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 1wm0_1_X DATA FIRST_RESID 200 DATA SEQUENCE IEGRLNPESA DLRALAKHLY DSYIKSFPLT KAKARAILTG KTTDKSPFVI DATA SEQUENCE YDMNSLMMGE DKIKFKHIXX XXXXSKEVAI RIFQGCQFRS VEAVQEITEY DATA SEQUENCE AKSIPGFVNL DLNDQVTLLK YGVHEIIYTM LASLMNKDGV LISEGQGFMT DATA SEQUENCE REFLKSLRKP FGDFMEPKFE FAVKFNALEL DDSDLAIFIA VIILSGDRPG DATA SEQUENCE LLNVKPIEDI QDNLLQALEL QLKLNHPESS QLFAKLLQKM TDLRQIVTEH DATA SEQUENCE VQLLQVIKKT ETDMSLHPLL QEIYKDLY 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 200 I HA 0.000 nan 4.170 nan 0.000 0.288 200 I C 0.000 176.105 176.117 -0.019 0.000 1.063 200 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 200 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 201 E N 1.605 121.792 120.200 -0.022 0.000 2.447 201 E HA 0.736 5.080 4.350 -0.010 0.000 0.258 201 E C 0.024 176.610 176.600 -0.023 0.000 0.916 201 E CA -0.620 55.769 56.400 -0.019 0.000 0.846 201 E CB 1.121 30.815 29.700 -0.011 0.000 1.517 201 E HN 0.140 nan 8.360 nan 0.000 0.418 202 G N 0.350 109.140 108.800 -0.017 0.000 4.873 202 G HA2 0.348 4.302 3.960 -0.010 0.000 0.314 202 G HA3 0.348 4.302 3.960 -0.010 0.000 0.314 202 G C -0.611 174.281 174.900 -0.014 0.000 1.426 202 G CA -0.389 44.700 45.100 -0.018 0.000 1.136 202 G HN 0.120 nan 8.290 nan 0.000 0.589 203 R N -0.133 120.358 120.500 -0.014 0.000 2.854 203 R HA 0.360 4.694 4.340 -0.010 0.000 0.271 203 R C -1.117 175.175 176.300 -0.013 0.000 0.994 203 R CA -1.154 54.939 56.100 -0.012 0.000 0.945 203 R CB 2.136 32.431 30.300 -0.009 0.000 1.194 203 R HN 0.164 nan 8.270 nan 0.000 0.476 204 L N 3.441 124.658 121.223 -0.011 0.000 2.617 204 L HA 0.038 4.372 4.340 -0.010 0.000 0.282 204 L C -0.151 176.713 176.870 -0.009 0.000 1.174 204 L CA 0.226 55.060 54.840 -0.011 0.000 1.016 204 L CB -0.804 41.250 42.059 -0.009 0.000 1.337 204 L HN 0.394 nan 8.230 nan 0.000 0.460 205 N N 6.039 124.733 118.700 -0.011 0.000 1.935 205 N HA -0.148 4.586 4.740 -0.010 0.000 0.304 205 N C -1.668 173.839 175.510 -0.005 0.000 1.286 205 N CA -0.115 52.930 53.050 -0.008 0.000 0.798 205 N CB 0.694 39.175 38.487 -0.011 0.000 1.028 205 N HN 0.408 nan 8.380 nan 0.000 0.494 206 P HA -0.015 nan 4.420 nan 0.000 0.245 206 P C 0.500 177.801 177.300 0.002 0.000 1.212 206 P CA 0.810 63.909 63.100 -0.000 0.000 0.774 206 P CB 0.250 31.950 31.700 0.000 0.000 0.999 207 E N -0.396 119.805 120.200 0.002 0.000 2.400 207 E HA -0.038 4.306 4.350 -0.010 0.000 0.195 207 E C 1.828 178.432 176.600 0.006 0.000 1.012 207 E CA 0.666 57.069 56.400 0.005 0.000 0.875 207 E CB -0.580 29.124 29.700 0.007 0.000 0.859 207 E HN 0.197 nan 8.360 nan 0.000 0.498 208 S N 2.118 117.819 115.700 0.002 0.000 2.400 208 S HA -0.275 4.189 4.470 -0.010 0.000 0.234 208 S C 2.232 176.836 174.600 0.007 0.000 1.049 208 S CA 1.435 59.636 58.200 0.001 0.000 1.039 208 S CB -0.352 62.845 63.200 -0.005 0.000 0.856 208 S HN 0.375 nan 8.310 nan 0.000 0.465 209 A N 1.149 123.973 122.820 0.008 0.000 2.014 209 A HA 0.011 4.325 4.320 -0.010 0.000 0.218 209 A C 1.929 179.524 177.584 0.019 0.000 1.163 209 A CA 1.406 53.450 52.037 0.012 0.000 0.652 209 A CB -0.660 18.346 19.000 0.010 0.000 0.808 209 A HN 0.587 nan 8.150 nan 0.000 0.449 210 D N 0.375 120.785 120.400 0.018 0.000 2.075 210 D HA -0.107 4.527 4.640 -0.010 0.000 0.196 210 D C 2.051 178.372 176.300 0.034 0.000 0.985 210 D CA 1.003 55.017 54.000 0.023 0.000 0.834 210 D CB -0.515 40.296 40.800 0.018 0.000 0.987 210 D HN 0.374 nan 8.370 nan 0.000 0.452 211 L N 0.741 121.983 121.223 0.031 0.000 2.011 211 L HA -0.285 4.049 4.340 -0.010 0.000 0.225 211 L C 2.580 179.478 176.870 0.046 0.000 1.084 211 L CA 1.622 56.484 54.840 0.038 0.000 0.791 211 L CB -0.566 41.507 42.059 0.024 0.000 0.898 211 L HN 0.084 nan 8.230 nan 0.000 0.440 212 R N -0.304 120.216 120.500 0.035 0.000 2.115 212 R HA -0.073 4.261 4.340 -0.010 0.000 0.230 212 R C 2.276 178.610 176.300 0.057 0.000 1.111 212 R CA 1.296 57.418 56.100 0.038 0.000 0.976 212 R CB -0.548 29.765 30.300 0.022 0.000 0.870 212 R HN 0.421 nan 8.270 nan 0.000 0.445 213 A N 1.531 124.384 122.820 0.055 0.000 1.969 213 A HA -0.080 4.233 4.320 -0.010 0.000 0.218 213 A C 2.163 179.811 177.584 0.108 0.000 1.169 213 A CA 0.744 52.822 52.037 0.069 0.000 0.635 213 A CB -0.357 18.671 19.000 0.045 0.000 0.810 213 A HN 0.209 nan 8.150 nan 0.000 0.445 214 L N -0.781 120.503 121.223 0.102 0.000 2.007 214 L HA -0.083 4.251 4.340 -0.010 0.000 0.205 214 L C 2.923 179.890 176.870 0.162 0.000 1.073 214 L CA 1.509 56.432 54.840 0.137 0.000 0.744 214 L CB -0.822 41.300 42.059 0.104 0.000 0.898 214 L HN 0.415 nan 8.230 nan 0.000 0.435 215 A N 0.306 123.202 122.820 0.126 0.000 1.929 215 A HA -0.359 3.955 4.320 -0.010 0.000 0.221 215 A C 2.381 180.062 177.584 0.161 0.000 1.211 215 A CA 2.695 54.808 52.037 0.127 0.000 0.657 215 A CB -0.772 18.279 19.000 0.086 0.000 0.827 215 A HN 0.527 nan 8.150 nan 0.000 0.462 216 K N -1.753 118.740 120.400 0.154 0.000 2.116 216 K HA -0.197 4.117 4.320 -0.010 0.000 0.203 216 K C 2.039 178.765 176.600 0.209 0.000 1.052 216 K CA 1.510 57.908 56.287 0.186 0.000 0.952 216 K CB -0.328 32.257 32.500 0.142 0.000 0.729 216 K HN 0.689 nan 8.250 nan 0.000 0.446 217 H N 1.108 120.241 119.070 0.104 0.000 2.319 217 H HA -0.128 4.422 4.556 -0.010 0.000 0.297 217 H C 1.867 177.251 175.328 0.093 0.000 1.097 217 H CA 2.258 58.353 56.048 0.077 0.000 1.285 217 H CB -0.257 29.531 29.762 0.044 0.000 1.368 217 H HN 0.146 nan 8.280 nan 0.000 0.495 218 L N -1.201 119.985 121.223 -0.062 0.000 2.044 218 L HA -0.134 4.200 4.340 -0.010 0.000 0.205 218 L C 2.325 179.288 176.870 0.155 0.000 1.075 218 L CA 1.296 56.117 54.840 -0.031 0.000 0.747 218 L CB -0.752 41.374 42.059 0.111 0.000 0.903 218 L HN 0.282 nan 8.230 nan 0.000 0.435 219 Y N 1.534 121.886 120.300 0.087 0.000 2.102 219 Y HA -0.365 4.179 4.550 -0.010 0.000 0.280 219 Y C 2.348 178.342 175.900 0.156 0.000 1.178 219 Y CA 1.903 60.063 58.100 0.100 0.000 1.146 219 Y CB -0.431 38.056 38.460 0.045 0.000 0.968 219 Y HN 0.296 nan 8.280 nan 0.000 0.504 220 D N -0.642 119.689 120.400 -0.114 0.000 2.097 220 D HA -0.171 4.463 4.640 -0.010 0.000 0.195 220 D C 2.254 178.469 176.300 -0.142 0.000 0.989 220 D CA 1.962 55.861 54.000 -0.169 0.000 0.827 220 D CB -0.435 40.353 40.800 -0.020 0.000 0.966 220 D HN 0.475 nan 8.370 nan 0.000 0.456 221 S N 0.468 116.089 115.700 -0.131 0.000 2.399 221 S HA -0.214 4.249 4.470 -0.010 0.000 0.231 221 S C 1.944 176.572 174.600 0.048 0.000 1.022 221 S CA 0.669 58.815 58.200 -0.089 0.000 0.983 221 S CB -0.796 62.283 63.200 -0.202 0.000 0.803 221 S HN 0.357 nan 8.310 nan 0.000 0.480 222 Y N 2.997 123.327 120.300 0.049 0.000 2.070 222 Y HA -0.208 4.336 4.550 -0.011 0.000 0.280 222 Y C 2.163 178.009 175.900 -0.089 0.000 1.148 222 Y CA 1.837 59.961 58.100 0.039 0.000 1.125 222 Y CB -0.542 37.979 38.460 0.101 0.000 0.975 222 Y HN 0.302 nan 8.280 nan 0.000 0.492 223 I N 0.242 120.768 120.570 -0.073 0.000 2.756 223 I HA -0.154 4.010 4.170 -0.010 0.000 0.262 223 I C 2.184 178.204 176.117 -0.163 0.000 1.225 223 I CA 1.728 62.942 61.300 -0.143 0.000 1.472 223 I CB -0.480 37.436 38.000 -0.141 0.000 1.094 223 I HN 0.236 nan 8.210 nan 0.000 0.454 224 K N 0.599 120.893 120.400 -0.177 0.000 2.262 224 K HA 0.016 4.330 4.320 -0.010 0.000 0.200 224 K C 1.610 178.067 176.600 -0.239 0.000 1.049 224 K CA 1.217 57.408 56.287 -0.159 0.000 0.979 224 K CB 0.091 32.520 32.500 -0.119 0.000 0.773 224 K HN 0.510 nan 8.250 nan 0.000 0.474 225 S N -0.050 115.402 115.700 -0.414 0.000 2.503 225 S HA 0.159 4.623 4.470 -0.010 0.000 0.215 225 S C -0.009 174.107 174.600 -0.807 0.000 1.003 225 S CA -0.287 57.528 58.200 -0.642 0.000 0.910 225 S CB 0.095 62.822 63.200 -0.788 0.000 0.790 225 S HN 0.084 nan 8.310 nan 0.000 0.514 226 F N 3.363 123.117 119.950 -0.328 0.000 2.307 226 F HA 0.421 4.941 4.527 -0.011 0.000 0.369 226 F C -1.485 174.166 175.800 -0.248 0.000 1.076 226 F CA -3.138 54.643 58.000 -0.365 0.000 1.149 226 F CB 0.772 39.383 39.000 -0.649 0.000 1.410 226 F HN -0.072 nan 8.300 nan 0.000 0.481 227 P HA -0.199 nan 4.420 nan 0.000 0.214 227 P C 0.456 177.763 177.300 0.011 0.000 1.163 227 P CA 1.245 64.341 63.100 -0.007 0.000 0.889 227 P CB 0.996 32.695 31.700 -0.002 0.000 0.790 228 L N 1.163 122.397 121.223 0.017 0.000 2.261 228 L HA 0.190 4.523 4.340 -0.010 0.000 0.289 228 L C 0.922 177.803 176.870 0.019 0.000 1.059 228 L CA -0.446 54.408 54.840 0.024 0.000 0.816 228 L CB 1.129 43.205 42.059 0.029 0.000 1.191 228 L HN 0.115 nan 8.230 nan 0.000 0.431 229 T N -0.279 114.309 114.554 0.057 0.000 2.810 229 T HA 0.170 4.514 4.350 -0.010 0.000 0.277 229 T C 1.018 175.789 174.700 0.119 0.000 0.973 229 T CA -0.670 61.499 62.100 0.114 0.000 0.949 229 T CB 1.499 70.489 68.868 0.203 0.000 1.075 229 T HN 0.519 nan 8.240 nan 0.000 0.537 230 K N -0.106 120.393 120.400 0.165 0.000 2.097 230 K HA -0.036 4.278 4.320 -0.010 0.000 0.205 230 K C 2.452 179.115 176.600 0.105 0.000 1.050 230 K CA 1.109 57.471 56.287 0.126 0.000 0.938 230 K CB -0.783 31.795 32.500 0.132 0.000 0.718 230 K HN 0.682 nan 8.250 nan 0.000 0.442 231 A N 1.478 124.371 122.820 0.121 0.000 1.858 231 A HA -0.212 4.101 4.320 -0.010 0.000 0.216 231 A C 1.933 179.562 177.584 0.076 0.000 1.190 231 A CA 1.931 54.023 52.037 0.093 0.000 0.617 231 A CB -0.435 18.628 19.000 0.105 0.000 0.827 231 A HN 0.238 nan 8.150 nan 0.000 0.443 232 K N -0.008 120.441 120.400 0.081 0.000 2.103 232 K HA -0.040 4.273 4.320 -0.010 0.000 0.207 232 K C 2.131 178.768 176.600 0.061 0.000 1.048 232 K CA 1.371 57.697 56.287 0.065 0.000 0.930 232 K CB -0.372 32.165 32.500 0.061 0.000 0.716 232 K HN 0.473 nan 8.250 nan 0.000 0.444 233 A N 0.821 123.683 122.820 0.070 0.000 1.897 233 A HA -0.088 4.225 4.320 -0.010 0.000 0.215 233 A C 1.919 179.544 177.584 0.067 0.000 1.181 233 A CA 1.041 53.122 52.037 0.072 0.000 0.620 233 A CB -0.204 18.842 19.000 0.077 0.000 0.821 233 A HN 0.033 nan 8.150 nan 0.000 0.443 234 R N 0.127 120.664 120.500 0.061 0.000 2.105 234 R HA -0.067 4.267 4.340 -0.010 0.000 0.239 234 R C 2.330 178.650 176.300 0.032 0.000 1.135 234 R CA 1.393 57.521 56.100 0.046 0.000 0.967 234 R CB -1.439 28.886 30.300 0.041 0.000 0.861 234 R HN 0.537 nan 8.270 nan 0.000 0.442 235 A N 1.084 123.925 122.820 0.035 0.000 1.865 235 A HA -0.136 4.178 4.320 -0.010 0.000 0.217 235 A C 2.322 179.915 177.584 0.016 0.000 1.191 235 A CA 1.480 53.532 52.037 0.024 0.000 0.623 235 A CB -0.630 18.387 19.000 0.029 0.000 0.826 235 A HN 0.239 nan 8.150 nan 0.000 0.444 236 I N -0.290 120.295 120.570 0.025 0.000 2.315 236 I HA -0.242 3.922 4.170 -0.010 0.000 0.251 236 I C 1.465 177.573 176.117 -0.014 0.000 1.125 236 I CA 1.099 62.410 61.300 0.018 0.000 1.392 236 I CB -0.257 37.770 38.000 0.045 0.000 1.065 236 I HN 0.255 nan 8.210 nan 0.000 0.424 237 L N -0.420 120.795 121.223 -0.012 0.000 2.629 237 L HA 0.073 4.407 4.340 -0.010 0.000 0.230 237 L C 1.329 178.163 176.870 -0.060 0.000 1.151 237 L CA 0.269 55.072 54.840 -0.061 0.000 0.924 237 L CB -0.280 41.773 42.059 -0.012 0.000 1.137 237 L HN 0.098 nan 8.230 nan 0.000 0.457 238 T N -1.047 113.484 114.554 -0.038 0.000 3.004 238 T HA 0.135 4.479 4.350 -0.010 0.000 0.266 238 T C 1.220 175.900 174.700 -0.034 0.000 0.986 238 T CA 0.447 62.529 62.100 -0.030 0.000 0.902 238 T CB 0.614 69.475 68.868 -0.011 0.000 1.118 238 T HN 0.419 nan 8.240 nan 0.000 0.522 239 G N 3.157 111.933 108.800 -0.039 0.000 2.395 239 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.300 239 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.300 239 G C 0.784 175.672 174.900 -0.019 0.000 0.998 239 G CA 1.423 46.504 45.100 -0.032 0.000 1.046 239 G HN 0.599 nan 8.290 nan 0.000 0.513 240 K N -0.697 119.697 120.400 -0.010 0.000 2.168 240 K HA 0.124 4.437 4.320 -0.010 0.000 0.201 240 K C 1.493 178.094 176.600 0.000 0.000 1.049 240 K CA 1.138 57.422 56.287 -0.004 0.000 0.974 240 K CB 0.183 32.683 32.500 -0.000 0.000 0.792 240 K HN 0.509 nan 8.250 nan 0.000 0.463 241 T N -0.270 114.286 114.554 0.004 0.000 2.882 241 T HA 0.192 4.536 4.350 -0.010 0.000 0.287 241 T C 0.759 175.462 174.700 0.005 0.000 0.992 241 T CA -0.216 61.889 62.100 0.008 0.000 1.076 241 T CB 1.692 70.568 68.868 0.014 0.000 0.961 241 T HN 0.351 nan 8.240 nan 0.000 0.490 242 T N 1.438 115.996 114.554 0.005 0.000 3.045 242 T HA 0.074 4.418 4.350 -0.010 0.000 0.239 242 T C 1.545 176.250 174.700 0.008 0.000 1.008 242 T CA 0.657 62.759 62.100 0.004 0.000 1.143 242 T CB -0.409 68.460 68.868 0.002 0.000 0.894 242 T HN 0.809 nan 8.240 nan 0.000 0.451 243 D N 3.167 123.573 120.400 0.009 0.000 3.725 243 D HA -0.269 4.365 4.640 -0.010 0.000 0.413 243 D C 0.478 176.787 176.300 0.015 0.000 1.205 243 D CA 1.667 55.673 54.000 0.011 0.000 1.211 243 D CB -0.842 39.966 40.800 0.012 0.000 0.901 243 D HN 0.390 nan 8.370 nan 0.000 0.578 244 K N 0.874 121.285 120.400 0.018 0.000 2.326 244 K HA 0.458 4.772 4.320 -0.010 0.000 0.275 244 K C -0.236 176.377 176.600 0.022 0.000 1.018 244 K CA -0.170 56.131 56.287 0.024 0.000 0.962 244 K CB 1.494 34.012 32.500 0.030 0.000 0.953 244 K HN 0.083 nan 8.250 nan 0.000 0.475 245 S N 2.331 118.050 115.700 0.031 0.000 2.668 245 S HA 0.352 4.816 4.470 -0.010 0.000 0.277 245 S C -2.574 172.060 174.600 0.058 0.000 1.170 245 S CA -1.158 57.058 58.200 0.026 0.000 0.994 245 S CB 1.466 64.673 63.200 0.012 0.000 1.051 245 S HN 0.445 nan 8.310 nan 0.000 0.484 246 P HA 0.296 nan 4.420 nan 0.000 0.275 246 P C -0.580 176.821 177.300 0.168 0.000 1.228 246 P CA -0.415 62.767 63.100 0.135 0.000 0.786 246 P CB 0.316 32.118 31.700 0.170 0.000 0.927 247 F N 2.508 122.502 119.950 0.073 0.000 2.459 247 F HA 0.175 4.696 4.527 -0.010 0.000 0.346 247 F C -0.048 175.840 175.800 0.147 0.000 1.128 247 F CA 0.112 58.161 58.000 0.082 0.000 1.268 247 F CB 0.701 39.728 39.000 0.045 0.000 1.161 247 F HN 0.040 nan 8.300 nan 0.000 0.583 248 V N 6.814 126.493 119.914 -0.392 0.000 2.483 248 V HA 0.360 4.473 4.120 -0.010 0.000 0.295 248 V C -0.095 176.023 176.094 0.041 0.000 1.035 248 V CA -0.743 61.550 62.300 -0.013 0.000 0.896 248 V CB 1.471 33.311 31.823 0.027 0.000 0.986 248 V HN 0.515 nan 8.190 nan 0.000 0.447 249 I N 5.366 126.012 120.570 0.126 0.000 2.390 249 I HA 0.340 4.504 4.170 -0.010 0.000 0.283 249 I C 0.068 176.063 176.117 -0.203 0.000 1.016 249 I CA -0.263 60.967 61.300 -0.116 0.000 1.151 249 I CB 1.003 38.927 38.000 -0.127 0.000 1.293 249 I HN 0.848 nan 8.210 nan 0.000 0.458 250 Y N 2.919 123.068 120.300 -0.251 0.000 2.423 250 Y HA 0.454 4.997 4.550 -0.010 0.000 0.257 250 Y C -0.197 175.625 175.900 -0.130 0.000 1.087 250 Y CA -0.690 57.331 58.100 -0.131 0.000 1.258 250 Y CB 0.329 38.780 38.460 -0.016 0.000 1.237 250 Y HN 0.457 nan 8.280 nan 0.000 0.517 251 D N -1.202 118.840 120.400 -0.596 0.000 2.671 251 D HA 0.119 4.753 4.640 -0.010 0.000 0.273 251 D C 0.397 176.533 176.300 -0.274 0.000 1.264 251 D CA -0.674 53.197 54.000 -0.215 0.000 0.788 251 D CB 0.861 41.661 40.800 -0.000 0.000 1.324 251 D HN -0.002 nan 8.370 nan 0.000 0.424 252 M N 0.919 120.565 119.600 0.078 0.000 2.144 252 M HA -0.126 4.348 4.480 -0.010 0.000 0.260 252 M C 1.587 177.868 176.300 -0.031 0.000 1.067 252 M CA 1.869 57.222 55.300 0.088 0.000 1.095 252 M CB -0.931 31.751 32.600 0.136 0.000 1.365 252 M HN 0.602 nan 8.290 nan 0.000 0.406 253 N N -0.768 117.895 118.700 -0.062 0.000 2.043 253 N HA -0.179 4.555 4.740 -0.010 0.000 0.193 253 N C 1.610 177.051 175.510 -0.115 0.000 1.037 253 N CA 2.177 55.185 53.050 -0.070 0.000 0.851 253 N CB -0.135 38.327 38.487 -0.043 0.000 1.027 253 N HN 0.522 nan 8.380 nan 0.000 0.422 254 S N 0.362 115.899 115.700 -0.272 0.000 2.428 254 S HA -0.035 4.429 4.470 -0.010 0.000 0.230 254 S C 1.975 176.529 174.600 -0.078 0.000 1.014 254 S CA 0.172 58.266 58.200 -0.177 0.000 0.957 254 S CB -0.523 62.357 63.200 -0.533 0.000 0.784 254 S HN 0.281 nan 8.310 nan 0.000 0.499 255 L N 1.358 122.453 121.223 -0.214 0.000 1.965 255 L HA -0.195 4.138 4.340 -0.010 0.000 0.226 255 L C 2.547 179.393 176.870 -0.040 0.000 1.083 255 L CA 2.556 57.325 54.840 -0.118 0.000 0.790 255 L CB -1.145 40.872 42.059 -0.069 0.000 0.898 255 L HN 0.410 nan 8.230 nan 0.000 0.439 256 M N -1.314 118.262 119.600 -0.039 0.000 2.073 256 M HA -0.321 4.152 4.480 -0.010 0.000 0.258 256 M C 2.274 178.524 176.300 -0.082 0.000 1.070 256 M CA 2.063 57.339 55.300 -0.040 0.000 1.103 256 M CB -0.308 32.274 32.600 -0.029 0.000 1.321 256 M HN 0.284 nan 8.290 nan 0.000 0.405 257 M N -0.747 118.800 119.600 -0.087 0.000 2.108 257 M HA -0.196 4.278 4.480 -0.010 0.000 0.257 257 M C 2.180 178.190 176.300 -0.483 0.000 1.071 257 M CA 2.109 57.307 55.300 -0.171 0.000 1.093 257 M CB -1.488 31.124 32.600 0.020 0.000 1.345 257 M HN 0.512 nan 8.290 nan 0.000 0.403 258 G N -1.062 107.441 108.800 -0.495 0.000 2.510 258 G HA2 -0.120 3.834 3.960 -0.010 0.000 0.212 258 G HA3 -0.120 3.834 3.960 -0.010 0.000 0.212 258 G C 1.223 175.981 174.900 -0.237 0.000 1.151 258 G CA 0.054 44.735 45.100 -0.699 0.000 0.817 258 G HN 0.523 nan 8.290 nan 0.000 0.534 259 E N 0.208 120.399 120.200 -0.014 0.000 2.526 259 E HA -0.084 4.260 4.350 -0.010 0.000 0.205 259 E C 0.999 177.595 176.600 -0.007 0.000 1.104 259 E CA 0.589 57.070 56.400 0.136 0.000 0.899 259 E CB 0.043 29.791 29.700 0.080 0.000 0.838 259 E HN 0.394 nan 8.360 nan 0.000 0.564 260 D N -1.246 119.073 120.400 -0.135 0.000 2.448 260 D HA 0.066 4.700 4.640 -0.010 0.000 0.256 260 D C 0.787 176.971 176.300 -0.194 0.000 1.108 260 D CA 0.124 54.038 54.000 -0.144 0.000 0.848 260 D CB 0.523 41.237 40.800 -0.142 0.000 1.281 260 D HN 0.045 nan 8.370 nan 0.000 0.509 261 K N 0.228 120.451 120.400 -0.294 0.000 2.358 261 K HA 0.299 4.613 4.320 -0.010 0.000 0.200 261 K C 0.141 176.581 176.600 -0.267 0.000 1.030 261 K CA 0.123 56.241 56.287 -0.281 0.000 1.097 261 K CB 1.781 34.051 32.500 -0.383 0.000 0.862 261 K HN 0.005 nan 8.250 nan 0.000 0.534 262 I N 2.372 122.739 120.570 -0.339 0.000 2.498 262 I HA 0.102 4.266 4.170 -0.010 0.000 0.290 262 I C -0.535 175.267 176.117 -0.525 0.000 1.032 262 I CA -0.923 60.088 61.300 -0.481 0.000 1.073 262 I CB 1.781 39.321 38.000 -0.767 0.000 1.251 262 I HN -0.103 nan 8.210 nan 0.000 0.426 263 K N 6.628 126.790 120.400 -0.397 0.000 2.273 263 K HA 0.388 4.701 4.320 -0.010 0.000 0.287 263 K C -1.159 175.267 176.600 -0.291 0.000 1.089 263 K CA -0.034 56.095 56.287 -0.262 0.000 0.909 263 K CB 0.298 32.706 32.500 -0.152 0.000 1.123 263 K HN 0.336 nan 8.250 nan 0.000 0.473 264 F N 2.068 121.937 119.950 -0.134 0.000 2.408 264 F HA 0.217 4.738 4.527 -0.011 0.000 0.344 264 F C 1.315 176.962 175.800 -0.254 0.000 1.112 264 F CA -0.720 57.171 58.000 -0.182 0.000 1.096 264 F CB 1.715 40.511 39.000 -0.340 0.000 1.129 264 F HN 0.382 nan 8.300 nan 0.000 0.486 265 K N 2.181 122.577 120.400 -0.006 0.000 2.404 265 K HA 0.032 4.345 4.320 -0.010 0.000 0.194 265 K C 0.335 176.630 176.600 -0.508 0.000 1.023 265 K CA -0.007 56.095 56.287 -0.307 0.000 1.094 265 K CB -0.058 32.190 32.500 -0.420 0.000 0.841 265 K HN 0.555 nan 8.250 nan 0.000 0.523 266 H N -0.416 118.381 119.070 -0.455 0.000 2.889 266 H HA 0.374 4.924 4.556 -0.010 0.000 0.279 266 H C 0.942 176.186 175.328 -0.141 0.000 1.553 266 H CA -0.919 54.958 56.048 -0.286 0.000 1.593 266 H CB 0.226 29.858 29.762 -0.217 0.000 1.718 266 H HN -0.184 nan 8.280 nan 0.000 0.901 275 K N 1.858 122.246 120.400 -0.020 0.000 2.127 275 K HA 0.422 4.736 4.320 -0.010 0.000 0.240 275 K C 0.169 176.751 176.600 -0.029 0.000 1.024 275 K CA -0.655 55.619 56.287 -0.021 0.000 0.918 275 K CB -0.220 32.268 32.500 -0.019 0.000 1.108 275 K HN 0.787 nan 8.250 nan 0.000 0.485 276 E N 0.002 120.180 120.200 -0.037 0.000 2.343 276 E HA 0.095 4.439 4.350 -0.010 0.000 0.269 276 E C 0.787 177.345 176.600 -0.070 0.000 1.047 276 E CA -0.731 55.644 56.400 -0.042 0.000 0.874 276 E CB 0.941 30.621 29.700 -0.035 0.000 1.033 276 E HN 0.233 nan 8.360 nan 0.000 0.409 277 V N 2.285 122.170 119.914 -0.049 0.000 2.250 277 V HA -0.388 3.726 4.120 -0.010 0.000 0.253 277 V C 2.440 178.467 176.094 -0.111 0.000 1.065 277 V CA 2.467 64.742 62.300 -0.041 0.000 1.039 277 V CB -1.689 30.146 31.823 0.019 0.000 0.647 277 V HN 0.852 nan 8.190 nan 0.000 0.446 278 A N 0.573 123.279 122.820 -0.189 0.000 1.883 278 A HA -0.147 4.167 4.320 -0.010 0.000 0.217 278 A C 2.258 179.483 177.584 -0.599 0.000 1.186 278 A CA 2.298 54.109 52.037 -0.377 0.000 0.624 278 A CB -0.602 18.149 19.000 -0.415 0.000 0.822 278 A HN 0.503 nan 8.150 nan 0.000 0.444 279 I N -1.058 119.193 120.570 -0.531 0.000 2.179 279 I HA -0.213 3.951 4.170 -0.010 0.000 0.242 279 I C 2.644 178.667 176.117 -0.157 0.000 1.088 279 I CA 1.626 62.687 61.300 -0.399 0.000 1.357 279 I CB -0.951 36.916 38.000 -0.221 0.000 1.051 279 I HN 0.347 nan 8.210 nan 0.000 0.409 280 R N 0.606 121.040 120.500 -0.109 0.000 2.127 280 R HA -0.117 4.217 4.340 -0.010 0.000 0.238 280 R C 2.245 178.535 176.300 -0.017 0.000 1.134 280 R CA 1.262 57.341 56.100 -0.035 0.000 0.975 280 R CB -0.043 30.225 30.300 -0.053 0.000 0.865 280 R HN 0.364 nan 8.270 nan 0.000 0.447 281 I N -1.030 119.499 120.570 -0.068 0.000 2.480 281 I HA -0.195 3.969 4.170 -0.010 0.000 0.251 281 I C 1.827 177.893 176.117 -0.085 0.000 1.124 281 I CA 0.641 61.917 61.300 -0.041 0.000 1.444 281 I CB -0.277 37.737 38.000 0.024 0.000 1.098 281 I HN 0.117 nan 8.210 nan 0.000 0.428 282 F N 2.247 121.999 119.950 -0.331 0.000 2.134 282 F HA -0.248 4.273 4.527 -0.010 0.000 0.299 282 F C 2.650 178.321 175.800 -0.214 0.000 1.097 282 F CA 1.638 59.416 58.000 -0.371 0.000 1.264 282 F CB -0.285 38.413 39.000 -0.503 0.000 1.001 282 F HN 0.018 nan 8.300 nan 0.000 0.479 283 Q N 0.118 119.845 119.800 -0.121 0.000 2.135 283 Q HA -0.109 4.224 4.340 -0.010 0.000 0.204 283 Q C 2.476 178.267 176.000 -0.348 0.000 0.981 283 Q CA 1.599 57.322 55.803 -0.134 0.000 0.856 283 Q CB -1.321 27.435 28.738 0.030 0.000 0.902 283 Q HN 0.507 nan 8.270 nan 0.000 0.425 284 G N -0.910 107.539 108.800 -0.585 0.000 2.603 284 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.214 284 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.214 284 G C 1.687 176.362 174.900 -0.375 0.000 1.140 284 G CA 0.572 45.079 45.100 -0.988 0.000 0.800 284 G HN 0.493 nan 8.290 nan 0.000 0.533 285 C N 0.141 119.276 119.300 -0.275 0.000 2.440 285 C HA 0.005 4.459 4.460 -0.010 0.000 0.278 285 C C 2.715 177.592 174.990 -0.188 0.000 1.295 285 C CA 1.698 60.635 59.018 -0.136 0.000 1.738 285 C CB -0.716 27.034 27.740 0.016 0.000 1.987 285 C HN 0.561 nan 8.230 nan 0.000 0.492 286 Q N -0.713 118.893 119.800 -0.322 0.000 2.050 286 Q HA -0.218 4.115 4.340 -0.010 0.000 0.202 286 Q C 2.056 177.950 176.000 -0.176 0.000 0.980 286 Q CA 2.287 57.931 55.803 -0.265 0.000 0.840 286 Q CB -0.633 27.909 28.738 -0.328 0.000 0.898 286 Q HN 0.735 nan 8.270 nan 0.000 0.424 287 F N 0.613 120.400 119.950 -0.271 0.000 2.146 287 F HA -0.064 4.457 4.527 -0.009 0.000 0.298 287 F C 2.299 177.997 175.800 -0.171 0.000 1.096 287 F CA 1.148 59.021 58.000 -0.211 0.000 1.275 287 F CB -0.084 38.815 39.000 -0.169 0.000 1.008 287 F HN -0.008 nan 8.300 nan 0.000 0.480 288 R N 0.311 120.738 120.500 -0.121 0.000 2.096 288 R HA -0.109 4.225 4.340 -0.010 0.000 0.235 288 R C 2.418 178.555 176.300 -0.272 0.000 1.127 288 R CA 1.352 57.343 56.100 -0.180 0.000 0.968 288 R CB -0.880 29.403 30.300 -0.029 0.000 0.861 288 R HN 0.306 nan 8.270 nan 0.000 0.440 289 S N 0.169 115.728 115.700 -0.235 0.000 2.356 289 S HA -0.128 4.335 4.470 -0.010 0.000 0.223 289 S C 1.973 176.389 174.600 -0.307 0.000 1.032 289 S CA 1.488 59.550 58.200 -0.229 0.000 1.005 289 S CB -0.309 62.799 63.200 -0.152 0.000 0.867 289 S HN 0.394 nan 8.310 nan 0.000 0.449 290 V N 0.597 120.271 119.914 -0.400 0.000 2.626 290 V HA -0.092 4.022 4.120 -0.010 0.000 0.252 290 V C 1.918 177.761 176.094 -0.418 0.000 1.067 290 V CA 2.167 64.198 62.300 -0.449 0.000 1.081 290 V CB -0.645 30.782 31.823 -0.660 0.000 0.686 290 V HN 0.481 nan 8.190 nan 0.000 0.468 291 E N 0.673 120.562 120.200 -0.518 0.000 2.051 291 E HA -0.149 4.195 4.350 -0.010 0.000 0.192 291 E C 2.261 178.715 176.600 -0.242 0.000 0.991 291 E CA 1.507 57.657 56.400 -0.416 0.000 0.799 291 E CB -0.411 28.986 29.700 -0.504 0.000 0.748 291 E HN 0.748 nan 8.360 nan 0.000 0.449 292 A N 0.244 122.934 122.820 -0.216 0.000 2.015 292 A HA -0.110 4.204 4.320 -0.010 0.000 0.219 292 A C 2.324 179.838 177.584 -0.117 0.000 1.163 292 A CA 1.067 53.027 52.037 -0.129 0.000 0.646 292 A CB -0.432 18.480 19.000 -0.147 0.000 0.806 292 A HN 0.199 nan 8.150 nan 0.000 0.448 293 V N 0.027 119.833 119.914 -0.179 0.000 2.255 293 V HA -0.363 3.751 4.120 -0.010 0.000 0.247 293 V C 2.652 178.680 176.094 -0.109 0.000 1.051 293 V CA 2.382 64.588 62.300 -0.157 0.000 1.018 293 V CB -1.022 30.686 31.823 -0.192 0.000 0.641 293 V HN 0.653 nan 8.190 nan 0.000 0.445 294 Q N -0.271 119.454 119.800 -0.125 0.000 2.061 294 Q HA -0.265 4.069 4.340 -0.010 0.000 0.204 294 Q C 2.298 178.246 176.000 -0.086 0.000 0.984 294 Q CA 2.052 57.796 55.803 -0.098 0.000 0.846 294 Q CB -0.252 28.420 28.738 -0.111 0.000 0.902 294 Q HN 0.723 nan 8.270 nan 0.000 0.421 295 E N 0.505 120.656 120.200 -0.082 0.000 2.110 295 E HA -0.174 4.170 4.350 -0.010 0.000 0.193 295 E C 1.955 178.514 176.600 -0.069 0.000 0.988 295 E CA 0.942 57.282 56.400 -0.101 0.000 0.804 295 E CB -0.144 29.547 29.700 -0.015 0.000 0.745 295 E HN 0.364 nan 8.360 nan 0.000 0.458 296 I N 1.056 121.663 120.570 0.061 0.000 2.286 296 I HA -0.239 3.924 4.170 -0.010 0.000 0.248 296 I C 2.297 178.428 176.117 0.024 0.000 1.115 296 I CA 1.098 62.463 61.300 0.109 0.000 1.392 296 I CB -0.322 37.718 38.000 0.066 0.000 1.065 296 I HN 0.085 nan 8.210 nan 0.000 0.418 297 T N -0.221 114.316 114.554 -0.029 0.000 2.788 297 T HA -0.184 4.160 4.350 -0.010 0.000 0.268 297 T C 1.832 176.490 174.700 -0.070 0.000 1.044 297 T CA 1.209 63.282 62.100 -0.045 0.000 1.139 297 T CB -0.179 68.673 68.868 -0.027 0.000 0.867 297 T HN 0.380 nan 8.240 nan 0.000 0.454 298 E N -0.219 119.934 120.200 -0.079 0.000 2.047 298 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 298 E C 1.986 178.519 176.600 -0.112 0.000 0.987 298 E CA 0.943 57.284 56.400 -0.098 0.000 0.799 298 E CB -0.168 29.456 29.700 -0.127 0.000 0.752 298 E HN 0.589 nan 8.360 nan 0.000 0.449 299 Y N 1.092 121.223 120.300 -0.281 0.000 2.145 299 Y HA -0.252 4.293 4.550 -0.008 0.000 0.286 299 Y C 2.114 177.872 175.900 -0.237 0.000 1.145 299 Y CA 1.683 59.618 58.100 -0.275 0.000 1.148 299 Y CB -0.593 37.687 38.460 -0.299 0.000 0.981 299 Y HN 0.046 nan 8.280 nan 0.000 0.507 300 A N 0.869 123.532 122.820 -0.262 0.000 1.896 300 A HA -0.323 3.991 4.320 -0.010 0.000 0.220 300 A C 2.189 179.296 177.584 -0.795 0.000 1.206 300 A CA 2.404 54.019 52.037 -0.704 0.000 0.647 300 A CB -0.863 17.617 19.000 -0.866 0.000 0.828 300 A HN 0.543 nan 8.150 nan 0.000 0.455 301 K N -0.177 119.977 120.400 -0.410 0.000 2.589 301 K HA -0.093 4.221 4.320 -0.010 0.000 0.195 301 K C 1.561 178.122 176.600 -0.066 0.000 1.040 301 K CA 1.207 57.443 56.287 -0.085 0.000 0.950 301 K CB -0.164 32.331 32.500 -0.008 0.000 0.781 301 K HN 0.679 nan 8.250 nan 0.000 0.486 302 S N -0.368 115.213 115.700 -0.198 0.000 2.666 302 S HA 0.173 4.637 4.470 -0.010 0.000 0.239 302 S C 0.419 174.985 174.600 -0.057 0.000 1.031 302 S CA -0.592 57.550 58.200 -0.095 0.000 1.015 302 S CB 0.112 63.224 63.200 -0.147 0.000 0.981 302 S HN 0.062 nan 8.310 nan 0.000 0.547 303 I N 3.646 124.094 120.570 -0.203 0.000 2.581 303 I HA 0.227 4.391 4.170 -0.010 0.000 0.285 303 I C -2.343 173.831 176.117 0.095 0.000 1.129 303 I CA -1.904 59.353 61.300 -0.071 0.000 1.397 303 I CB 0.140 38.054 38.000 -0.142 0.000 1.399 303 I HN 0.071 nan 8.210 nan 0.000 0.537 304 P HA -0.013 nan 4.420 nan 0.000 0.262 304 P C 0.941 178.296 177.300 0.091 0.000 1.182 304 P CA 0.855 63.996 63.100 0.069 0.000 0.761 304 P CB 0.649 32.365 31.700 0.027 0.000 0.795 305 G N 2.541 111.389 108.800 0.080 0.000 2.317 305 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.227 305 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.227 305 G C 0.920 175.867 174.900 0.079 0.000 1.042 305 G CA 0.222 45.362 45.100 0.067 0.000 0.623 305 G HN 0.494 nan 8.290 nan 0.000 0.509 306 F N 2.457 122.405 119.950 -0.004 0.000 2.095 306 F HA -0.034 4.495 4.527 0.002 0.000 0.298 306 F C 2.738 178.535 175.800 -0.005 0.000 1.104 306 F CA 3.211 61.208 58.000 -0.005 0.000 1.232 306 F CB -0.178 38.814 39.000 -0.014 0.000 0.987 306 F HN 0.484 nan 8.300 nan 0.000 0.475 307 V N -1.554 118.429 119.914 0.114 0.000 3.305 307 V HA -0.099 4.015 4.120 -0.010 0.000 0.269 307 V C 1.060 177.117 176.094 -0.061 0.000 1.157 307 V CA 1.650 63.964 62.300 0.023 0.000 1.157 307 V CB -1.051 30.830 31.823 0.096 0.000 0.772 307 V HN 0.399 nan 8.190 nan 0.000 0.498 308 N N 0.464 119.123 118.700 -0.069 0.000 2.270 308 N HA 0.323 5.057 4.740 -0.010 0.000 0.198 308 N C 0.432 175.881 175.510 -0.102 0.000 1.117 308 N CA 0.023 53.033 53.050 -0.066 0.000 0.845 308 N CB 0.574 39.039 38.487 -0.035 0.000 0.980 308 N HN 0.458 nan 8.380 nan 0.000 0.486 309 L N 1.052 122.165 121.223 -0.182 0.000 2.464 309 L HA 0.073 4.406 4.340 -0.010 0.000 0.264 309 L C 0.712 177.480 176.870 -0.169 0.000 1.199 309 L CA -0.559 54.161 54.840 -0.200 0.000 0.818 309 L CB 0.382 42.233 42.059 -0.347 0.000 1.102 309 L HN 0.062 nan 8.230 nan 0.000 0.473 310 D N 1.111 121.437 120.400 -0.124 0.000 2.425 310 D HA -0.010 4.624 4.640 -0.010 0.000 0.247 310 D C 0.730 176.968 176.300 -0.103 0.000 1.147 310 D CA -0.160 53.787 54.000 -0.089 0.000 0.879 310 D CB 1.035 41.801 40.800 -0.057 0.000 1.179 310 D HN 0.390 nan 8.370 nan 0.000 0.456 311 L N 4.321 125.496 121.223 -0.079 0.000 2.127 311 L HA -0.161 4.172 4.340 -0.010 0.000 0.211 311 L C 1.834 178.678 176.870 -0.044 0.000 1.089 311 L CA 1.508 56.307 54.840 -0.069 0.000 0.757 311 L CB -0.790 41.246 42.059 -0.038 0.000 0.899 311 L HN 0.582 nan 8.230 nan 0.000 0.434 312 N N 0.114 118.795 118.700 -0.030 0.000 2.060 312 N HA -0.259 4.475 4.740 -0.010 0.000 0.195 312 N C 1.483 176.989 175.510 -0.007 0.000 1.028 312 N CA 2.137 55.181 53.050 -0.010 0.000 0.861 312 N CB -0.225 38.258 38.487 -0.006 0.000 1.029 312 N HN 0.457 nan 8.380 nan 0.000 0.428 313 D N 0.478 120.857 120.400 -0.034 0.000 2.149 313 D HA -0.061 4.573 4.640 -0.010 0.000 0.201 313 D C 1.996 178.274 176.300 -0.037 0.000 0.972 313 D CA 0.560 54.540 54.000 -0.033 0.000 0.835 313 D CB -0.223 40.540 40.800 -0.062 0.000 0.966 313 D HN 0.465 nan 8.370 nan 0.000 0.476 314 Q N 0.281 120.010 119.800 -0.119 0.000 2.152 314 Q HA -0.123 4.211 4.340 -0.010 0.000 0.206 314 Q C 2.281 178.335 176.000 0.089 0.000 0.985 314 Q CA 0.933 56.671 55.803 -0.108 0.000 0.863 314 Q CB -0.004 28.600 28.738 -0.223 0.000 0.904 314 Q HN 0.172 nan 8.270 nan 0.000 0.422 315 V N 0.352 120.299 119.914 0.056 0.000 2.358 315 V HA -0.219 3.895 4.120 -0.010 0.000 0.246 315 V C 2.138 178.298 176.094 0.110 0.000 1.047 315 V CA 2.063 64.412 62.300 0.081 0.000 1.035 315 V CB -0.643 31.211 31.823 0.052 0.000 0.658 315 V HN 0.418 nan 8.190 nan 0.000 0.452 316 T N 0.264 114.888 114.554 0.118 0.000 2.788 316 T HA -0.095 4.249 4.350 -0.010 0.000 0.268 316 T C 1.856 176.707 174.700 0.250 0.000 1.044 316 T CA 1.306 63.522 62.100 0.194 0.000 1.139 316 T CB -0.180 68.782 68.868 0.157 0.000 0.867 316 T HN 0.261 nan 8.240 nan 0.000 0.454 317 L N 0.095 121.431 121.223 0.189 0.000 2.044 317 L HA -0.026 4.308 4.340 -0.010 0.000 0.205 317 L C 2.367 179.363 176.870 0.210 0.000 1.075 317 L CA 0.670 55.633 54.840 0.204 0.000 0.747 317 L CB -0.517 41.681 42.059 0.231 0.000 0.903 317 L HN 0.230 nan 8.230 nan 0.000 0.435 318 L N 0.544 121.889 121.223 0.203 0.000 1.990 318 L HA -0.289 4.045 4.340 -0.010 0.000 0.213 318 L C 2.595 179.505 176.870 0.067 0.000 1.072 318 L CA 1.832 56.744 54.840 0.120 0.000 0.755 318 L CB -1.159 40.967 42.059 0.111 0.000 0.889 318 L HN 0.270 nan 8.230 nan 0.000 0.432 319 K N -1.551 118.889 120.400 0.066 0.000 2.113 319 K HA -0.253 4.061 4.320 -0.010 0.000 0.208 319 K C 2.146 178.703 176.600 -0.072 0.000 1.047 319 K CA 1.943 58.208 56.287 -0.036 0.000 0.928 319 K CB -0.240 32.219 32.500 -0.069 0.000 0.716 319 K HN 0.292 nan 8.250 nan 0.000 0.446 320 Y N -0.866 119.460 120.300 0.044 0.000 2.476 320 Y HA 0.146 4.690 4.550 -0.011 0.000 0.283 320 Y C 2.367 178.285 175.900 0.030 0.000 1.109 320 Y CA 0.898 59.026 58.100 0.048 0.000 1.246 320 Y CB 0.148 38.635 38.460 0.045 0.000 1.068 320 Y HN 0.196 nan 8.280 nan 0.000 0.552 321 G N -1.183 107.700 108.800 0.139 0.000 2.603 321 G HA2 -0.106 3.847 3.960 -0.010 0.000 0.214 321 G HA3 -0.106 3.847 3.960 -0.010 0.000 0.214 321 G C 1.751 176.646 174.900 -0.009 0.000 1.140 321 G CA 0.585 45.718 45.100 0.055 0.000 0.800 321 G HN 0.215 nan 8.290 nan 0.000 0.533 322 V N 0.770 120.657 119.914 -0.045 0.000 2.252 322 V HA -0.276 3.837 4.120 -0.010 0.000 0.249 322 V C 2.532 178.504 176.094 -0.204 0.000 1.056 322 V CA 2.548 64.753 62.300 -0.157 0.000 1.022 322 V CB -0.507 31.177 31.823 -0.232 0.000 0.641 322 V HN 0.551 nan 8.190 nan 0.000 0.445 323 H N -0.748 118.295 119.070 -0.045 0.000 2.428 323 H HA -0.057 4.492 4.556 -0.010 0.000 0.296 323 H C 2.298 177.615 175.328 -0.018 0.000 1.062 323 H CA 1.391 57.434 56.048 -0.009 0.000 1.350 323 H CB 0.095 29.870 29.762 0.021 0.000 1.403 323 H HN 0.521 nan 8.280 nan 0.000 0.533 324 E N 0.213 120.419 120.200 0.010 0.000 2.058 324 E HA -0.160 4.184 4.350 -0.010 0.000 0.194 324 E C 1.664 178.214 176.600 -0.084 0.000 0.997 324 E CA 1.049 57.382 56.400 -0.111 0.000 0.801 324 E CB 0.103 29.728 29.700 -0.125 0.000 0.746 324 E HN 0.356 nan 8.360 nan 0.000 0.450 325 I N 0.953 121.477 120.570 -0.077 0.000 2.163 325 I HA -0.236 3.928 4.170 -0.010 0.000 0.240 325 I C 2.427 178.484 176.117 -0.099 0.000 1.081 325 I CA 1.164 62.406 61.300 -0.097 0.000 1.353 325 I CB -1.038 36.902 38.000 -0.100 0.000 1.054 325 I HN 0.181 nan 8.210 nan 0.000 0.407 326 I N -0.019 120.492 120.570 -0.098 0.000 2.147 326 I HA -0.426 3.738 4.170 -0.010 0.000 0.245 326 I C 2.629 178.687 176.117 -0.099 0.000 1.059 326 I CA 2.012 63.242 61.300 -0.116 0.000 1.320 326 I CB -0.575 37.355 38.000 -0.118 0.000 1.021 326 I HN 0.153 nan 8.210 nan 0.000 0.415 327 Y N 0.746 120.917 120.300 -0.215 0.000 2.242 327 Y HA -0.261 4.283 4.550 -0.010 0.000 0.291 327 Y C 3.032 178.832 175.900 -0.166 0.000 1.137 327 Y CA 2.046 59.990 58.100 -0.259 0.000 1.181 327 Y CB -0.652 37.535 38.460 -0.455 0.000 0.989 327 Y HN 0.350 nan 8.280 nan 0.000 0.527 328 T N -2.631 111.931 114.554 0.012 0.000 2.985 328 T HA -0.151 4.193 4.350 -0.010 0.000 0.266 328 T C 1.836 176.546 174.700 0.016 0.000 1.076 328 T CA 1.102 63.206 62.100 0.007 0.000 1.135 328 T CB -0.289 68.577 68.868 -0.003 0.000 0.890 328 T HN 0.274 nan 8.240 nan 0.000 0.480 329 M N 0.237 119.797 119.600 -0.067 0.000 2.200 329 M HA 0.195 4.669 4.480 -0.010 0.000 0.265 329 M C 2.352 178.600 176.300 -0.086 0.000 1.066 329 M CA 1.120 56.350 55.300 -0.117 0.000 1.127 329 M CB -0.440 32.009 32.600 -0.251 0.000 1.379 329 M HN 0.238 nan 8.290 nan 0.000 0.420 330 L N 0.009 121.164 121.223 -0.114 0.000 2.127 330 L HA -0.222 4.112 4.340 -0.010 0.000 0.211 330 L C 2.699 179.522 176.870 -0.077 0.000 1.089 330 L CA 1.161 55.916 54.840 -0.142 0.000 0.757 330 L CB -0.552 41.351 42.059 -0.261 0.000 0.899 330 L HN 0.306 nan 8.230 nan 0.000 0.434 331 A N -1.065 121.770 122.820 0.026 0.000 1.933 331 A HA -0.203 4.111 4.320 -0.010 0.000 0.218 331 A C 2.426 180.066 177.584 0.095 0.000 1.175 331 A CA 1.974 54.069 52.037 0.097 0.000 0.628 331 A CB -0.513 18.630 19.000 0.237 0.000 0.814 331 A HN 0.432 nan 8.150 nan 0.000 0.444 332 S N 0.004 115.759 115.700 0.093 0.000 2.383 332 S HA -0.079 4.385 4.470 -0.010 0.000 0.229 332 S C 1.346 175.985 174.600 0.065 0.000 1.030 332 S CA 1.341 59.593 58.200 0.087 0.000 1.002 332 S CB -0.389 62.855 63.200 0.073 0.000 0.829 332 S HN 0.546 nan 8.310 nan 0.000 0.467 333 L N 0.349 121.590 121.223 0.030 0.000 2.645 333 L HA 0.322 4.656 4.340 -0.010 0.000 0.234 333 L C 0.134 177.040 176.870 0.060 0.000 1.165 333 L CA 0.166 55.031 54.840 0.042 0.000 0.944 333 L CB -0.547 41.515 42.059 0.006 0.000 1.149 333 L HN 0.243 nan 8.230 nan 0.000 0.446 334 M N 0.395 120.036 119.600 0.068 0.000 2.446 334 M HA 0.305 4.778 4.480 -0.010 0.000 0.294 334 M C -0.938 175.471 176.300 0.182 0.000 1.158 334 M CA -0.566 54.788 55.300 0.090 0.000 0.899 334 M CB 2.594 35.153 32.600 -0.068 0.000 1.687 334 M HN 0.066 nan 8.290 nan 0.000 0.455 335 N N 0.773 119.649 118.700 0.293 0.000 2.906 335 N HA 0.444 5.178 4.740 -0.010 0.000 0.327 335 N C -0.268 175.432 175.510 0.316 0.000 1.344 335 N CA -0.974 52.231 53.050 0.259 0.000 0.823 335 N CB 0.358 38.980 38.487 0.225 0.000 1.351 335 N HN 0.525 nan 8.380 nan 0.000 0.604 336 K N -1.593 118.940 120.400 0.221 0.000 2.504 336 K HA 0.103 4.416 4.320 -0.010 0.000 0.195 336 K C -0.236 176.434 176.600 0.118 0.000 1.036 336 K CA 0.875 57.268 56.287 0.177 0.000 0.984 336 K CB -0.065 32.495 32.500 0.099 0.000 0.788 336 K HN 0.359 nan 8.250 nan 0.000 0.488 337 D N 0.693 121.226 120.400 0.222 0.000 2.346 337 D HA 0.107 4.741 4.640 -0.010 0.000 0.206 337 D C 0.808 177.219 176.300 0.185 0.000 1.001 337 D CA 0.880 55.016 54.000 0.227 0.000 0.871 337 D CB 0.859 41.885 40.800 0.377 0.000 0.943 337 D HN 0.419 nan 8.370 nan 0.000 0.518 338 G N -0.465 108.521 108.800 0.311 0.000 2.343 338 G HA2 0.304 4.258 3.960 -0.010 0.000 0.289 338 G HA3 0.304 4.258 3.960 -0.010 0.000 0.289 338 G C -1.709 173.169 174.900 -0.036 0.000 1.295 338 G CA -0.438 44.669 45.100 0.012 0.000 0.869 338 G HN 0.013 nan 8.290 nan 0.000 0.522 339 V N -0.882 118.816 119.914 -0.361 0.000 2.588 339 V HA 0.693 4.807 4.120 -0.010 0.000 0.304 339 V C 0.507 176.514 176.094 -0.145 0.000 1.042 339 V CA -0.979 61.211 62.300 -0.183 0.000 0.877 339 V CB 1.531 33.262 31.823 -0.154 0.000 0.996 339 V HN 0.816 nan 8.190 nan 0.000 0.425 340 L N 5.279 126.563 121.223 0.103 0.000 2.462 340 L HA 0.440 4.774 4.340 -0.010 0.000 0.272 340 L C -0.146 176.790 176.870 0.111 0.000 1.166 340 L CA 0.286 55.237 54.840 0.185 0.000 0.880 340 L CB 0.646 42.824 42.059 0.199 0.000 1.142 340 L HN 0.786 nan 8.230 nan 0.000 0.473 341 I N -0.084 120.578 120.570 0.153 0.000 2.934 341 I HA 0.523 4.686 4.170 -0.010 0.000 0.306 341 I C 0.276 176.518 176.117 0.209 0.000 1.110 341 I CA -0.799 60.607 61.300 0.177 0.000 1.019 341 I CB 2.026 40.156 38.000 0.218 0.000 1.227 341 I HN 0.487 nan 8.210 nan 0.000 0.434 342 S N 2.670 118.511 115.700 0.235 0.000 3.886 342 S HA -0.145 4.319 4.470 -0.010 0.000 0.398 342 S C 0.302 174.966 174.600 0.106 0.000 0.931 342 S CA 1.025 59.339 58.200 0.191 0.000 1.217 342 S CB -1.355 61.908 63.200 0.105 0.000 0.874 342 S HN 1.040 nan 8.310 nan 0.000 0.521 343 E N -0.952 119.312 120.200 0.106 0.000 2.228 343 E HA -0.207 4.137 4.350 -0.010 0.000 0.213 343 E C 0.953 177.595 176.600 0.069 0.000 1.282 343 E CA 2.055 58.500 56.400 0.075 0.000 0.707 343 E CB -1.838 27.900 29.700 0.063 0.000 1.150 343 E HN 1.924 nan 8.360 nan 0.000 0.362 344 G N 0.201 109.055 108.800 0.089 0.000 2.179 344 G HA2 -0.400 3.554 3.960 -0.010 0.000 0.257 344 G HA3 -0.400 3.554 3.960 -0.010 0.000 0.257 344 G C 0.727 175.684 174.900 0.096 0.000 1.010 344 G CA 0.777 45.935 45.100 0.098 0.000 0.736 344 G HN 0.479 nan 8.290 nan 0.000 0.513 345 Q N -1.086 118.768 119.800 0.090 0.000 2.350 345 Q HA 0.356 4.690 4.340 -0.010 0.000 0.225 345 Q C 1.426 177.497 176.000 0.118 0.000 0.878 345 Q CA 0.559 56.402 55.803 0.066 0.000 0.935 345 Q CB 0.967 29.694 28.738 -0.018 0.000 1.099 345 Q HN 0.589 nan 8.270 nan 0.000 0.527 346 G N -0.163 108.743 108.800 0.176 0.000 2.498 346 G HA2 0.509 4.463 3.960 -0.010 0.000 0.312 346 G HA3 0.509 4.463 3.960 -0.010 0.000 0.312 346 G C -1.930 173.163 174.900 0.321 0.000 1.230 346 G CA -0.461 44.799 45.100 0.267 0.000 0.968 346 G HN 0.076 nan 8.290 nan 0.000 0.481 347 F N 1.679 121.724 119.950 0.158 0.000 2.427 347 F HA 0.680 5.201 4.527 -0.010 0.000 0.348 347 F C -0.031 175.866 175.800 0.161 0.000 1.125 347 F CA -1.111 56.972 58.000 0.138 0.000 0.989 347 F CB 1.857 40.915 39.000 0.097 0.000 1.165 347 F HN 0.342 nan 8.300 nan 0.000 0.442 348 M N 4.961 124.403 119.600 -0.263 0.000 2.336 348 M HA 0.360 4.833 4.480 -0.010 0.000 0.342 348 M C -0.503 175.646 176.300 -0.252 0.000 1.128 348 M CA -0.301 54.928 55.300 -0.119 0.000 1.016 348 M CB 1.603 34.254 32.600 0.085 0.000 1.665 348 M HN 0.579 nan 8.290 nan 0.000 0.445 349 T N 3.393 117.935 114.554 -0.020 0.000 2.832 349 T HA 0.174 4.518 4.350 -0.010 0.000 0.296 349 T C 0.995 175.729 174.700 0.055 0.000 0.968 349 T CA -0.204 61.911 62.100 0.025 0.000 1.107 349 T CB 0.934 69.909 68.868 0.178 0.000 0.916 349 T HN 0.804 nan 8.240 nan 0.000 0.517 350 R N 3.133 123.545 120.500 -0.147 0.000 2.096 350 R HA -0.128 4.206 4.340 -0.010 0.000 0.240 350 R C 1.787 177.969 176.300 -0.197 0.000 1.139 350 R CA 1.845 57.657 56.100 -0.480 0.000 0.952 350 R CB -0.065 29.646 30.300 -0.981 0.000 0.854 350 R HN 0.515 nan 8.270 nan 0.000 0.436 351 E N -0.128 120.036 120.200 -0.061 0.000 2.150 351 E HA -0.184 4.160 4.350 -0.010 0.000 0.193 351 E C 1.678 178.338 176.600 0.099 0.000 0.985 351 E CA 1.034 57.444 56.400 0.016 0.000 0.814 351 E CB -0.363 29.369 29.700 0.053 0.000 0.752 351 E HN 0.434 nan 8.360 nan 0.000 0.466 352 F N 1.073 121.037 119.950 0.024 0.000 2.206 352 F HA -0.049 4.471 4.527 -0.010 0.000 0.298 352 F C 2.000 177.835 175.800 0.059 0.000 1.090 352 F CA 0.794 58.826 58.000 0.053 0.000 1.323 352 F CB -0.203 38.839 39.000 0.069 0.000 1.028 352 F HN -0.095 nan 8.300 nan 0.000 0.492 353 L N 0.333 121.544 121.223 -0.019 0.000 2.083 353 L HA -0.199 4.135 4.340 -0.010 0.000 0.209 353 L C 2.415 179.247 176.870 -0.064 0.000 1.083 353 L CA 1.365 56.171 54.840 -0.057 0.000 0.752 353 L CB -0.651 41.495 42.059 0.144 0.000 0.899 353 L HN 0.020 nan 8.230 nan 0.000 0.433 354 K N -0.354 120.018 120.400 -0.047 0.000 2.442 354 K HA -0.109 4.205 4.320 -0.010 0.000 0.198 354 K C 2.181 178.752 176.600 -0.049 0.000 1.042 354 K CA 1.288 57.559 56.287 -0.026 0.000 0.958 354 K CB 0.002 32.484 32.500 -0.031 0.000 0.766 354 K HN 0.336 nan 8.250 nan 0.000 0.474 355 S N 0.221 115.848 115.700 -0.121 0.000 2.496 355 S HA 0.040 4.504 4.470 -0.010 0.000 0.224 355 S C 0.844 175.361 174.600 -0.139 0.000 0.996 355 S CA -0.252 57.876 58.200 -0.120 0.000 0.927 355 S CB -0.180 62.944 63.200 -0.126 0.000 0.774 355 S HN 0.046 nan 8.310 nan 0.000 0.524 356 L N 2.289 123.412 121.223 -0.166 0.000 2.472 356 L HA 0.394 4.728 4.340 -0.010 0.000 0.260 356 L C 0.826 177.698 176.870 0.002 0.000 1.209 356 L CA -1.088 53.692 54.840 -0.101 0.000 0.817 356 L CB 0.184 42.188 42.059 -0.091 0.000 1.106 356 L HN 0.225 nan 8.230 nan 0.000 0.479 357 R N 0.465 120.988 120.500 0.037 0.000 2.811 357 R HA 0.058 4.392 4.340 -0.010 0.000 0.265 357 R C 0.714 177.044 176.300 0.050 0.000 1.026 357 R CA -0.544 55.586 56.100 0.050 0.000 1.142 357 R CB -0.098 30.235 30.300 0.055 0.000 1.027 357 R HN 0.429 nan 8.270 nan 0.000 0.465 358 K N 0.701 121.100 120.400 -0.003 0.000 2.097 358 K HA -0.259 4.055 4.320 -0.010 0.000 0.223 358 K C -0.704 175.841 176.600 -0.092 0.000 1.049 358 K CA 2.256 58.518 56.287 -0.043 0.000 0.956 358 K CB -1.646 30.821 32.500 -0.055 0.000 0.746 358 K HN 0.616 nan 8.250 nan 0.000 0.461 359 P HA -0.077 nan 4.420 nan 0.000 0.217 359 P C 1.179 178.315 177.300 -0.274 0.000 1.154 359 P CA 1.293 64.178 63.100 -0.357 0.000 0.841 359 P CB 0.005 31.288 31.700 -0.695 0.000 0.788 360 F N 0.307 120.210 119.950 -0.078 0.000 2.367 360 F HA 0.138 4.659 4.527 -0.011 0.000 0.298 360 F C 2.279 178.156 175.800 0.128 0.000 1.094 360 F CA 0.871 58.837 58.000 -0.057 0.000 1.409 360 F CB -0.581 38.342 39.000 -0.129 0.000 1.064 360 F HN -0.050 nan 8.300 nan 0.000 0.528 361 G N -1.153 107.790 108.800 0.238 0.000 3.440 361 G HA2 0.013 3.967 3.960 -0.010 0.000 0.263 361 G HA3 0.013 3.967 3.960 -0.010 0.000 0.263 361 G C 0.330 175.323 174.900 0.156 0.000 1.236 361 G CA -0.005 45.204 45.100 0.183 0.000 0.927 361 G HN 0.163 nan 8.290 nan 0.000 0.530 362 D N -0.391 120.127 120.400 0.197 0.000 2.527 362 D HA 0.054 4.688 4.640 -0.010 0.000 0.224 362 D C 1.405 177.837 176.300 0.220 0.000 1.217 362 D CA -0.447 53.644 54.000 0.151 0.000 0.819 362 D CB 0.357 41.204 40.800 0.080 0.000 1.061 362 D HN 0.378 nan 8.370 nan 0.000 0.515 363 F N 0.599 120.624 119.950 0.125 0.000 2.270 363 F HA 0.079 4.600 4.527 -0.011 0.000 0.295 363 F C 1.675 177.598 175.800 0.205 0.000 1.087 363 F CA 0.808 58.914 58.000 0.177 0.000 1.365 363 F CB -0.217 38.928 39.000 0.240 0.000 1.056 363 F HN -0.225 nan 8.300 nan 0.000 0.506 364 M N 0.393 119.578 119.600 -0.692 0.000 2.447 364 M HA -0.010 4.464 4.480 -0.010 0.000 0.264 364 M C 1.859 178.170 176.300 0.017 0.000 1.095 364 M CA 0.739 55.734 55.300 -0.508 0.000 1.125 364 M CB -1.039 31.383 32.600 -0.297 0.000 1.389 364 M HN 0.192 nan 8.290 nan 0.000 0.459 365 E N 0.879 121.136 120.200 0.096 0.000 2.085 365 E HA -0.135 4.209 4.350 -0.010 0.000 0.194 365 E C -0.681 176.032 176.600 0.188 0.000 0.994 365 E CA 1.493 57.994 56.400 0.169 0.000 0.801 365 E CB -1.466 28.290 29.700 0.093 0.000 0.743 365 E HN 0.294 nan 8.360 nan 0.000 0.453 366 P HA -0.093 nan 4.420 nan 0.000 0.221 366 P C 0.915 178.348 177.300 0.221 0.000 1.150 366 P CA 1.518 64.728 63.100 0.183 0.000 0.800 366 P CB -0.020 31.793 31.700 0.187 0.000 0.787 367 K N -1.529 118.924 120.400 0.088 0.000 2.116 367 K HA 0.006 4.320 4.320 -0.010 0.000 0.203 367 K C 1.862 178.491 176.600 0.047 0.000 1.052 367 K CA 1.062 57.327 56.287 -0.037 0.000 0.952 367 K CB -0.782 31.421 32.500 -0.495 0.000 0.729 367 K HN 0.104 nan 8.250 nan 0.000 0.446 368 F N 2.729 122.691 119.950 0.020 0.000 2.171 368 F HA -0.110 4.412 4.527 -0.010 0.000 0.300 368 F C 2.347 178.205 175.800 0.096 0.000 1.090 368 F CA 1.317 59.346 58.000 0.048 0.000 1.293 368 F CB -0.258 38.750 39.000 0.012 0.000 1.013 368 F HN 0.077 nan 8.300 nan 0.000 0.486 369 E N -0.531 119.856 120.200 0.313 0.000 2.058 369 E HA -0.279 4.065 4.350 -0.010 0.000 0.194 369 E C 2.097 178.846 176.600 0.249 0.000 0.997 369 E CA 1.715 58.256 56.400 0.235 0.000 0.801 369 E CB -0.454 29.368 29.700 0.203 0.000 0.746 369 E HN 0.456 nan 8.360 nan 0.000 0.450 370 F N 1.204 121.236 119.950 0.137 0.000 2.113 370 F HA -0.091 4.430 4.527 -0.010 0.000 0.297 370 F C 2.216 178.108 175.800 0.154 0.000 1.103 370 F CA 1.292 59.373 58.000 0.135 0.000 1.248 370 F CB -0.319 38.769 39.000 0.146 0.000 0.999 370 F HN -0.060 nan 8.300 nan 0.000 0.475 371 A N 0.224 123.127 122.820 0.139 0.000 1.917 371 A HA -0.202 4.111 4.320 -0.010 0.000 0.219 371 A C 2.330 179.926 177.584 0.020 0.000 1.182 371 A CA 2.239 54.304 52.037 0.046 0.000 0.633 371 A CB -1.520 17.528 19.000 0.081 0.000 0.819 371 A HN 0.326 nan 8.150 nan 0.000 0.448 372 V N 0.281 120.234 119.914 0.065 0.000 2.343 372 V HA -0.241 3.873 4.120 -0.010 0.000 0.247 372 V C 2.546 178.630 176.094 -0.016 0.000 1.051 372 V CA 2.278 64.608 62.300 0.050 0.000 1.036 372 V CB -0.526 31.351 31.823 0.091 0.000 0.654 372 V HN 0.473 nan 8.190 nan 0.000 0.451 373 K N -0.837 119.535 120.400 -0.047 0.000 2.097 373 K HA -0.097 4.216 4.320 -0.010 0.000 0.205 373 K C 1.972 178.487 176.600 -0.141 0.000 1.050 373 K CA 1.363 57.602 56.287 -0.079 0.000 0.938 373 K CB -0.771 31.696 32.500 -0.054 0.000 0.718 373 K HN 0.458 nan 8.250 nan 0.000 0.442 374 F N 3.066 122.753 119.950 -0.437 0.000 2.128 374 F HA -0.083 4.438 4.527 -0.010 0.000 0.295 374 F C 1.565 177.212 175.800 -0.256 0.000 1.100 374 F CA 1.159 58.884 58.000 -0.459 0.000 1.260 374 F CB -0.314 38.236 39.000 -0.750 0.000 1.009 374 F HN 0.041 nan 8.300 nan 0.000 0.476 375 N N 0.664 119.281 118.700 -0.138 0.000 2.519 375 N HA -0.112 4.622 4.740 -0.010 0.000 0.186 375 N C 1.748 177.145 175.510 -0.187 0.000 1.062 375 N CA 0.979 53.937 53.050 -0.153 0.000 0.910 375 N CB -0.562 37.912 38.487 -0.022 0.000 0.958 375 N HN 0.387 nan 8.380 nan 0.000 0.445 376 A N 0.446 123.152 122.820 -0.189 0.000 2.119 376 A HA 0.047 4.361 4.320 -0.010 0.000 0.217 376 A C 1.983 179.444 177.584 -0.205 0.000 1.153 376 A CA 0.354 52.299 52.037 -0.153 0.000 0.692 376 A CB -0.388 18.545 19.000 -0.110 0.000 0.799 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N 0.164 121.188 121.223 -0.333 0.000 2.622 377 L HA -0.047 4.287 4.340 -0.010 0.000 0.233 377 L C 0.073 176.747 176.870 -0.327 0.000 1.156 377 L CA 0.150 54.766 54.840 -0.375 0.000 0.866 377 L CB -0.737 40.994 42.059 -0.547 0.000 0.980 377 L HN 0.442 nan 8.230 nan 0.000 0.448 378 E N 0.587 120.645 120.200 -0.237 0.000 2.165 378 E HA -0.237 4.107 4.350 -0.010 0.000 0.203 378 E C -0.148 176.395 176.600 -0.094 0.000 1.335 378 E CA 0.553 56.877 56.400 -0.127 0.000 0.708 378 E CB -1.950 27.726 29.700 -0.040 0.000 1.105 378 E HN 0.521 nan 8.360 nan 0.000 0.346 379 L N 1.258 122.357 121.223 -0.206 0.000 2.418 379 L HA 0.228 4.562 4.340 -0.010 0.000 0.265 379 L C 1.019 177.886 176.870 -0.004 0.000 1.143 379 L CA -0.147 54.614 54.840 -0.131 0.000 0.809 379 L CB 0.502 42.394 42.059 -0.279 0.000 1.124 379 L HN 0.200 nan 8.230 nan 0.000 0.456 380 D N -1.460 118.972 120.400 0.053 0.000 2.553 380 D HA 0.154 4.788 4.640 -0.010 0.000 0.249 380 D C 0.305 176.613 176.300 0.013 0.000 1.062 380 D CA -0.658 53.361 54.000 0.031 0.000 1.085 380 D CB 0.711 41.516 40.800 0.008 0.000 1.350 380 D HN 0.379 nan 8.370 nan 0.000 0.575 381 D N -0.099 120.326 120.400 0.041 0.000 2.170 381 D HA -0.199 4.435 4.640 -0.010 0.000 0.193 381 D C 1.695 177.925 176.300 -0.117 0.000 1.004 381 D CA 1.608 55.611 54.000 0.004 0.000 0.860 381 D CB -0.126 40.856 40.800 0.303 0.000 0.931 381 D HN 0.331 nan 8.370 nan 0.000 0.448 382 S N 0.727 116.346 115.700 -0.136 0.000 2.383 382 S HA -0.144 4.320 4.470 -0.010 0.000 0.229 382 S C 1.430 176.003 174.600 -0.044 0.000 1.030 382 S CA 1.060 59.164 58.200 -0.160 0.000 1.002 382 S CB -0.089 62.961 63.200 -0.250 0.000 0.829 382 S HN 0.267 nan 8.310 nan 0.000 0.467 383 D N 1.078 121.474 120.400 -0.006 0.000 2.194 383 D HA 0.057 4.691 4.640 -0.010 0.000 0.204 383 D C 1.882 178.225 176.300 0.072 0.000 0.964 383 D CA 0.587 54.619 54.000 0.054 0.000 0.846 383 D CB -0.220 40.623 40.800 0.070 0.000 0.962 383 D HN 0.331 nan 8.370 nan 0.000 0.490 384 L N 0.909 122.135 121.223 0.006 0.000 2.109 384 L HA -0.043 4.290 4.340 -0.010 0.000 0.207 384 L C 2.588 179.468 176.870 0.016 0.000 1.086 384 L CA 0.782 55.663 54.840 0.069 0.000 0.760 384 L CB -0.360 41.726 42.059 0.046 0.000 0.910 384 L HN -0.046 nan 8.230 nan 0.000 0.437 385 A N 0.599 123.254 122.820 -0.275 0.000 1.940 385 A HA -0.192 4.122 4.320 -0.010 0.000 0.219 385 A C 2.145 179.866 177.584 0.227 0.000 1.176 385 A CA 1.703 53.682 52.037 -0.097 0.000 0.631 385 A CB -0.633 18.287 19.000 -0.133 0.000 0.814 385 A HN 0.422 nan 8.150 nan 0.000 0.446 386 I N -2.657 118.031 120.570 0.197 0.000 2.333 386 I HA -0.092 4.072 4.170 -0.010 0.000 0.246 386 I C 2.258 178.555 176.117 0.301 0.000 1.106 386 I CA 0.805 62.251 61.300 0.244 0.000 1.411 386 I CB -0.511 37.612 38.000 0.206 0.000 1.082 386 I HN 0.274 nan 8.210 nan 0.000 0.420 387 F N 2.261 122.293 119.950 0.136 0.000 2.085 387 F HA -0.299 4.223 4.527 -0.009 0.000 0.299 387 F C 2.273 178.156 175.800 0.138 0.000 1.096 387 F CA 1.665 59.748 58.000 0.138 0.000 1.227 387 F CB -0.499 38.591 39.000 0.151 0.000 0.983 387 F HN -0.071 nan 8.300 nan 0.000 0.482 388 I N -0.407 120.266 120.570 0.172 0.000 2.252 388 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 388 I C 2.583 178.776 176.117 0.127 0.000 1.102 388 I CA 1.258 62.594 61.300 0.059 0.000 1.385 388 I CB -0.778 37.291 38.000 0.114 0.000 1.064 388 I HN 0.174 nan 8.210 nan 0.000 0.414 389 A N 0.020 123.000 122.820 0.267 0.000 2.019 389 A HA -0.127 4.186 4.320 -0.010 0.000 0.219 389 A C 2.410 180.053 177.584 0.099 0.000 1.164 389 A CA 1.453 53.608 52.037 0.195 0.000 0.644 389 A CB -0.804 18.305 19.000 0.182 0.000 0.805 389 A HN 0.247 nan 8.150 nan 0.000 0.449 390 V N -0.002 119.956 119.914 0.074 0.000 2.244 390 V HA -0.268 3.846 4.120 -0.010 0.000 0.244 390 V C 2.364 178.429 176.094 -0.049 0.000 1.042 390 V CA 1.992 64.312 62.300 0.033 0.000 1.006 390 V CB -0.679 31.185 31.823 0.068 0.000 0.641 390 V HN 0.590 nan 8.190 nan 0.000 0.446 391 I N -0.321 120.131 120.570 -0.196 0.000 2.065 391 I HA -0.372 3.791 4.170 -0.010 0.000 0.236 391 I C 2.300 178.379 176.117 -0.062 0.000 1.028 391 I CA 2.310 63.486 61.300 -0.206 0.000 1.299 391 I CB -0.371 37.435 38.000 -0.324 0.000 1.015 391 I HN 0.225 nan 8.210 nan 0.000 0.396 392 I N -0.068 120.493 120.570 -0.014 0.000 2.145 392 I HA -0.288 3.876 4.170 -0.010 0.000 0.244 392 I C 1.229 177.404 176.117 0.097 0.000 1.075 392 I CA 1.337 62.667 61.300 0.050 0.000 1.332 392 I CB -0.222 37.808 38.000 0.050 0.000 1.033 392 I HN 0.153 nan 8.210 nan 0.000 0.410 393 L N 1.117 122.397 121.223 0.096 0.000 2.533 393 L HA 0.102 4.436 4.340 -0.010 0.000 0.239 393 L C 0.143 177.055 176.870 0.070 0.000 1.376 393 L CA 0.289 55.202 54.840 0.121 0.000 1.240 393 L CB -0.377 41.761 42.059 0.131 0.000 1.487 393 L HN -0.011 nan 8.230 nan 0.000 0.419 394 S N -0.065 115.665 115.700 0.051 0.000 2.520 394 S HA 0.309 4.772 4.470 -0.010 0.000 0.324 394 S C 1.280 175.882 174.600 0.003 0.000 1.069 394 S CA -0.519 57.691 58.200 0.017 0.000 1.121 394 S CB 1.515 64.714 63.200 -0.002 0.000 0.971 394 S HN 0.604 nan 8.310 nan 0.000 0.463 395 G N 2.016 110.818 108.800 0.002 0.000 2.559 395 G HA2 -0.129 3.825 3.960 -0.010 0.000 0.216 395 G HA3 -0.129 3.825 3.960 -0.010 0.000 0.216 395 G C 0.456 175.338 174.900 -0.031 0.000 1.126 395 G CA 0.370 45.464 45.100 -0.009 0.000 0.778 395 G HN 0.669 nan 8.290 nan 0.000 0.543 396 D N -0.166 120.209 120.400 -0.041 0.000 2.378 396 D HA 0.071 4.705 4.640 -0.010 0.000 0.227 396 D C 1.129 177.358 176.300 -0.118 0.000 1.012 396 D CA 0.062 54.024 54.000 -0.063 0.000 0.905 396 D CB 0.141 40.907 40.800 -0.057 0.000 0.895 396 D HN 0.044 nan 8.370 nan 0.000 0.532 397 R N 1.608 122.023 120.500 -0.142 0.000 2.449 397 R HA 0.199 4.533 4.340 -0.010 0.000 0.296 397 R C -2.286 173.842 176.300 -0.287 0.000 1.047 397 R CA -1.600 54.325 56.100 -0.293 0.000 1.018 397 R CB 0.006 30.160 30.300 -0.243 0.000 0.962 397 R HN -0.021 nan 8.270 nan 0.000 0.428 398 P HA 0.038 nan 4.420 nan 0.000 0.258 398 P C 0.310 177.549 177.300 -0.101 0.000 1.187 398 P CA 0.816 63.790 63.100 -0.209 0.000 0.767 398 P CB 0.532 32.142 31.700 -0.151 0.000 0.770 399 G N 2.275 111.057 108.800 -0.029 0.000 2.154 399 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.186 399 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.186 399 G C -0.198 174.708 174.900 0.010 0.000 1.000 399 G CA -0.637 44.476 45.100 0.022 0.000 0.664 399 G HN 0.449 nan 8.290 nan 0.000 0.513 400 L N 0.917 122.130 121.223 -0.017 0.000 2.331 400 L HA 0.356 4.689 4.340 -0.010 0.000 0.278 400 L C 1.626 178.489 176.870 -0.011 0.000 1.106 400 L CA -1.029 53.802 54.840 -0.014 0.000 0.824 400 L CB 0.919 42.962 42.059 -0.026 0.000 1.142 400 L HN -0.013 nan 8.230 nan 0.000 0.443 401 L N 2.459 123.676 121.223 -0.009 0.000 2.168 401 L HA 0.073 4.407 4.340 -0.010 0.000 0.203 401 L C 0.956 177.818 176.870 -0.014 0.000 1.078 401 L CA 1.184 56.019 54.840 -0.009 0.000 0.780 401 L CB -0.653 41.402 42.059 -0.007 0.000 0.939 401 L HN 0.674 nan 8.230 nan 0.000 0.451 402 N N 0.057 118.745 118.700 -0.020 0.000 2.623 402 N HA 0.155 4.889 4.740 -0.010 0.000 0.256 402 N C 0.648 176.145 175.510 -0.022 0.000 1.045 402 N CA 0.006 53.044 53.050 -0.020 0.000 0.863 402 N CB 1.866 40.339 38.487 -0.023 0.000 1.182 402 N HN -0.041 nan 8.380 nan 0.000 0.523 403 V N 1.606 121.510 119.914 -0.016 0.000 3.235 403 V HA 0.105 4.219 4.120 -0.010 0.000 0.259 403 V C 2.084 178.174 176.094 -0.008 0.000 1.133 403 V CA 0.849 63.141 62.300 -0.014 0.000 1.128 403 V CB -0.346 31.469 31.823 -0.013 0.000 0.757 403 V HN 0.502 nan 8.190 nan 0.000 0.469 404 K N 1.559 121.955 120.400 -0.007 0.000 2.001 404 K HA 0.007 4.321 4.320 -0.010 0.000 0.208 404 K C -0.084 176.516 176.600 -0.000 0.000 1.048 404 K CA 1.877 58.163 56.287 -0.002 0.000 0.932 404 K CB -0.970 31.529 32.500 -0.002 0.000 0.715 404 K HN 0.528 nan 8.250 nan 0.000 0.437 405 P HA -0.127 nan 4.420 nan 0.000 0.222 405 P C 1.127 178.427 177.300 0.000 0.000 1.147 405 P CA 1.192 64.289 63.100 -0.006 0.000 0.790 405 P CB -0.018 31.671 31.700 -0.019 0.000 0.780 406 I N 0.651 121.220 120.570 -0.002 0.000 2.113 406 I HA -0.226 3.938 4.170 -0.010 0.000 0.238 406 I C 2.491 178.625 176.117 0.029 0.000 1.070 406 I CA 1.622 62.930 61.300 0.013 0.000 1.332 406 I CB -0.931 37.074 38.000 0.008 0.000 1.044 406 I HN -0.091 nan 8.210 nan 0.000 0.402 407 E N 0.670 120.883 120.200 0.022 0.000 2.171 407 E HA -0.254 4.090 4.350 -0.010 0.000 0.197 407 E C 1.655 178.276 176.600 0.035 0.000 0.997 407 E CA 1.402 57.818 56.400 0.028 0.000 0.810 407 E CB -0.126 29.586 29.700 0.020 0.000 0.738 407 E HN 0.488 nan 8.360 nan 0.000 0.467 408 D N 0.421 120.839 120.400 0.030 0.000 2.091 408 D HA -0.096 4.538 4.640 -0.010 0.000 0.199 408 D C 2.049 178.376 176.300 0.044 0.000 0.980 408 D CA 0.812 54.832 54.000 0.033 0.000 0.831 408 D CB -0.130 40.684 40.800 0.023 0.000 0.987 408 D HN 0.191 nan 8.370 nan 0.000 0.460 409 I N 0.913 121.513 120.570 0.049 0.000 2.226 409 I HA -0.267 3.897 4.170 -0.010 0.000 0.245 409 I C 2.655 178.818 176.117 0.076 0.000 1.100 409 I CA 1.012 62.351 61.300 0.065 0.000 1.374 409 I CB -0.269 37.778 38.000 0.078 0.000 1.057 409 I HN 0.038 nan 8.210 nan 0.000 0.413 410 Q N 0.841 120.685 119.800 0.074 0.000 2.050 410 Q HA -0.243 4.091 4.340 -0.010 0.000 0.202 410 Q C 1.785 177.839 176.000 0.090 0.000 0.980 410 Q CA 1.855 57.707 55.803 0.082 0.000 0.840 410 Q CB 0.018 28.798 28.738 0.070 0.000 0.898 410 Q HN 0.451 nan 8.270 nan 0.000 0.424 411 D N 0.308 120.755 120.400 0.078 0.000 2.133 411 D HA -0.198 4.436 4.640 -0.010 0.000 0.195 411 D C 1.555 177.907 176.300 0.087 0.000 0.997 411 D CA 0.933 54.984 54.000 0.084 0.000 0.840 411 D CB -0.504 40.334 40.800 0.063 0.000 0.947 411 D HN 0.320 nan 8.370 nan 0.000 0.452 412 N N 0.216 118.962 118.700 0.076 0.000 2.188 412 N HA -0.074 4.660 4.740 -0.010 0.000 0.184 412 N C 2.037 177.601 175.510 0.089 0.000 1.018 412 N CA 0.444 53.537 53.050 0.071 0.000 0.858 412 N CB 0.031 38.555 38.487 0.062 0.000 0.989 412 N HN 0.193 nan 8.380 nan 0.000 0.426 413 L N 0.750 122.037 121.223 0.107 0.000 2.056 413 L HA -0.120 4.214 4.340 -0.010 0.000 0.207 413 L C 2.348 179.319 176.870 0.168 0.000 1.078 413 L CA 0.645 55.564 54.840 0.131 0.000 0.749 413 L CB -0.350 41.788 42.059 0.132 0.000 0.901 413 L HN 0.152 nan 8.230 nan 0.000 0.433 414 L N -0.715 120.619 121.223 0.185 0.000 2.083 414 L HA -0.246 4.088 4.340 -0.010 0.000 0.209 414 L C 2.655 179.646 176.870 0.202 0.000 1.083 414 L CA 1.249 56.260 54.840 0.285 0.000 0.752 414 L CB -0.347 41.892 42.059 0.299 0.000 0.899 414 L HN 0.293 nan 8.230 nan 0.000 0.433 415 Q N -0.602 119.261 119.800 0.104 0.000 1.993 415 Q HA -0.214 4.120 4.340 -0.010 0.000 0.202 415 Q C 2.440 178.449 176.000 0.015 0.000 0.984 415 Q CA 1.850 57.665 55.803 0.020 0.000 0.837 415 Q CB -0.358 28.394 28.738 0.023 0.000 0.902 415 Q HN 0.547 nan 8.270 nan 0.000 0.423 416 A N 0.409 123.266 122.820 0.061 0.000 1.997 416 A HA -0.231 4.083 4.320 -0.010 0.000 0.221 416 A C 1.956 179.585 177.584 0.076 0.000 1.172 416 A CA 1.583 53.661 52.037 0.067 0.000 0.645 416 A CB -0.597 18.460 19.000 0.096 0.000 0.813 416 A HN 0.399 nan 8.150 nan 0.000 0.454 417 L N -0.685 120.613 121.223 0.124 0.000 2.102 417 L HA 0.062 4.396 4.340 -0.010 0.000 0.202 417 L C 2.177 179.096 176.870 0.081 0.000 1.076 417 L CA 2.358 57.315 54.840 0.194 0.000 0.761 417 L CB -0.672 41.616 42.059 0.381 0.000 0.921 417 L HN 0.535 nan 8.230 nan 0.000 0.444 418 E N -0.379 119.713 120.200 -0.180 0.000 2.049 418 E HA -0.272 4.071 4.350 -0.010 0.000 0.198 418 E C 2.248 178.717 176.600 -0.218 0.000 1.007 418 E CA 1.991 58.058 56.400 -0.555 0.000 0.809 418 E CB -0.341 28.869 29.700 -0.818 0.000 0.749 418 E HN 0.478 nan 8.360 nan 0.000 0.450 419 L N 0.731 121.877 121.223 -0.128 0.000 1.989 419 L HA -0.264 4.070 4.340 -0.010 0.000 0.211 419 L C 2.688 179.541 176.870 -0.028 0.000 1.071 419 L CA 2.273 57.073 54.840 -0.067 0.000 0.749 419 L CB -0.824 41.212 42.059 -0.038 0.000 0.890 419 L HN 0.352 nan 8.230 nan 0.000 0.431 420 Q N 0.197 119.999 119.800 0.003 0.000 2.077 420 Q HA -0.235 4.098 4.340 -0.010 0.000 0.206 420 Q C 2.111 178.142 176.000 0.051 0.000 0.989 420 Q CA 2.140 57.959 55.803 0.026 0.000 0.853 420 Q CB -0.527 28.245 28.738 0.057 0.000 0.907 420 Q HN 0.602 nan 8.270 nan 0.000 0.418 421 L N -0.471 120.799 121.223 0.078 0.000 2.156 421 L HA -0.084 4.249 4.340 -0.010 0.000 0.208 421 L C 2.425 179.359 176.870 0.106 0.000 1.095 421 L CA 1.063 55.995 54.840 0.154 0.000 0.770 421 L CB -0.374 41.764 42.059 0.132 0.000 0.914 421 L HN 0.143 nan 8.230 nan 0.000 0.439 422 K N 0.591 121.005 120.400 0.022 0.000 2.009 422 K HA -0.163 4.151 4.320 -0.010 0.000 0.210 422 K C 2.063 178.662 176.600 -0.002 0.000 1.049 422 K CA 1.536 57.823 56.287 0.001 0.000 0.929 422 K CB -0.214 32.266 32.500 -0.034 0.000 0.714 422 K HN 0.154 nan 8.250 nan 0.000 0.440 423 L N 0.220 121.432 121.223 -0.017 0.000 2.005 423 L HA -0.178 4.156 4.340 -0.010 0.000 0.207 423 L C 2.125 178.951 176.870 -0.073 0.000 1.072 423 L CA 1.246 56.062 54.840 -0.040 0.000 0.744 423 L CB -0.525 41.508 42.059 -0.042 0.000 0.895 423 L HN 0.237 nan 8.230 nan 0.000 0.433 424 N N -1.335 117.302 118.700 -0.105 0.000 2.459 424 N HA -0.096 4.638 4.740 -0.010 0.000 0.181 424 N C 0.158 175.385 175.510 -0.473 0.000 1.046 424 N CA 0.755 53.634 53.050 -0.285 0.000 0.904 424 N CB 0.217 38.495 38.487 -0.348 0.000 0.964 424 N HN 0.287 nan 8.380 nan 0.000 0.444 425 H N -1.182 117.863 119.070 -0.041 0.000 2.488 425 H HA 0.206 4.755 4.556 -0.011 0.000 0.237 425 H C -1.773 173.535 175.328 -0.033 0.000 1.395 425 H CA -1.195 54.828 56.048 -0.041 0.000 1.491 425 H CB 1.577 31.311 29.762 -0.046 0.000 1.567 425 H HN 0.196 nan 8.280 nan 0.000 0.508 426 P HA -0.117 nan 4.420 nan 0.000 0.218 426 P C 1.371 178.687 177.300 0.027 0.000 1.149 426 P CA 0.843 63.955 63.100 0.019 0.000 0.817 426 P CB 0.778 32.475 31.700 -0.005 0.000 0.785 427 E N -0.076 120.146 120.200 0.037 0.000 2.118 427 E HA -0.071 4.273 4.350 -0.010 0.000 0.195 427 E C 0.708 177.316 176.600 0.014 0.000 0.992 427 E CA 0.895 57.310 56.400 0.024 0.000 0.804 427 E CB -0.305 29.414 29.700 0.032 0.000 0.741 427 E HN 0.079 nan 8.360 nan 0.000 0.458 428 S N -1.289 114.422 115.700 0.017 0.000 2.478 428 S HA 0.232 4.696 4.470 -0.010 0.000 0.312 428 S C 0.825 175.427 174.600 0.004 0.000 1.094 428 S CA -0.257 57.939 58.200 -0.006 0.000 1.081 428 S CB 1.180 64.355 63.200 -0.041 0.000 1.007 428 S HN 0.203 nan 8.310 nan 0.000 0.475 429 S N 3.850 119.552 115.700 0.003 0.000 2.383 429 S HA 0.032 4.496 4.470 -0.010 0.000 0.227 429 S C 0.807 175.419 174.600 0.020 0.000 1.026 429 S CA 0.670 58.876 58.200 0.011 0.000 0.981 429 S CB -0.152 63.053 63.200 0.008 0.000 0.818 429 S HN 0.629 nan 8.310 nan 0.000 0.472 430 Q N 0.160 119.969 119.800 0.015 0.000 2.928 430 Q HA 0.466 4.800 4.340 -0.010 0.000 0.353 430 Q C 0.259 176.272 176.000 0.020 0.000 0.870 430 Q CA -0.099 55.724 55.803 0.034 0.000 0.963 430 Q CB 0.484 29.245 28.738 0.038 0.000 1.419 430 Q HN 0.422 nan 8.270 nan 0.000 0.396 431 L N -0.002 121.229 121.223 0.013 0.000 2.162 431 L HA 0.011 4.345 4.340 -0.010 0.000 0.205 431 L C 1.568 178.450 176.870 0.021 0.000 1.086 431 L CA 0.743 55.557 54.840 -0.044 0.000 0.778 431 L CB -0.060 41.925 42.059 -0.123 0.000 0.928 431 L HN 0.415 nan 8.230 nan 0.000 0.446 432 F N 0.923 120.841 119.950 -0.054 0.000 2.202 432 F HA -0.199 4.321 4.527 -0.011 0.000 0.301 432 F C 2.154 177.958 175.800 0.006 0.000 1.082 432 F CA 1.453 59.443 58.000 -0.017 0.000 1.313 432 F CB -0.184 38.822 39.000 0.009 0.000 1.024 432 F HN 0.065 nan 8.300 nan 0.000 0.495 433 A N -0.187 122.640 122.820 0.012 0.000 1.997 433 A HA 0.013 4.326 4.320 -0.010 0.000 0.212 433 A C 2.201 179.740 177.584 -0.074 0.000 1.178 433 A CA 0.452 52.440 52.037 -0.082 0.000 0.698 433 A CB -0.369 18.644 19.000 0.023 0.000 0.842 433 A HN 0.252 nan 8.150 nan 0.000 0.458 434 K N -0.093 120.277 120.400 -0.051 0.000 2.152 434 K HA -0.051 4.263 4.320 -0.010 0.000 0.206 434 K C 1.724 178.292 176.600 -0.054 0.000 1.048 434 K CA 0.970 57.225 56.287 -0.053 0.000 0.933 434 K CB -0.306 32.148 32.500 -0.076 0.000 0.721 434 K HN 0.466 nan 8.250 nan 0.000 0.447 435 L N 0.659 121.823 121.223 -0.098 0.000 2.095 435 L HA -0.089 4.245 4.340 -0.010 0.000 0.204 435 L C 2.321 179.222 176.870 0.053 0.000 1.080 435 L CA 0.541 55.327 54.840 -0.090 0.000 0.759 435 L CB -0.174 41.773 42.059 -0.188 0.000 0.914 435 L HN 0.149 nan 8.230 nan 0.000 0.439 436 L N -0.775 120.392 121.223 -0.094 0.000 2.079 436 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 436 L C 2.697 179.573 176.870 0.010 0.000 1.081 436 L CA 1.184 55.972 54.840 -0.087 0.000 0.752 436 L CB -0.580 41.325 42.059 -0.257 0.000 0.896 436 L HN 0.405 nan 8.230 nan 0.000 0.433 437 Q N 0.264 120.069 119.800 0.009 0.000 2.084 437 Q HA -0.178 4.156 4.340 -0.010 0.000 0.202 437 Q C 2.190 178.256 176.000 0.111 0.000 0.978 437 Q CA 1.303 57.133 55.803 0.045 0.000 0.844 437 Q CB -0.002 28.753 28.738 0.028 0.000 0.898 437 Q HN 0.368 nan 8.270 nan 0.000 0.426 438 K N 0.024 120.526 120.400 0.169 0.000 2.103 438 K HA -0.117 4.197 4.320 -0.010 0.000 0.207 438 K C 2.095 178.880 176.600 0.307 0.000 1.048 438 K CA 0.898 57.363 56.287 0.296 0.000 0.930 438 K CB -0.285 32.460 32.500 0.409 0.000 0.716 438 K HN 0.278 nan 8.250 nan 0.000 0.444 439 M N 0.370 120.140 119.600 0.283 0.000 2.149 439 M HA -0.180 4.294 4.480 -0.010 0.000 0.261 439 M C 1.964 178.299 176.300 0.059 0.000 1.064 439 M CA 1.604 56.992 55.300 0.146 0.000 1.102 439 M CB -0.185 32.460 32.600 0.076 0.000 1.369 439 M HN 0.102 nan 8.290 nan 0.000 0.408 440 T N 0.219 114.811 114.554 0.063 0.000 2.701 440 T HA -0.149 4.195 4.350 -0.010 0.000 0.263 440 T C 1.203 175.921 174.700 0.031 0.000 1.040 440 T CA 1.559 63.680 62.100 0.034 0.000 1.147 440 T CB -0.494 68.394 68.868 0.033 0.000 0.865 440 T HN 0.398 nan 8.240 nan 0.000 0.426 441 D N 1.495 121.938 120.400 0.073 0.000 2.157 441 D HA -0.121 4.512 4.640 -0.010 0.000 0.191 441 D C 2.128 178.411 176.300 -0.028 0.000 1.004 441 D CA 0.926 54.971 54.000 0.075 0.000 0.854 441 D CB -0.602 40.311 40.800 0.188 0.000 0.936 441 D HN 0.309 nan 8.370 nan 0.000 0.446 442 L N 0.370 121.545 121.223 -0.081 0.000 2.043 442 L HA -0.193 4.140 4.340 -0.010 0.000 0.212 442 L C 2.680 179.378 176.870 -0.286 0.000 1.075 442 L CA 1.328 55.978 54.840 -0.316 0.000 0.752 442 L CB -0.233 41.649 42.059 -0.295 0.000 0.891 442 L HN 0.026 nan 8.230 nan 0.000 0.432 443 R N -0.767 119.650 120.500 -0.138 0.000 2.115 443 R HA -0.189 4.145 4.340 -0.010 0.000 0.230 443 R C 2.211 178.467 176.300 -0.074 0.000 1.111 443 R CA 1.073 57.123 56.100 -0.083 0.000 0.976 443 R CB -0.276 30.012 30.300 -0.020 0.000 0.870 443 R HN 0.260 nan 8.270 nan 0.000 0.445 444 Q N 1.221 120.981 119.800 -0.067 0.000 2.119 444 Q HA -0.071 4.263 4.340 -0.010 0.000 0.201 444 Q C 1.922 177.870 176.000 -0.086 0.000 0.972 444 Q CA 1.355 57.132 55.803 -0.044 0.000 0.847 444 Q CB 0.029 28.760 28.738 -0.011 0.000 0.903 444 Q HN 0.223 nan 8.270 nan 0.000 0.433 445 I N -0.320 120.138 120.570 -0.186 0.000 2.286 445 I HA -0.187 3.976 4.170 -0.010 0.000 0.248 445 I C 2.149 178.099 176.117 -0.279 0.000 1.115 445 I CA 0.772 61.916 61.300 -0.260 0.000 1.392 445 I CB -1.465 36.245 38.000 -0.483 0.000 1.065 445 I HN 0.060 nan 8.210 nan 0.000 0.418 446 V N 1.173 120.878 119.914 -0.347 0.000 2.295 446 V HA -0.258 3.855 4.120 -0.010 0.000 0.246 446 V C 2.661 178.738 176.094 -0.028 0.000 1.049 446 V CA 2.341 64.522 62.300 -0.198 0.000 1.024 446 V CB -1.092 30.625 31.823 -0.176 0.000 0.648 446 V HN 0.418 nan 8.190 nan 0.000 0.447 447 T N -0.403 114.139 114.554 -0.020 0.000 2.624 447 T HA -0.314 4.030 4.350 -0.010 0.000 0.268 447 T C 1.872 176.581 174.700 0.014 0.000 1.041 447 T CA 2.139 64.250 62.100 0.019 0.000 1.159 447 T CB -0.333 68.557 68.868 0.036 0.000 0.863 447 T HN 0.445 nan 8.240 nan 0.000 0.434 448 E N -0.227 119.983 120.200 0.018 0.000 2.097 448 E HA -0.170 4.174 4.350 -0.010 0.000 0.196 448 E C 1.922 178.554 176.600 0.053 0.000 1.000 448 E CA 1.418 57.839 56.400 0.036 0.000 0.804 448 E CB -0.293 29.440 29.700 0.055 0.000 0.740 448 E HN 0.630 nan 8.360 nan 0.000 0.454 449 H N -0.708 118.362 119.070 -0.000 0.000 2.293 449 H HA -0.055 4.495 4.556 -0.010 0.000 0.300 449 H C 1.972 177.254 175.328 -0.078 0.000 1.082 449 H CA 1.834 57.901 56.048 0.032 0.000 1.308 449 H CB -0.359 29.464 29.762 0.102 0.000 1.375 449 H HN 0.030 nan 8.280 nan 0.000 0.495 450 V N 0.656 120.496 119.914 -0.124 0.000 2.287 450 V HA -0.327 3.787 4.120 -0.010 0.000 0.248 450 V C 2.380 178.328 176.094 -0.242 0.000 1.053 450 V CA 2.312 64.445 62.300 -0.279 0.000 1.027 450 V CB -0.534 31.183 31.823 -0.177 0.000 0.646 450 V HN 0.534 nan 8.190 nan 0.000 0.447 451 Q N -1.049 118.672 119.800 -0.133 0.000 1.967 451 Q HA -0.227 4.106 4.340 -0.010 0.000 0.202 451 Q C 2.276 178.196 176.000 -0.133 0.000 0.985 451 Q CA 1.990 57.732 55.803 -0.101 0.000 0.839 451 Q CB -0.390 28.321 28.738 -0.044 0.000 0.906 451 Q HN 0.488 nan 8.270 nan 0.000 0.423 452 L N 0.724 121.871 121.223 -0.127 0.000 1.987 452 L HA -0.307 4.026 4.340 -0.010 0.000 0.230 452 L C 2.279 179.017 176.870 -0.220 0.000 1.089 452 L CA 1.815 56.565 54.840 -0.150 0.000 0.802 452 L CB -0.723 41.270 42.059 -0.110 0.000 0.905 452 L HN 0.288 nan 8.230 nan 0.000 0.441 453 L N -1.058 119.983 121.223 -0.303 0.000 2.230 453 L HA -0.374 3.960 4.340 -0.010 0.000 0.217 453 L C 2.535 179.247 176.870 -0.264 0.000 1.090 453 L CA 1.381 56.026 54.840 -0.326 0.000 0.771 453 L CB -0.355 41.406 42.059 -0.496 0.000 0.892 453 L HN 0.478 nan 8.230 nan 0.000 0.438 454 Q N -0.756 118.908 119.800 -0.227 0.000 1.975 454 Q HA -0.177 4.157 4.340 -0.010 0.000 0.205 454 Q C 2.198 178.105 176.000 -0.154 0.000 0.990 454 Q CA 2.068 57.772 55.803 -0.165 0.000 0.845 454 Q CB -0.997 27.665 28.738 -0.127 0.000 0.913 454 Q HN 0.442 nan 8.270 nan 0.000 0.420 455 V N 1.341 121.160 119.914 -0.159 0.000 2.232 455 V HA -0.365 3.749 4.120 -0.010 0.000 0.251 455 V C 2.316 178.278 176.094 -0.221 0.000 1.048 455 V CA 2.429 64.625 62.300 -0.173 0.000 1.029 455 V CB -1.129 30.588 31.823 -0.177 0.000 0.658 455 V HN 0.339 nan 8.190 nan 0.000 0.464 456 I N -0.359 120.026 120.570 -0.307 0.000 2.147 456 I HA -0.394 3.770 4.170 -0.010 0.000 0.245 456 I C 2.695 178.655 176.117 -0.262 0.000 1.059 456 I CA 2.413 63.472 61.300 -0.402 0.000 1.320 456 I CB -0.537 37.128 38.000 -0.558 0.000 1.021 456 I HN 0.363 nan 8.210 nan 0.000 0.415 457 K N 0.908 121.194 120.400 -0.191 0.000 2.063 457 K HA -0.170 4.144 4.320 -0.010 0.000 0.208 457 K C 0.973 177.514 176.600 -0.099 0.000 1.048 457 K CA 1.363 57.581 56.287 -0.116 0.000 0.928 457 K CB 0.069 32.513 32.500 -0.095 0.000 0.713 457 K HN 0.244 nan 8.250 nan 0.000 0.442 458 K N 0.200 120.534 120.400 -0.111 0.000 2.965 458 K HA 0.080 4.393 4.320 -0.010 0.000 0.216 458 K C 0.089 176.627 176.600 -0.104 0.000 1.164 458 K CA 0.087 56.321 56.287 -0.089 0.000 1.153 458 K CB 1.130 33.583 32.500 -0.077 0.000 1.045 458 K HN 0.018 nan 8.250 nan 0.000 0.460 459 T N -0.145 114.333 114.554 -0.127 0.000 3.073 459 T HA 0.038 4.382 4.350 -0.010 0.000 0.264 459 T C -0.531 174.099 174.700 -0.117 0.000 0.893 459 T CA 0.028 62.048 62.100 -0.134 0.000 0.863 459 T CB 0.786 69.540 68.868 -0.189 0.000 1.247 459 T HN 0.105 nan 8.240 nan 0.000 0.546 460 E N 3.066 123.200 120.200 -0.110 0.000 2.331 460 E HA 0.328 4.672 4.350 -0.010 0.000 0.243 460 E C -0.589 175.992 176.600 -0.031 0.000 0.925 460 E CA -0.247 56.117 56.400 -0.060 0.000 0.760 460 E CB 1.205 30.878 29.700 -0.045 0.000 1.254 460 E HN 0.241 nan 8.360 nan 0.000 0.419 461 T N 0.946 115.487 114.554 -0.021 0.000 2.855 461 T HA 0.011 4.355 4.350 -0.010 0.000 0.314 461 T C 0.665 175.366 174.700 0.003 0.000 1.077 461 T CA -0.085 62.010 62.100 -0.010 0.000 1.095 461 T CB 0.463 69.325 68.868 -0.009 0.000 0.987 461 T HN 0.489 nan 8.240 nan 0.000 0.546 462 D N -1.169 119.237 120.400 0.008 0.000 3.070 462 D HA -0.153 4.481 4.640 -0.010 0.000 0.210 462 D C 0.838 177.157 176.300 0.031 0.000 1.103 462 D CA 0.484 54.494 54.000 0.017 0.000 0.980 462 D CB -0.484 40.325 40.800 0.014 0.000 1.100 462 D HN 0.350 nan 8.370 nan 0.000 0.423 463 M N 1.002 120.622 119.600 0.034 0.000 2.111 463 M HA -0.036 4.438 4.480 -0.010 0.000 0.257 463 M C 0.600 176.949 176.300 0.081 0.000 1.096 463 M CA 2.532 57.868 55.300 0.060 0.000 1.117 463 M CB -0.777 31.849 32.600 0.044 0.000 1.265 463 M HN 0.394 nan 8.290 nan 0.000 0.427 464 S N -0.063 115.679 115.700 0.070 0.000 3.098 464 S HA -0.171 4.293 4.470 -0.010 0.000 0.805 464 S C -0.498 174.177 174.600 0.125 0.000 0.883 464 S CA 0.062 58.307 58.200 0.075 0.000 1.384 464 S CB -1.982 61.252 63.200 0.057 0.000 1.040 464 S HN 0.550 nan 8.310 nan 0.000 0.525 465 L N 5.203 126.509 121.223 0.138 0.000 2.375 465 L HA 0.492 4.826 4.340 -0.010 0.000 0.271 465 L C 1.230 178.201 176.870 0.167 0.000 1.107 465 L CA -0.548 54.411 54.840 0.199 0.000 0.806 465 L CB 0.930 43.125 42.059 0.227 0.000 1.146 465 L HN 0.923 nan 8.230 nan 0.000 0.447 466 H N 5.632 124.756 119.070 0.090 0.000 3.064 466 H HA 0.012 4.561 4.556 -0.011 0.000 0.329 466 H C -1.851 173.500 175.328 0.039 0.000 1.020 466 H CA -0.812 55.268 56.048 0.054 0.000 1.402 466 H CB 1.207 30.987 29.762 0.031 0.000 1.379 466 H HN 0.476 nan 8.280 nan 0.000 0.594 467 P HA -0.176 nan 4.420 nan 0.000 0.219 467 P C 1.966 179.281 177.300 0.025 0.000 1.146 467 P CA 0.781 63.800 63.100 -0.134 0.000 0.808 467 P CB 0.337 31.909 31.700 -0.214 0.000 0.779 468 L N -1.008 120.365 121.223 0.249 0.000 2.109 468 L HA -0.062 4.272 4.340 -0.010 0.000 0.207 468 L C 2.456 179.364 176.870 0.063 0.000 1.086 468 L CA 1.144 56.095 54.840 0.185 0.000 0.760 468 L CB -0.469 41.717 42.059 0.211 0.000 0.910 468 L HN -0.086 nan 8.230 nan 0.000 0.437 469 L N -1.000 120.289 121.223 0.111 0.000 2.313 469 L HA -0.162 4.172 4.340 -0.010 0.000 0.214 469 L C 2.379 179.209 176.870 -0.067 0.000 1.119 469 L CA 0.700 55.497 54.840 -0.073 0.000 0.809 469 L CB -0.185 41.893 42.059 0.032 0.000 0.933 469 L HN 0.366 nan 8.230 nan 0.000 0.449 470 Q N -0.520 119.325 119.800 0.074 0.000 2.212 470 Q HA -0.158 4.176 4.340 -0.010 0.000 0.199 470 Q C 1.939 177.977 176.000 0.062 0.000 0.950 470 Q CA 0.756 56.635 55.803 0.126 0.000 0.863 470 Q CB 0.230 29.023 28.738 0.091 0.000 0.944 470 Q HN 0.434 nan 8.270 nan 0.000 0.465 471 E N 0.565 120.771 120.200 0.010 0.000 2.051 471 E HA -0.188 4.156 4.350 -0.010 0.000 0.192 471 E C 1.796 178.366 176.600 -0.050 0.000 0.991 471 E CA 0.909 57.302 56.400 -0.013 0.000 0.799 471 E CB 0.075 29.766 29.700 -0.014 0.000 0.748 471 E HN 0.275 nan 8.360 nan 0.000 0.449 472 I N 0.060 120.561 120.570 -0.116 0.000 2.163 472 I HA -0.280 3.884 4.170 -0.010 0.000 0.240 472 I C 2.034 178.083 176.117 -0.113 0.000 1.081 472 I CA 0.918 62.121 61.300 -0.162 0.000 1.353 472 I CB -0.360 37.507 38.000 -0.222 0.000 1.054 472 I HN 0.158 nan 8.210 nan 0.000 0.407 473 Y N 1.334 121.625 120.300 -0.014 0.000 2.181 473 Y HA -0.299 4.245 4.550 -0.010 0.000 0.284 473 Y C 2.177 177.998 175.900 -0.132 0.000 1.179 473 Y CA 0.667 58.721 58.100 -0.077 0.000 1.179 473 Y CB -1.139 37.303 38.460 -0.031 0.000 0.973 473 Y HN 0.046 nan 8.280 nan 0.000 0.519 474 K N 0.686 121.120 120.400 0.058 0.000 2.603 474 K HA -0.234 4.080 4.320 -0.010 0.000 0.218 474 K C 0.232 176.780 176.600 -0.086 0.000 0.668 474 K CA 1.840 58.120 56.287 -0.011 0.000 0.846 474 K CB -0.963 31.528 32.500 -0.014 0.000 0.263 474 K HN 0.145 nan 8.250 nan 0.000 1.061 475 D N 1.012 121.356 120.400 -0.093 0.000 2.845 475 D HA 0.098 4.732 4.640 -0.010 0.000 0.235 475 D C -0.458 175.620 176.300 -0.370 0.000 1.158 475 D CA -0.046 53.877 54.000 -0.127 0.000 0.990 475 D CB -0.608 40.213 40.800 0.035 0.000 1.094 475 D HN 0.051 nan 8.370 nan 0.000 0.486 476 L N 1.373 122.242 121.223 -0.590 0.000 2.322 476 L HA 0.345 4.679 4.340 -0.010 0.000 0.279 476 L C -0.939 175.283 176.870 -1.080 0.000 1.036 476 L CA -0.408 54.037 54.840 -0.659 0.000 0.807 476 L CB 0.867 42.699 42.059 -0.378 0.000 1.226 476 L HN 0.001 nan 8.230 nan 0.000 0.433 477 Y N 0.000 120.408 120.300 0.179 0.000 2.660 477 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 477 Y CA 0.000 58.200 58.100 0.168 0.000 1.940 477 Y CB 0.000 38.546 38.460 0.144 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758