175.900 0.332 0.000 1.137 406 Y CA 0.644 58.821 58.100 0.128 0.000 1.202 406 Y CB -0.032 38.469 38.460 0.069 0.000 0.990 406 Y HN 0.118 nan 8.280 nan 0.000 0.537 407 I N 0.456 121.275 120.570 0.415 0.000 2.202 407 I HA -0.296 3.874 4.170 0.001 0.000 0.242 407 I C 1.917 178.132 176.117 0.163 0.000 1.091 407 I CA 1.169 62.705 61.300 0.394 0.000 1.368 407 I CB -1.443 36.856 38.000 0.498 0.000 1.058 407 I HN 0.319 nan 8.210 nan 0.000 0.410 408 N N 0.578 119.347 118.700 0.115 0.000 2.061 408 N HA -0.271 4.470 4.740 0.001 0.000 0.193 408 N C 1.973 177.500 175.510 0.028 0.000 1.030 408 N CA 1.465 54.549 53.050 0.056 0.000 0.856 408 N CB -0.768 37.745 38.487 0.044 0.000 1.023 408 N HN 0.454 nan 8.380 nan 0.000 0.424 409 Y N 1.814 122.066 120.300 -0.080 0.000 2.274 409 Y HA -0.052 4.499 4.550 0.001 0.000 0.290 409 Y C 2.041 177.831 175.900 -0.183 0.000 1.145 409 Y CA 1.381 59.419 58.100 -0.102 0.000 1.203 409 Y CB 0.035 38.449 38.460 -0.078 0.000 0.984 409 Y HN -0.066 nan 8.280 nan 0.000 0.533 410 R N 1.030 121.296 120.500 -0.390 0.000 2.193 410 R HA -0.024 4.316 4.340 0.001 0.000 0.213 410 R C 0.169 176.156 176.300 -0.521 0.000 1.055 410 R CA 0.621 56.382 56.100 -0.565 0.000 0.995 410 R CB -0.315 29.675 30.300 -0.517 0.000 0.893 410 R HN 0.311 nan 8.270 nan 0.000 0.459 411 K N 2.041 122.233 120.400 -0.348 0.000 4.418 411 K HA -0.166 4.154 4.320 0.001 0.000 0.285 411 K C -0.749 175.663 176.600 -0.314 0.000 0.874 411 K CA 0.528 56.664 56.287 -0.252 0.000 0.844 411 K CB -0.925 31.459 32.500 -0.193 0.000 1.691 411 K HN 0.342 nan 8.250 nan 0.000 0.433 412 H N 1.066 119.965 119.070 -0.285 0.000 2.764 412 H HA 0.003 4.559 4.556 0.001 0.000 0.341 412 H C 0.415 175.606 175.328 -0.229 0.000 1.072 412 H CA 0.120 55.923 56.048 -0.408 0.000 1.444 412 H CB 0.709 29.823 29.762 -1.080 0.000 1.458 412 H HN 0.294 nan 8.280 nan 0.000 0.572 413 H N 2.800 121.806 119.070 -0.105 0.000 2.923 413 H HA 0.340 4.897 4.556 0.001 0.000 0.251 413 H C -0.950 174.344 175.328 -0.057 0.000 1.741 413 H CA -0.231 55.775 56.048 -0.071 0.000 1.387 413 H CB -0.593 29.140 29.762 -0.050 0.000 1.740 413 H HN 0.240 nan 8.280 nan 0.000 0.544 414 V N 4.454 124.244 119.914 -0.206 0.000 2.770 414 V HA 0.181 4.301 4.120 0.001 0.000 0.280 414 V C -0.254 175.767 176.094 -0.123 0.000 1.189 414 V CA -0.075 62.113 62.300 -0.188 0.000 0.932 414 V CB 1.006 32.779 31.823 -0.083 0.000 1.065 414 V HN 0.819 nan 8.190 nan 0.000 0.462 415 T N 3.854 118.278 114.554 -0.217 0.000 2.939 415 T HA 0.158 4.509 4.350 0.001 0.000 0.312 415 T C 0.415 174.931 174.700 -0.307 0.000 1.064 415 T CA 1.045 62.948 62.100 -0.327 0.000 1.136 415 T CB -0.193 68.383 68.868 -0.486 0.000 1.035 415 T HN 1.511 nan 8.240 nan 0.000 0.538 416 H N 0.196 119.298 119.070 0.052 0.000 2.591 416 H HA -0.181 4.375 4.556 0.001 0.000 0.325 416 H C 0.195 175.561 175.328 0.063 0.000 1.096 416 H CA 0.700 56.787 56.048 0.064 0.000 1.108 416 H CB -2.098 27.678 29.762 0.024 0.000 1.590 416 H HN 0.754 nan 8.280 nan 0.000 0.399 417 F N -0.004 119.954 119.950 0.012 0.000 2.163 417 F HA -0.065 4.462 4.527 0.001 0.000 0.297 417 F C 2.251 178.049 175.800 -0.003 0.000 1.094 417 F CA 1.599 59.540 58.000 -0.098 0.000 1.290 417 F CB -0.094 38.862 39.000 -0.072 0.000 1.017 417 F HN 0.522 nan 8.300 nan 0.000 0.483 418 W N 2.321 123.592 121.300 -0.047 0.000 2.407 418 W HA -0.072 4.588 4.660 0.001 0.000 0.305 418 W C -0.971 175.445 176.519 -0.171 0.000 1.196 418 W CA 1.185 58.432 57.345 -0.163 0.000 1.311 418 W CB -1.672 27.757 29.460 -0.052 0.000 1.135 418 W HN -0.013 nan 8.180 nan 0.000 0.514 419 P HA -0.207 nan 4.420 nan 0.000 0.216 419 P C 1.339 178.497 177.300 -0.236 0.000 1.153 419 P CA 2.611 65.600 63.100 -0.185 0.000 0.858 419 P CB -0.312 31.370 31.700 -0.029 0.000 0.789 420 K N -0.942 119.353 120.400 -0.175 0.000 2.147 420 K HA -0.073 4.247 4.320 0.001 0.000 0.205 420 K C 2.036 178.557 176.600 -0.133 0.000 1.049 420 K CA 0.896 57.118 56.287 -0.109 0.000 0.936 420 K CB -0.577 31.881 32.500 -0.071 0.000 0.722 420 K HN 0.165 nan 8.250 nan 0.000 0.446 421 L N 0.727 121.724 121.223 -0.378 0.000 2.240 421 L HA -0.062 4.278 4.340 0.001 0.000 0.211 421 L C 1.888 178.486 176.870 -0.454 0.000 1.106 421 L CA 0.722 55.332 54.840 -0.384 0.000 0.793 421 L CB 0.012 41.689 42.059 -0.636 0.000 0.927 421 L HN 0.233 nan 8.230 nan 0.000 0.446 422 L N -0.936 119.921 121.223 -0.612 0.000 2.291 422 L HA -0.150 4.190 4.340 0.001 0.000 0.214 422 L C 2.417 179.113 176.870 -0.290 0.000 1.120 422 L CA 0.695 55.222 54.840 -0.522 0.000 0.799 422 L CB -0.188 41.517 42.059 -0.590 0.000 0.925 422 L HN 0.322 nan 8.230 nan 0.000 0.446 423 M N -0.928 118.534 119.600 -0.231 0.000 2.476 423 M HA -0.087 4.393 4.480 0.001 0.000 0.262 423 M C 1.756 177.972 176.300 -0.140 0.000 1.079 423 M CA 0.971 56.180 55.300 -0.152 0.000 1.104 423 M CB -0.201 32.330 32.600 -0.114 0.000 1.409 423 M HN 0.057 nan 8.290 nan 0.000 0.467 424 K N 0.376 120.679 120.400 -0.162 0.000 2.288 424 K HA 0.013 4.334 4.320 0.001 0.000 0.201 424 K C 1.937 178.457 176.600 -0.133 0.000 1.048 424 K CA 0.902 57.094 56.287 -0.157 0.000 0.956 424 K CB -0.466 31.927 32.500 -0.180 0.000 0.746 424 K HN 0.247 nan 8.250 nan 0.000 0.461 425 V N 1.102 120.933 119.914 -0.138 0.000 2.453 425 V HA -0.168 3.953 4.120 0.001 0.000 0.247 425 V C 2.131 178.173 176.094 -0.086 0.000 1.048 425 V CA 1.807 64.044 62.300 -0.105 0.000 1.049 425 V CB -0.562 31.195 31.823 -0.109 0.000 0.672 425 V HN 0.300 nan 8.190 nan 0.000 0.457 426 T N -0.328 114.172 114.554 -0.091 0.000 2.788 426 T HA -0.173 4.177 4.350 0.001 0.000 0.268 426 T C 1.590 176.253 174.700 -0.063 0.000 1.044 426 T CA 1.629 63.688 62.100 -0.069 0.000 1.139 426 T CB -0.305 68.521 68.868 -0.071 0.000 0.867 426 T HN 0.453 nan 8.240 nan 0.000 0.454 427 D N 0.690 121.045 120.400 -0.076 0.000 2.224 427 D HA 0.082 4.722 4.640 0.001 0.000 0.205 427 D C 2.001 178.261 176.300 -0.068 0.000 0.965 427 D CA 0.512 54.469 54.000 -0.072 0.000 0.852 427 D CB -0.142 40.603 40.800 -0.091 0.000 0.947 427 D HN 0.323 nan 8.370 nan 0.000 0.494 428 L N -0.028 121.150 121.223 -0.076 0.000 2.131 428 L HA 0.033 4.374 4.340 0.001 0.000 0.206 428 L C 2.531 179.369 176.870 -0.054 0.000 1.087 428 L CA 0.498 55.294 54.840 -0.073 0.000 0.767 428 L CB -0.031 41.978 42.059 -0.084 0.000 0.917 428 L HN -0.123 nan 8.230 nan 0.000 0.441 429 R N -0.361 120.111 120.500 -0.046 0.000 2.081 429 R HA -0.153 4.187 4.340 0.001 0.000 0.235 429 R C 2.404 178.694 176.300 -0.017 0.000 1.131 429 R CA 1.401 57.483 56.100 -0.029 0.000 0.960 429 R CB -0.031 30.253 30.300 -0.027 0.000 0.856 429 R HN 0.204 nan 8.270 nan 0.000 0.436 430 M N 0.072 119.659 119.600 -0.021 0.000 2.080 430 M HA -0.205 4.276 4.480 0.001 0.000 0.260 430 M C 2.331 178.632 176.300 0.001 0.000 1.068 430 M CA 1.675 56.969 55.300 -0.009 0.000 1.109 430 M CB -0.748 31.843 32.600 -0.017 0.000 1.342 430 M HN 0.180 nan 8.290 nan 0.000 0.405 431 I N 0.125 120.688 120.570 -0.012 0.000 2.127 431 I HA -0.230 3.941 4.170 0.001 0.000 0.241 431 I C 2.684 178.814 176.117 0.022 0.000 1.075 431 I CA 1.641 62.940 61.300 -0.000 0.000 1.334 431 I CB -1.064 36.918 38.000 -0.029 0.000 1.040 431 I HN 0.358 nan 8.210 nan 0.000 0.405 432 G N 0.436 109.229 108.800 -0.013 0.000 2.574 432 G HA2 -0.370 3.591 3.960 0.001 0.000 0.220 432 G HA3 -0.370 3.591 3.960 0.001 0.000 0.220 432 G C 1.801 176.742 174.900 0.068 0.000 1.173 432 G CA 1.224 46.318 45.100 -0.011 0.000 0.772 432 G HN 0.539 nan 8.290 nan 0.000 0.585 433 A N -0.411 122.442 122.820 0.055 0.000 1.877 433 A HA -0.122 4.199 4.320 0.001 0.000 0.216 433 A C 2.611 180.241 177.584 0.076 0.000 1.186 433 A CA 1.925 54.000 52.037 0.064 0.000 0.620 433 A CB -1.249 17.773 19.000 0.037 0.000 0.822 433 A HN 0.571 nan 8.150 nan 0.000 0.443 434 C N -0.938 118.404 119.300 0.070 0.000 2.432 434 C HA -0.086 4.375 4.460 0.001 0.000 0.282 434 C C 2.596 177.643 174.990 0.095 0.000 1.388 434 C CA 1.224 60.284 59.018 0.069 0.000 1.777 434 C CB -1.549 26.223 27.740 0.052 0.000 1.882 434 C HN 0.751 nan 8.230 nan 0.000 0.520 435 H N 0.370 119.440 119.070 -0.000 0.000 2.403 435 H HA 0.047 4.603 4.556 0.001 0.000 0.298 435 H C 2.200 177.529 175.328 0.002 0.000 1.059 435 H CA 1.694 57.731 56.048 -0.018 0.000 1.363 435 H CB -0.255 29.456 29.762 -0.085 0.000 1.410 435 H HN 0.466 nan 8.280 nan 0.000 0.528 436 A N 0.419 123.336 122.820 0.162 0.000 1.930 436 A HA -0.145 4.175 4.320 0.001 0.000 0.217 436 A C 2.811 180.428 177.584 0.055 0.000 1.175 436 A CA 1.759 53.883 52.037 0.145 0.000 0.627 436 A CB -0.887 18.216 19.000 0.172 0.000 0.815 436 A HN 0.535 nan 8.150 nan 0.000 0.443 437 S N -0.529 115.176 115.700 0.010 0.000 2.345 437 S HA -0.223 4.247 4.470 0.001 0.000 0.220 437 S C 2.196 176.722 174.600 -0.123 0.000 1.031 437 S CA 1.686 59.838 58.200 -0.079 0.000 0.996 437 S CB -0.371 62.816 63.200 -0.021 0.000 0.882 437 S HN 0.489 nan 8.310 nan 0.000 0.445 438 R N 0.221 120.727 120.500 0.011 0.000 2.119 438 R HA -0.104 4.237 4.340 0.001 0.000 0.246 438 R C 1.967 178.292 176.300 0.041 0.000 1.146 438 R CA 2.039 58.190 56.100 0.084 0.000 0.962 438 R CB -1.165 29.150 30.300 0.025 0.000 0.863 438 R HN 0.586 nan 8.270 nan 0.000 0.442 439 F N 0.246 120.073 119.950 -0.204 0.000 2.365 439 F HA -0.026 4.501 4.527 0.001 0.000 0.300 439 F C 1.279 177.002 175.800 -0.129 0.000 1.090 439 F CA 1.088 58.984 58.000 -0.173 0.000 1.408 439 F CB -0.027 38.832 39.000 -0.236 0.000 1.060 439 F HN 0.019 nan 8.300 nan 0.000 0.534 440 L N -0.914 120.073 121.223 -0.392 0.000 2.179 440 L HA -0.144 4.197 4.340 0.001 0.000 0.208 440 L C 2.456 179.125 176.870 -0.334 0.000 1.096 440 L CA 0.630 55.188 54.840 -0.471 0.000 0.779 440 L CB -0.979 40.836 42.059 -0.405 0.000 0.922 440 L HN 0.125 nan 8.230 nan 0.000 0.443 441 H N -0.345 118.666 119.070 -0.098 0.000 2.457 441 H HA -0.026 4.530 4.556 0.001 0.000 0.294 441 H C 2.265 177.587 175.328 -0.010 0.000 1.064 441 H CA 1.106 57.129 56.048 -0.042 0.000 1.330 441 H CB 0.146 29.902 29.762 -0.009 0.000 1.395 441 H HN 0.282 nan 8.280 nan 0.000 0.541 442 M N 0.494 120.159 119.600 0.108 0.000 2.160 442 M HA -0.051 4.430 4.480 0.001 0.000 0.264 442 M C 2.160 178.522 176.300 0.104 0.000 1.073 442 M CA 0.823 56.238 55.300 0.193 0.000 1.142 442 M CB -0.631 32.197 32.600 0.381 0.000 1.358 442 M HN 0.043 nan 8.290 nan 0.000 0.422 443 K N 0.283 120.593 120.400 -0.151 0.000 2.144 443 K HA -0.164 4.157 4.320 0.001 0.000 0.209 443 K C 1.983 178.542 176.600 -0.069 0.000 1.047 443 K CA 1.353 57.511 56.287 -0.215 0.000 0.927 443 K CB -0.386 31.828 32.500 -0.476 0.000 0.716 443 K HN 0.088 nan 8.250 nan 0.000 0.454 444 V N 1.496 121.380 119.914 -0.051 0.000 2.233 444 V HA -0.277 3.843 4.120 0.001 0.000 0.247 444 V C 2.246 178.355 176.094 0.026 0.000 1.050 444 V CA 1.910 64.205 62.300 -0.008 0.000 1.010 444 V CB -0.285 31.548 31.823 0.017 0.000 0.637 444 V HN 0.350 nan 8.190 nan 0.000 0.444 445 E N -1.216 119.017 120.200 0.055 0.000 2.057 445 E HA -0.012 4.338 4.350 0.001 0.000 0.190 445 E C 0.998 177.633 176.600 0.059 0.000 0.969 445 E CA 0.538 56.969 56.400 0.053 0.000 0.812 445 E CB -0.279 29.455 29.700 0.056 0.000 0.777 445 E HN 0.470 nan 8.360 nan 0.000 0.455 446 C N 4.243 123.610 119.300 0.113 0.000 2.373 446 C HA 0.292 4.752 4.460 0.001 0.000 0.354 446 C C -2.055 173.068 174.990 0.223 0.000 1.249 446 C CA -1.495 57.598 59.018 0.125 0.000 1.784 446 C CB -0.139 27.698 27.740 0.161 0.000 2.408 446 C HN 0.145 nan 8.230 nan 0.000 0.542 447 P HA 0.083 nan 4.420 nan 0.000 0.269 447 P C 0.906 178.394 177.300 0.314 0.000 1.217 447 P CA 0.303 63.501 63.100 0.163 0.000 0.783 447 P CB 0.415 32.170 31.700 0.092 0.000 0.898 448 T N -1.164 113.532 114.554 0.236 0.000 2.929 448 T HA -0.156 4.194 4.350 0.001 0.000 0.271 448 T C 1.214 176.149 174.700 0.391 0.000 1.085 448 T CA 1.239 63.516 62.100 0.294 0.000 1.125 448 T CB -0.670 68.291 68.868 0.154 0.000 0.874 448 T HN 0.504 nan 8.240 nan 0.000 0.494 449 E N 1.224 121.577 120.200 0.255 0.000 2.209 449 E HA -0.036 4.314 4.350 0.001 0.000 0.196 449 E C 1.610 178.318 176.600 0.180 0.000 0.993 449 E CA 0.697 57.207 56.400 0.183 0.000 0.819 449 E CB -0.455 29.306 29.700 0.102 0.000 0.745 449 E HN 0.479 nan 8.360 nan 0.000 0.477 450 L N 0.202 121.543 121.223 0.196 0.000 2.610 450 L HA 0.045 4.386 4.340 0.001 0.000 0.232 450 L C -0.108 176.708 176.870 -0.090 0.000 1.149 450 L CA 0.080 54.900 54.840 -0.032 0.000 0.872 450 L CB 0.113 41.985 42.059 -0.311 0.000 0.992 450 L HN -0.022 nan 8.230 nan 0.000 0.447 451 F N -0.192 119.858 119.950 0.166 0.000 2.467 451 F HA 0.402 4.930 4.527 0.001 0.000 0.336 451 F C -1.974 173.901 175.800 0.126 0.000 1.123 451 F CA -3.039 55.039 58.000 0.129 0.000 0.964 451 F CB 0.756 39.870 39.000 0.190 0.000 1.136 451 F HN -0.284 nan 8.300 nan 0.000 0.447 452 P HA -0.004 nan 4.420 nan 0.000 0.258 452 P C -2.089 175.364 177.300 0.255 0.000 1.172 452 P CA -0.732 62.483 63.100 0.190 0.000 0.762 452 P CB 0.277 32.072 31.700 0.158 0.000 0.764 453 P HA -0.211 nan 4.420 nan 0.000 0.218 453 P C 1.363 178.755 177.300 0.152 0.000 1.147 453 P CA 0.942 64.143 63.100 0.168 0.000 0.827 453 P CB -0.043 31.725 31.700 0.113 0.000 0.778 454 L N -1.886 119.424 121.223 0.145 0.000 2.095 454 L HA -0.015 4.325 4.340 0.001 0.000 0.204 454 L C 2.180 179.107 176.870 0.095 0.000 1.080 454 L CA 1.424 56.318 54.840 0.089 0.000 0.759 454 L CB -1.564 40.536 42.059 0.067 0.000 0.914 454 L HN -0.111 nan 8.230 nan 0.000 0.439 455 F N -0.121 119.874 119.950 0.075 0.000 2.063 455 F HA -0.317 4.210 4.527 0.001 0.000 0.298 455 F C 2.144 178.018 175.800 0.123 0.000 1.109 455 F CA 2.081 60.175 58.000 0.157 0.000 1.212 455 F CB -0.258 38.887 39.000 0.241 0.000 0.973 455 F HN 0.067 nan 8.300 nan 0.000 0.480 456 L N 0.012 121.468 121.223 0.389 0.000 2.042 456 L HA -0.246 4.094 4.340 0.001 0.000 0.210 456 L C 2.460 179.367 176.870 0.061 0.000 1.076 456 L CA 1.977 56.965 54.840 0.246 0.000 0.749 456 L CB -0.892 41.334 42.059 0.279 0.000 0.893 456 L HN 0.225 nan 8.230 nan 0.000 0.432 457 E N -0.326 119.886 120.200 0.020 0.000 2.204 457 E HA -0.183 4.167 4.350 0.001 0.000 0.195 457 E C 1.998 178.517 176.600 -0.134 0.000 0.990 457 E CA 0.844 57.225 56.400 -0.031 0.000 0.821 457 E CB 0.233 29.921 29.700 -0.019 0.000 0.750 457 E HN 0.218 nan 8.360 nan 0.000 0.477 458 V N -0.448 119.282 119.914 -0.307 0.000 3.650 458 V HA 0.061 4.182 4.120 0.001 0.000 0.271 458 V C 0.389 176.008 176.094 -0.793 0.000 1.281 458 V CA 0.684 62.634 62.300 -0.584 0.000 1.120 458 V CB 0.052 31.375 31.823 -0.832 0.000 0.856 458 V HN 0.286 nan 8.190 nan 0.000 0.443 459 F N -0.889 118.869 119.950 -0.319 0.000 2.781 459 F HA 0.387 4.915 4.527 0.001 0.000 0.322 459 F C 0.953 176.735 175.800 -0.029 0.000 1.108 459 F CA -0.345 57.450 58.000 -0.342 0.000 1.179 459 F CB 0.926 39.368 39.000 -0.930 0.000 1.072 459 F HN 0.070 nan 8.300 nan 0.000 0.545 460 E N 0.000 120.292 120.200 0.153 0.000 2.725 460 E HA 0.000 4.350 4.350 0.001 0.000 0.291 460 E CA 0.000 56.529 56.400 0.216 0.000 0.976 460 E CB 0.000 29.799 29.700 0.166 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440