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 2w7x_1_A DATA FIRST_RESID 210 DATA SEQUENCE SVYPKALRDE YIMSKTLGSG AXGEVKLAFE RKTCKKVAIK IISKXXXXXX DATA SEQUENCE XXXXXXXXXN VETEIEILKK LNHPCIIKIK NFFDAEDYYI VLELMEGGEL DATA SEQUENCE FDKVVGNKRL KEATCKLYFY QMLLAVQYLH ENGIIHRDLK PENVLLSSQE DATA SEQUENCE EDCLIKITDF GHSKILGETS LMRTLCGTPT YLAPEVLVSV GTAGYNRAVD DATA SEQUENCE CWSLGVILFI CLSGYPPFSE HRTQVSLKDQ ITSGKYNFIP EVWAEVSEKA DATA SEQUENCE LDLVKKLLVV DPKARFTTEE ALRHPWLQDE DMKRKFQDLL SEENESTALP DATA SEQUENCE Q 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 210 S HA 0.000 nan 4.470 nan 0.000 0.327 210 S C 0.000 174.518 174.600 -0.136 0.000 1.055 210 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 210 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 211 V N -1.454 118.384 119.914 -0.127 0.000 2.960 211 V HA 0.772 4.890 4.120 -0.002 0.000 0.315 211 V C -0.865 175.129 176.094 -0.166 0.000 1.087 211 V CA -1.234 60.970 62.300 -0.160 0.000 0.982 211 V CB 0.780 32.563 31.823 -0.067 0.000 1.039 211 V HN 0.961 nan 8.190 nan 0.000 0.437 212 Y N 1.727 121.990 120.300 -0.061 0.000 2.397 212 Y HA 0.407 4.955 4.550 -0.002 0.000 0.335 212 Y C -1.844 173.920 175.900 -0.227 0.000 1.213 212 Y CA -1.288 56.709 58.100 -0.172 0.000 1.391 212 Y CB 0.371 38.705 38.460 -0.210 0.000 1.293 212 Y HN 0.501 nan 8.280 nan 0.000 0.557 213 P HA -0.017 nan 4.420 nan 0.000 0.269 213 P C 0.345 177.526 177.300 -0.197 0.000 1.209 213 P CA -0.233 62.756 63.100 -0.186 0.000 0.776 213 P CB 0.803 32.341 31.700 -0.270 0.000 0.876 214 K N 2.303 122.629 120.400 -0.122 0.000 2.063 214 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 214 K C 1.757 178.275 176.600 -0.138 0.000 1.048 214 K CA 1.765 57.992 56.287 -0.100 0.000 0.928 214 K CB -0.540 31.927 32.500 -0.054 0.000 0.713 214 K HN 0.499 nan 8.250 nan 0.000 0.442 215 A N 1.001 123.728 122.820 -0.155 0.000 1.969 215 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 215 A C 1.973 179.318 177.584 -0.398 0.000 1.169 215 A CA 1.070 53.032 52.037 -0.124 0.000 0.635 215 A CB -0.419 18.624 19.000 0.070 0.000 0.810 215 A HN 0.362 nan 8.150 nan 0.000 0.445 216 L N -0.151 120.584 121.223 -0.813 0.000 2.005 216 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 216 L C 2.426 179.090 176.870 -0.344 0.000 1.072 216 L CA 1.886 56.143 54.840 -0.970 0.000 0.744 216 L CB -0.590 40.810 42.059 -1.099 0.000 0.895 216 L HN 0.328 nan 8.230 nan 0.000 0.433 217 R N -0.410 119.926 120.500 -0.272 0.000 2.139 217 R HA -0.230 4.109 4.340 -0.002 0.000 0.243 217 R C 1.968 178.213 176.300 -0.091 0.000 1.145 217 R CA 1.643 57.663 56.100 -0.133 0.000 0.976 217 R CB -0.643 29.608 30.300 -0.082 0.000 0.866 217 R HN 0.503 nan 8.270 nan 0.000 0.449 218 D N 0.220 120.560 120.400 -0.100 0.000 2.178 218 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 218 D C 1.495 177.741 176.300 -0.090 0.000 0.980 218 D CA 1.185 55.143 54.000 -0.069 0.000 0.842 218 D CB 0.240 41.014 40.800 -0.043 0.000 0.948 218 D HN 0.243 nan 8.370 nan 0.000 0.472 219 E N -2.182 117.941 120.200 -0.128 0.000 2.447 219 E HA 0.074 4.422 4.350 -0.002 0.000 0.204 219 E C -0.530 175.705 176.600 -0.608 0.000 0.977 219 E CA -0.004 56.199 56.400 -0.329 0.000 0.950 219 E CB 0.802 30.305 29.700 -0.327 0.000 0.975 219 E HN 0.282 nan 8.360 nan 0.000 0.496 220 Y N -0.398 119.869 120.300 -0.055 0.000 2.504 220 Y HA 0.411 4.960 4.550 -0.002 0.000 0.344 220 Y C -0.413 175.447 175.900 -0.066 0.000 1.023 220 Y CA -0.833 57.238 58.100 -0.049 0.000 1.020 220 Y CB 1.410 39.811 38.460 -0.098 0.000 1.282 220 Y HN -0.187 nan 8.280 nan 0.000 0.454 221 I N 4.636 125.301 120.570 0.159 0.000 2.321 221 I HA 0.297 4.465 4.170 -0.002 0.000 0.291 221 I C -0.585 175.595 176.117 0.104 0.000 0.998 221 I CA -0.570 60.807 61.300 0.128 0.000 1.227 221 I CB 0.722 38.837 38.000 0.193 0.000 1.368 221 I HN 0.396 nan 8.210 nan 0.000 0.466 222 M N 4.883 124.459 119.600 -0.041 0.000 2.249 222 M HA 0.383 4.861 4.480 -0.002 0.000 0.351 222 M C 0.146 176.456 176.300 0.017 0.000 1.180 222 M CA 0.196 55.405 55.300 -0.152 0.000 1.127 222 M CB 1.137 33.418 32.600 -0.531 0.000 1.546 222 M HN 0.622 nan 8.290 nan 0.000 0.461 223 S N 1.407 117.104 115.700 -0.004 0.000 3.516 223 S HA 0.555 5.023 4.470 -0.002 0.000 0.288 223 S C -0.725 173.908 174.600 0.054 0.000 1.051 223 S CA -0.706 57.535 58.200 0.068 0.000 1.109 223 S CB 1.042 64.291 63.200 0.082 0.000 1.338 223 S HN 0.685 nan 8.310 nan 0.000 0.743 224 K N 0.697 121.125 120.400 0.048 0.000 2.230 224 K HA 0.302 4.621 4.320 -0.002 0.000 0.253 224 K C -0.661 175.959 176.600 0.033 0.000 1.008 224 K CA -0.162 56.155 56.287 0.050 0.000 0.910 224 K CB -0.312 32.218 32.500 0.050 0.000 0.994 224 K HN 0.374 nan 8.250 nan 0.000 0.495 225 T N 2.304 116.885 114.554 0.044 0.000 2.851 225 T HA 0.159 4.508 4.350 -0.002 0.000 0.298 225 T C 1.127 175.842 174.700 0.026 0.000 0.977 225 T CA -0.482 61.642 62.100 0.039 0.000 1.126 225 T CB 0.505 69.400 68.868 0.045 0.000 0.916 225 T HN 0.514 nan 8.240 nan 0.000 0.529 226 L N 1.875 123.109 121.223 0.018 0.000 2.357 226 L HA 0.410 4.749 4.340 -0.002 0.000 0.211 226 L C 1.393 178.276 176.870 0.023 0.000 1.075 226 L CA 0.105 54.954 54.840 0.015 0.000 0.830 226 L CB 0.020 42.081 42.059 0.003 0.000 0.996 226 L HN 0.788 nan 8.230 nan 0.000 0.467 227 G N -0.859 107.954 108.800 0.022 0.000 2.548 227 G HA2 0.458 4.416 3.960 -0.002 0.000 0.301 227 G HA3 0.458 4.416 3.960 -0.002 0.000 0.301 227 G C -1.620 173.290 174.900 0.017 0.000 1.349 227 G CA 0.019 45.132 45.100 0.021 0.000 0.792 227 G HN -0.063 nan 8.290 nan 0.000 0.481 228 S N -0.760 114.944 115.700 0.008 0.000 2.677 228 S HA 0.761 5.229 4.470 -0.002 0.000 0.283 228 S C 0.290 174.882 174.600 -0.013 0.000 1.159 228 S CA 0.188 58.390 58.200 0.002 0.000 1.001 228 S CB 1.373 64.575 63.200 0.004 0.000 1.032 228 S HN 1.633 nan 8.310 nan 0.000 0.487 229 G N 1.739 110.534 108.800 -0.008 0.000 2.525 229 G HA2 0.680 4.638 3.960 -0.002 0.000 0.287 229 G HA3 0.680 4.638 3.960 -0.002 0.000 0.287 229 G C 0.454 175.348 174.900 -0.011 0.000 1.350 229 G CA -0.534 44.558 45.100 -0.014 0.000 1.039 229 G HN 1.268 nan 8.290 nan 0.000 0.513 233 E N 0.070 120.275 120.200 0.008 0.000 2.431 233 E HA 0.477 4.825 4.350 -0.002 0.000 0.287 233 E C -1.785 174.832 176.600 0.027 0.000 1.032 233 E CA -0.725 55.686 56.400 0.019 0.000 0.839 233 E CB 2.286 32.002 29.700 0.026 0.000 1.218 233 E HN 0.552 nan 8.360 nan 0.000 0.424 234 V N 4.022 123.953 119.914 0.029 0.000 2.448 234 V HA 0.522 4.641 4.120 -0.002 0.000 0.295 234 V C -0.373 175.736 176.094 0.026 0.000 1.025 234 V CA -0.853 61.463 62.300 0.027 0.000 0.859 234 V CB 1.564 33.397 31.823 0.018 0.000 0.988 234 V HN 0.494 nan 8.190 nan 0.000 0.431 235 K N 3.252 123.666 120.400 0.022 0.000 2.203 235 K HA 0.578 4.897 4.320 -0.002 0.000 0.251 235 K C -0.754 175.808 176.600 -0.063 0.000 0.944 235 K CA -0.994 55.295 56.287 0.003 0.000 0.829 235 K CB 2.851 35.368 32.500 0.029 0.000 1.125 235 K HN 0.500 nan 8.250 nan 0.000 0.430 236 L N 1.762 122.929 121.223 -0.094 0.000 2.416 236 L HA 0.358 4.697 4.340 -0.002 0.000 0.272 236 L C -0.526 176.167 176.870 -0.296 0.000 1.161 236 L CA 0.529 55.246 54.840 -0.204 0.000 0.845 236 L CB 0.652 42.582 42.059 -0.216 0.000 1.119 236 L HN 0.805 nan 8.230 nan 0.000 0.464 237 A N 4.149 126.730 122.820 -0.398 0.000 2.566 237 A HA 0.787 5.105 4.320 -0.002 0.000 0.292 237 A C -1.590 175.684 177.584 -0.517 0.000 1.112 237 A CA -0.534 51.281 52.037 -0.371 0.000 0.707 237 A CB 0.915 19.801 19.000 -0.190 0.000 1.302 237 A HN 0.524 nan 8.150 nan 0.000 0.409 238 F N 0.623 120.636 119.950 0.105 0.000 2.467 238 F HA 0.424 4.950 4.527 -0.002 0.000 0.336 238 F C 0.541 176.435 175.800 0.156 0.000 1.123 238 F CA -0.293 57.771 58.000 0.106 0.000 0.964 238 F CB 1.952 40.981 39.000 0.048 0.000 1.136 238 F HN 0.699 nan 8.300 nan 0.000 0.447 239 E N 3.652 124.033 120.200 0.303 0.000 2.324 239 E HA 0.118 4.466 4.350 -0.002 0.000 0.271 239 E C 0.860 177.459 176.600 -0.003 0.000 1.028 239 E CA -0.118 56.323 56.400 0.068 0.000 0.890 239 E CB 0.727 30.479 29.700 0.087 0.000 1.004 239 E HN 0.672 nan 8.360 nan 0.000 0.431 240 R N 3.425 123.852 120.500 -0.122 0.000 2.075 240 R HA -0.141 4.197 4.340 -0.002 0.000 0.232 240 R C 2.214 178.481 176.300 -0.056 0.000 1.126 240 R CA 1.307 57.366 56.100 -0.067 0.000 0.963 240 R CB -0.106 30.136 30.300 -0.096 0.000 0.858 240 R HN 0.476 nan 8.270 nan 0.000 0.435 241 K N 0.546 120.897 120.400 -0.082 0.000 2.063 241 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 241 K C 1.542 178.129 176.600 -0.021 0.000 1.048 241 K CA 1.992 58.248 56.287 -0.051 0.000 0.928 241 K CB 0.076 32.542 32.500 -0.057 0.000 0.713 241 K HN 0.320 nan 8.250 nan 0.000 0.442 242 T N -3.617 110.935 114.554 -0.004 0.000 3.001 242 T HA 0.081 4.430 4.350 -0.002 0.000 0.251 242 T C 1.036 175.756 174.700 0.034 0.000 1.040 242 T CA 0.301 62.412 62.100 0.018 0.000 0.985 242 T CB -0.416 68.472 68.868 0.033 0.000 1.011 242 T HN 0.341 nan 8.240 nan 0.000 0.509 243 C N 1.872 121.199 119.300 0.045 0.000 4.331 243 C HA -0.120 4.339 4.460 -0.002 0.000 0.293 243 C C 0.428 175.506 174.990 0.146 0.000 1.436 243 C CA 0.294 59.351 59.018 0.065 0.000 1.993 243 C CB -2.517 25.222 27.740 -0.002 0.000 1.266 243 C HN 0.619 nan 8.230 nan 0.000 0.795 244 K N 0.013 120.515 120.400 0.170 0.000 2.156 244 K HA 0.503 4.822 4.320 -0.002 0.000 0.250 244 K C 0.063 176.800 176.600 0.227 0.000 0.955 244 K CA -0.563 55.833 56.287 0.181 0.000 0.855 244 K CB 1.178 33.743 32.500 0.109 0.000 1.101 244 K HN 0.314 nan 8.250 nan 0.000 0.434 245 K N 1.324 121.828 120.400 0.173 0.000 2.270 245 K HA 0.240 4.558 4.320 -0.002 0.000 0.276 245 K C -0.123 176.474 176.600 -0.004 0.000 1.023 245 K CA -0.502 55.794 56.287 0.015 0.000 0.955 245 K CB 0.982 33.472 32.500 -0.016 0.000 0.975 245 K HN 0.370 nan 8.250 nan 0.000 0.471 246 V N -1.712 118.160 119.914 -0.069 0.000 3.130 246 V HA 0.860 4.979 4.120 -0.002 0.000 0.310 246 V C -1.011 175.024 176.094 -0.098 0.000 1.158 246 V CA -1.251 61.026 62.300 -0.038 0.000 1.029 246 V CB 1.796 33.631 31.823 0.020 0.000 1.057 246 V HN 0.787 nan 8.190 nan 0.000 0.436 247 A N 2.326 125.106 122.820 -0.066 0.000 2.324 247 A HA 0.916 5.234 4.320 -0.002 0.000 0.330 247 A C -0.564 176.982 177.584 -0.063 0.000 1.165 247 A CA -0.757 51.242 52.037 -0.064 0.000 0.813 247 A CB 0.802 19.785 19.000 -0.028 0.000 1.197 247 A HN 0.910 nan 8.150 nan 0.000 0.484 248 I N 1.931 122.469 120.570 -0.054 0.000 2.439 248 I HA 0.275 4.444 4.170 -0.002 0.000 0.285 248 I C -0.381 175.760 176.117 0.041 0.000 1.021 248 I CA -0.829 60.462 61.300 -0.015 0.000 1.091 248 I CB 1.929 39.899 38.000 -0.050 0.000 1.242 248 I HN 0.625 nan 8.210 nan 0.000 0.439 249 K N 7.685 128.121 120.400 0.060 0.000 2.227 249 K HA 0.534 4.853 4.320 -0.002 0.000 0.280 249 K C -0.975 175.649 176.600 0.041 0.000 1.041 249 K CA -0.042 56.277 56.287 0.052 0.000 0.905 249 K CB 0.624 33.156 32.500 0.053 0.000 1.068 249 K HN 0.507 nan 8.250 nan 0.000 0.470 250 I N 6.178 126.739 120.570 -0.014 0.000 2.336 250 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 250 I C -0.243 175.830 176.117 -0.073 0.000 0.991 250 I CA -0.727 60.480 61.300 -0.154 0.000 1.227 250 I CB 1.133 39.033 38.000 -0.166 0.000 1.366 250 I HN 0.462 nan 8.210 nan 0.000 0.466 251 I N 4.996 125.539 120.570 -0.044 0.000 2.411 251 I HA 0.214 4.383 4.170 -0.002 0.000 0.284 251 I C 0.227 176.380 176.117 0.060 0.000 1.012 251 I CA -0.287 61.048 61.300 0.059 0.000 1.119 251 I CB 1.678 39.764 38.000 0.144 0.000 1.261 251 I HN 0.509 nan 8.210 nan 0.000 0.448 252 S N 5.665 121.372 115.700 0.012 0.000 2.560 252 S HA 0.145 4.614 4.470 -0.002 0.000 0.284 252 S C 0.428 175.049 174.600 0.036 0.000 1.327 252 S CA -0.227 57.967 58.200 -0.011 0.000 1.055 252 S CB 0.508 63.701 63.200 -0.011 0.000 0.868 252 S HN 0.430 nan 8.310 nan 0.000 0.506 270 V N 0.557 120.293 119.914 -0.296 0.000 2.407 270 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 270 V C 2.356 178.185 176.094 -0.441 0.000 1.055 270 V CA 2.216 64.234 62.300 -0.470 0.000 1.049 270 V CB -0.405 30.832 31.823 -0.977 0.000 0.662 270 V HN 0.503 nan 8.190 nan 0.000 0.455 271 E N 0.217 120.238 120.200 -0.298 0.000 2.150 271 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 271 E C 2.272 178.732 176.600 -0.232 0.000 0.985 271 E CA 1.631 57.888 56.400 -0.238 0.000 0.814 271 E CB -0.017 29.712 29.700 0.048 0.000 0.752 271 E HN 0.827 nan 8.360 nan 0.000 0.466 272 T N -1.906 112.548 114.554 -0.166 0.000 3.014 272 T HA -0.069 4.279 4.350 -0.002 0.000 0.263 272 T C 1.742 176.345 174.700 -0.161 0.000 1.078 272 T CA 0.898 62.916 62.100 -0.136 0.000 1.135 272 T CB -0.026 68.791 68.868 -0.085 0.000 0.895 272 T HN 0.197 nan 8.240 nan 0.000 0.480 273 E N 0.780 120.867 120.200 -0.189 0.000 2.085 273 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 273 E C 1.914 178.364 176.600 -0.250 0.000 0.994 273 E CA 1.227 57.521 56.400 -0.177 0.000 0.801 273 E CB -0.186 29.413 29.700 -0.168 0.000 0.743 273 E HN 0.381 nan 8.360 nan 0.000 0.453 274 I N 1.817 122.168 120.570 -0.364 0.000 2.208 274 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 274 I C 2.264 178.206 176.117 -0.293 0.000 1.097 274 I CA 1.309 62.349 61.300 -0.432 0.000 1.363 274 I CB -1.306 36.207 38.000 -0.811 0.000 1.051 274 I HN 0.188 nan 8.210 nan 0.000 0.413 275 E N 0.546 120.605 120.200 -0.234 0.000 2.106 275 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 275 E C 2.414 178.928 176.600 -0.142 0.000 0.984 275 E CA 0.880 57.187 56.400 -0.156 0.000 0.806 275 E CB -0.336 29.296 29.700 -0.113 0.000 0.750 275 E HN 0.477 nan 8.360 nan 0.000 0.458 276 I N 0.728 121.205 120.570 -0.155 0.000 2.127 276 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 276 I C 2.397 178.383 176.117 -0.219 0.000 1.075 276 I CA 1.093 62.299 61.300 -0.156 0.000 1.334 276 I CB -0.264 37.652 38.000 -0.140 0.000 1.040 276 I HN 0.051 nan 8.210 nan 0.000 0.405 277 L N 0.186 121.233 121.223 -0.293 0.000 2.217 277 L HA -0.145 4.193 4.340 -0.002 0.000 0.211 277 L C 2.478 179.232 176.870 -0.193 0.000 1.107 277 L CA 0.813 55.457 54.840 -0.327 0.000 0.783 277 L CB -0.474 41.370 42.059 -0.358 0.000 0.919 277 L HN 0.158 nan 8.230 nan 0.000 0.442 278 K N 1.111 121.416 120.400 -0.158 0.000 2.209 278 K HA -0.172 4.146 4.320 -0.002 0.000 0.204 278 K C 1.833 178.391 176.600 -0.070 0.000 1.048 278 K CA 1.255 57.480 56.287 -0.104 0.000 0.940 278 K CB -0.077 32.365 32.500 -0.097 0.000 0.729 278 K HN 0.504 nan 8.250 nan 0.000 0.451 279 K N -0.178 120.180 120.400 -0.069 0.000 2.367 279 K HA 0.163 4.482 4.320 -0.002 0.000 0.194 279 K C 0.675 177.284 176.600 0.016 0.000 1.027 279 K CA 0.004 56.274 56.287 -0.029 0.000 1.075 279 K CB 0.206 32.686 32.500 -0.034 0.000 0.845 279 K HN -0.098 nan 8.250 nan 0.000 0.529 280 L N 1.981 123.211 121.223 0.011 0.000 2.350 280 L HA 0.268 4.606 4.340 -0.002 0.000 0.275 280 L C -0.575 176.345 176.870 0.083 0.000 1.099 280 L CA -0.817 54.103 54.840 0.134 0.000 0.808 280 L CB 0.922 43.038 42.059 0.095 0.000 1.149 280 L HN 0.160 nan 8.230 nan 0.000 0.442 281 N N 2.156 120.931 118.700 0.125 0.000 2.675 281 N HA 0.257 4.995 4.740 -0.002 0.000 0.254 281 N C -1.411 173.965 175.510 -0.223 0.000 1.224 281 N CA -0.308 52.728 53.050 -0.023 0.000 0.777 281 N CB 0.481 38.985 38.487 0.028 0.000 1.256 281 N HN 0.548 nan 8.380 nan 0.000 0.531 282 H N 2.733 121.557 119.070 -0.410 0.000 2.974 282 H HA 0.364 4.919 4.556 -0.002 0.000 0.366 282 H C -2.225 172.961 175.328 -0.237 0.000 1.155 282 H CA -1.473 54.271 56.048 -0.507 0.000 1.186 282 H CB 2.815 32.023 29.762 -0.923 0.000 1.799 282 H HN 0.253 nan 8.280 nan 0.000 0.541 283 P HA -0.012 nan 4.420 nan 0.000 0.226 283 P C 0.625 177.938 177.300 0.022 0.000 1.153 283 P CA 0.622 63.624 63.100 -0.164 0.000 0.777 283 P CB 0.146 31.731 31.700 -0.191 0.000 0.794 284 C N 0.006 119.427 119.300 0.203 0.000 2.778 284 C HA 0.423 4.882 4.460 -0.002 0.000 0.294 284 C C 0.920 175.985 174.990 0.126 0.000 1.331 284 C CA -0.378 58.751 59.018 0.185 0.000 1.741 284 C CB -1.443 26.405 27.740 0.180 0.000 2.106 284 C HN 0.109 nan 8.230 nan 0.000 0.603 285 I N 0.611 121.248 120.570 0.111 0.000 2.533 285 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 285 I C -0.333 175.817 176.117 0.055 0.000 1.056 285 I CA -0.732 60.629 61.300 0.101 0.000 1.057 285 I CB 1.554 39.602 38.000 0.080 0.000 1.240 285 I HN -0.108 nan 8.210 nan 0.000 0.423 286 I N 6.500 127.118 120.570 0.080 0.000 2.752 286 I HA -0.010 4.159 4.170 -0.002 0.000 0.287 286 I C 0.129 176.236 176.117 -0.016 0.000 1.188 286 I CA 0.665 61.990 61.300 0.040 0.000 1.427 286 I CB 0.093 38.139 38.000 0.076 0.000 1.365 286 I HN 0.446 nan 8.210 nan 0.000 0.585 287 K N 7.150 127.539 120.400 -0.018 0.000 2.164 287 K HA 0.478 4.797 4.320 -0.002 0.000 0.258 287 K C -1.007 175.576 176.600 -0.029 0.000 0.951 287 K CA -0.895 55.370 56.287 -0.036 0.000 0.844 287 K CB 1.457 33.941 32.500 -0.026 0.000 1.099 287 K HN 0.338 nan 8.250 nan 0.000 0.435 288 I N 3.571 124.114 120.570 -0.046 0.000 2.342 288 I HA 0.107 4.276 4.170 -0.002 0.000 0.291 288 I C 1.079 177.192 176.117 -0.007 0.000 1.010 288 I CA 0.024 61.304 61.300 -0.033 0.000 1.308 288 I CB 1.078 39.034 38.000 -0.073 0.000 1.400 288 I HN 0.619 nan 8.210 nan 0.000 0.488 289 K N 3.408 123.821 120.400 0.022 0.000 2.276 289 K HA 0.137 4.455 4.320 -0.002 0.000 0.198 289 K C 0.525 177.164 176.600 0.066 0.000 1.052 289 K CA 0.421 56.738 56.287 0.051 0.000 0.984 289 K CB 0.385 32.934 32.500 0.081 0.000 0.836 289 K HN 0.520 nan 8.250 nan 0.000 0.490 290 N N -0.884 117.850 118.700 0.057 0.000 3.046 290 N HA 0.299 5.037 4.740 -0.002 0.000 0.243 290 N C -2.059 173.472 175.510 0.035 0.000 1.452 290 N CA -0.596 52.460 53.050 0.010 0.000 0.882 290 N CB 1.642 40.179 38.487 0.083 0.000 1.425 290 N HN -0.065 nan 8.380 nan 0.000 0.517 291 F N 1.270 120.986 119.950 -0.391 0.000 2.604 291 F HA 0.616 5.142 4.527 -0.002 0.000 0.316 291 F C -1.817 173.679 175.800 -0.507 0.000 1.136 291 F CA -0.652 57.196 58.000 -0.254 0.000 0.989 291 F CB 1.023 39.947 39.000 -0.127 0.000 1.258 291 F HN 0.340 nan 8.300 nan 0.000 0.451 292 F N 4.234 123.923 119.950 -0.435 0.000 2.536 292 F HA 0.289 4.815 4.527 -0.002 0.000 0.322 292 F C -0.711 174.765 175.800 -0.540 0.000 1.144 292 F CA -0.849 56.924 58.000 -0.379 0.000 0.924 292 F CB 1.571 40.507 39.000 -0.107 0.000 1.181 292 F HN 0.300 nan 8.300 nan 0.000 0.438 293 D N 3.107 123.295 120.400 -0.354 0.000 2.485 293 D HA 0.649 5.287 4.640 -0.002 0.000 0.229 293 D C -0.529 175.722 176.300 -0.081 0.000 1.101 293 D CA 0.132 54.004 54.000 -0.213 0.000 0.906 293 D CB 0.937 41.679 40.800 -0.097 0.000 1.019 293 D HN 0.620 nan 8.370 nan 0.000 0.516 294 A N 3.247 126.036 122.820 -0.053 0.000 3.884 294 A HA 0.425 4.744 4.320 -0.002 0.000 0.170 294 A C 1.211 178.754 177.584 -0.068 0.000 0.825 294 A CA -0.202 51.830 52.037 -0.008 0.000 0.978 294 A CB 0.044 19.093 19.000 0.082 0.000 1.566 294 A HN 0.329 nan 8.150 nan 0.000 0.770 295 E N 0.358 120.555 120.200 -0.004 0.000 2.097 295 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 295 E C -0.223 176.314 176.600 -0.105 0.000 1.000 295 E CA 1.787 58.164 56.400 -0.038 0.000 0.804 295 E CB 0.028 29.733 29.700 0.008 0.000 0.740 295 E HN 0.545 nan 8.360 nan 0.000 0.454 296 D N -2.351 118.002 120.400 -0.078 0.000 2.553 296 D HA 0.169 4.807 4.640 -0.002 0.000 0.249 296 D C -0.801 175.314 176.300 -0.309 0.000 1.062 296 D CA -0.598 53.254 54.000 -0.247 0.000 1.085 296 D CB 0.574 41.203 40.800 -0.285 0.000 1.350 296 D HN -0.062 nan 8.370 nan 0.000 0.575 297 Y N -0.039 120.174 120.300 -0.145 0.000 2.310 297 Y HA 0.328 4.876 4.550 -0.002 0.000 0.326 297 Y C -0.340 175.414 175.900 -0.243 0.000 1.151 297 Y CA -0.246 57.822 58.100 -0.054 0.000 1.195 297 Y CB 0.709 39.253 38.460 0.139 0.000 1.210 297 Y HN 0.120 nan 8.280 nan 0.000 0.483 298 Y N 3.173 123.626 120.300 0.256 0.000 2.331 298 Y HA 0.561 5.110 4.550 -0.002 0.000 0.334 298 Y C -0.505 175.588 175.900 0.321 0.000 0.960 298 Y CA -0.859 57.383 58.100 0.238 0.000 1.130 298 Y CB 1.262 39.839 38.460 0.195 0.000 1.164 298 Y HN 0.347 nan 8.280 nan 0.000 0.458 299 I N 4.547 125.334 120.570 0.362 0.000 2.382 299 I HA 0.386 4.555 4.170 -0.002 0.000 0.286 299 I C -0.870 175.340 176.117 0.154 0.000 1.002 299 I CA -1.052 60.426 61.300 0.297 0.000 1.135 299 I CB 1.440 39.551 38.000 0.185 0.000 1.288 299 I HN 0.252 nan 8.210 nan 0.000 0.448 300 V N 7.354 127.333 119.914 0.107 0.000 2.407 300 V HA 0.506 4.625 4.120 -0.002 0.000 0.278 300 V C 0.107 176.209 176.094 0.015 0.000 1.037 300 V CA -0.426 61.871 62.300 -0.005 0.000 0.900 300 V CB 1.240 33.001 31.823 -0.104 0.000 0.983 300 V HN 0.590 nan 8.190 nan 0.000 0.459 301 L N 1.777 123.000 121.223 0.001 0.000 2.322 301 L HA 0.751 5.089 4.340 -0.002 0.000 0.252 301 L C 0.062 176.938 176.870 0.010 0.000 1.055 301 L CA -1.132 53.715 54.840 0.011 0.000 0.849 301 L CB 1.716 43.784 42.059 0.014 0.000 1.446 301 L HN 0.688 nan 8.230 nan 0.000 0.416 302 E N 1.064 121.273 120.200 0.015 0.000 2.502 302 E HA 0.089 4.438 4.350 -0.002 0.000 0.261 302 E C -0.716 175.888 176.600 0.008 0.000 0.974 302 E CA -0.515 55.894 56.400 0.015 0.000 0.936 302 E CB 1.079 30.787 29.700 0.013 0.000 0.926 302 E HN 0.542 nan 8.360 nan 0.000 0.459 303 L N 3.396 124.621 121.223 0.004 0.000 2.453 303 L HA 0.087 4.426 4.340 -0.002 0.000 0.272 303 L C -0.189 176.684 176.870 0.005 0.000 1.182 303 L CA 0.490 55.328 54.840 -0.003 0.000 0.858 303 L CB 0.636 42.690 42.059 -0.009 0.000 1.120 303 L HN 0.636 nan 8.230 nan 0.000 0.474 304 M N 4.900 124.503 119.600 0.005 0.000 1.998 304 M HA 0.229 4.708 4.480 -0.002 0.000 0.289 304 M C 0.659 176.964 176.300 0.009 0.000 0.886 304 M CA -0.029 55.276 55.300 0.008 0.000 0.853 304 M CB 1.027 33.632 32.600 0.008 0.000 1.462 304 M HN 0.664 nan 8.290 nan 0.000 0.375 305 E N 0.876 121.083 120.200 0.012 0.000 2.338 305 E HA -0.072 4.276 4.350 -0.002 0.000 0.197 305 E C 1.720 178.333 176.600 0.021 0.000 1.007 305 E CA 0.958 57.368 56.400 0.017 0.000 0.849 305 E CB 0.365 30.078 29.700 0.022 0.000 0.774 305 E HN 0.905 nan 8.360 nan 0.000 0.506 306 G N 0.970 109.781 108.800 0.018 0.000 2.484 306 G HA2 0.090 4.049 3.960 -0.002 0.000 0.218 306 G HA3 0.090 4.049 3.960 -0.002 0.000 0.218 306 G C 0.878 175.791 174.900 0.022 0.000 1.130 306 G CA 0.414 45.526 45.100 0.021 0.000 0.784 306 G HN 0.481 nan 8.290 nan 0.000 0.543 307 G N -0.201 108.611 108.800 0.019 0.000 2.593 307 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.237 307 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.237 307 G C -0.338 174.580 174.900 0.029 0.000 1.312 307 G CA -0.174 44.944 45.100 0.029 0.000 0.896 307 G HN 0.503 nan 8.290 nan 0.000 0.574 308 E N -0.193 120.042 120.200 0.058 0.000 2.343 308 E HA 0.381 4.729 4.350 -0.002 0.000 0.269 308 E C 1.392 178.045 176.600 0.087 0.000 1.047 308 E CA -0.496 55.951 56.400 0.078 0.000 0.874 308 E CB 1.518 31.293 29.700 0.125 0.000 1.033 308 E HN 0.513 nan 8.360 nan 0.000 0.409 309 L N 3.815 125.076 121.223 0.064 0.000 2.127 309 L HA -0.183 4.155 4.340 -0.002 0.000 0.211 309 L C 1.727 178.662 176.870 0.109 0.000 1.089 309 L CA 1.567 56.443 54.840 0.061 0.000 0.757 309 L CB -0.590 41.494 42.059 0.042 0.000 0.899 309 L HN 0.708 nan 8.230 nan 0.000 0.434 310 F N 0.880 120.842 119.950 0.019 0.000 2.085 310 F HA -0.350 4.175 4.527 -0.002 0.000 0.299 310 F C 2.204 178.019 175.800 0.026 0.000 1.096 310 F CA 2.428 60.443 58.000 0.025 0.000 1.227 310 F CB -0.486 38.527 39.000 0.023 0.000 0.983 310 F HN 0.285 nan 8.300 nan 0.000 0.482 311 D N -0.083 120.387 120.400 0.117 0.000 2.264 311 D HA -0.126 4.513 4.640 -0.002 0.000 0.208 311 D C 1.893 178.168 176.300 -0.041 0.000 0.966 311 D CA 0.767 54.784 54.000 0.029 0.000 0.864 311 D CB -0.167 40.702 40.800 0.116 0.000 0.933 311 D HN 0.340 nan 8.370 nan 0.000 0.499 312 K N 0.659 121.047 120.400 -0.020 0.000 2.365 312 K HA 0.008 4.327 4.320 -0.002 0.000 0.197 312 K C 1.868 178.432 176.600 -0.060 0.000 1.042 312 K CA 0.291 56.574 56.287 -0.007 0.000 0.987 312 K CB 0.378 32.920 32.500 0.071 0.000 0.779 312 K HN 0.238 nan 8.250 nan 0.000 0.484 313 V N -3.143 116.688 119.914 -0.139 0.000 3.432 313 V HA 0.261 4.380 4.120 -0.002 0.000 0.298 313 V C 0.776 176.721 176.094 -0.248 0.000 1.464 313 V CA -0.550 61.653 62.300 -0.163 0.000 1.046 313 V CB 0.348 32.096 31.823 -0.125 0.000 0.887 313 V HN -0.165 nan 8.190 nan 0.000 0.441 314 V N 2.428 122.124 119.914 -0.363 0.000 2.881 314 V HA 0.636 4.755 4.120 -0.002 0.000 0.303 314 V C 1.551 177.531 176.094 -0.190 0.000 1.070 314 V CA 1.350 63.411 62.300 -0.398 0.000 1.074 314 V CB 0.772 32.246 31.823 -0.582 0.000 1.012 314 V HN 1.340 nan 8.190 nan 0.000 0.482 315 G N 4.973 113.692 108.800 -0.136 0.000 2.246 315 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.273 315 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.273 315 G C 0.405 175.259 174.900 -0.077 0.000 1.055 315 G CA 0.515 45.566 45.100 -0.083 0.000 0.851 315 G HN 1.265 nan 8.290 nan 0.000 0.500 316 N N -1.703 116.948 118.700 -0.080 0.000 2.713 316 N HA -0.165 4.574 4.740 -0.002 0.000 0.251 316 N C 0.667 176.130 175.510 -0.078 0.000 1.117 316 N CA 1.960 54.971 53.050 -0.065 0.000 0.770 316 N CB -0.511 37.942 38.487 -0.057 0.000 1.137 316 N HN 0.803 nan 8.380 nan 0.000 0.566 317 K N 1.141 121.488 120.400 -0.088 0.000 2.355 317 K HA 0.172 4.490 4.320 -0.002 0.000 0.270 317 K C 0.943 177.486 176.600 -0.096 0.000 1.003 317 K CA 0.234 56.471 56.287 -0.082 0.000 0.957 317 K CB 0.716 33.171 32.500 -0.075 0.000 0.939 317 K HN 0.292 nan 8.250 nan 0.000 0.482 318 R N 2.101 122.544 120.500 -0.096 0.000 2.698 318 R HA 0.385 4.723 4.340 -0.002 0.000 0.275 318 R C -0.968 175.273 176.300 -0.098 0.000 1.001 318 R CA -0.915 55.115 56.100 -0.117 0.000 0.896 318 R CB 0.616 30.814 30.300 -0.170 0.000 1.218 318 R HN 0.321 nan 8.270 nan 0.000 0.462 319 L N 2.069 123.236 121.223 -0.095 0.000 2.418 319 L HA 0.356 4.695 4.340 -0.002 0.000 0.265 319 L C 0.487 177.295 176.870 -0.104 0.000 1.143 319 L CA -0.742 54.046 54.840 -0.086 0.000 0.809 319 L CB 0.538 42.548 42.059 -0.082 0.000 1.124 319 L HN 0.497 nan 8.230 nan 0.000 0.456 320 K N 1.186 121.529 120.400 -0.096 0.000 2.414 320 K HA -0.065 4.254 4.320 -0.002 0.000 0.272 320 K C 0.925 177.483 176.600 -0.071 0.000 0.993 320 K CA -0.003 56.235 56.287 -0.082 0.000 0.964 320 K CB 0.658 33.114 32.500 -0.072 0.000 0.925 320 K HN 0.588 nan 8.250 nan 0.000 0.487 321 E N 2.240 122.420 120.200 -0.033 0.000 2.097 321 E HA -0.295 4.053 4.350 -0.002 0.000 0.196 321 E C 1.788 178.430 176.600 0.070 0.000 1.000 321 E CA 1.593 58.029 56.400 0.060 0.000 0.804 321 E CB 0.007 29.772 29.700 0.108 0.000 0.740 321 E HN 0.721 nan 8.360 nan 0.000 0.454 322 A N 0.098 122.907 122.820 -0.018 0.000 1.908 322 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 322 A C 2.384 179.878 177.584 -0.151 0.000 1.181 322 A CA 2.203 54.187 52.037 -0.087 0.000 0.627 322 A CB -0.967 17.985 19.000 -0.080 0.000 0.818 322 A HN 0.367 nan 8.150 nan 0.000 0.445 323 T N -0.933 113.506 114.554 -0.192 0.000 2.812 323 T HA -0.145 4.203 4.350 -0.002 0.000 0.264 323 T C 1.904 176.323 174.700 -0.470 0.000 1.042 323 T CA 1.354 63.214 62.100 -0.400 0.000 1.140 323 T CB -0.677 67.942 68.868 -0.416 0.000 0.870 323 T HN 0.587 nan 8.240 nan 0.000 0.445 324 C N 1.495 120.683 119.300 -0.185 0.000 2.401 324 C HA -0.082 4.377 4.460 -0.002 0.000 0.276 324 C C 2.742 177.832 174.990 0.167 0.000 1.233 324 C CA 0.695 59.736 59.018 0.039 0.000 1.753 324 C CB -0.772 27.061 27.740 0.155 0.000 2.029 324 C HN 0.567 nan 8.230 nan 0.000 0.478 325 K N 0.250 120.640 120.400 -0.017 0.000 2.057 325 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 325 K C 1.996 178.525 176.600 -0.119 0.000 1.050 325 K CA 1.141 57.199 56.287 -0.382 0.000 0.935 325 K CB -0.306 31.659 32.500 -0.891 0.000 0.715 325 K HN 0.365 nan 8.250 nan 0.000 0.439 326 L N 0.753 121.923 121.223 -0.088 0.000 1.994 326 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 326 L C 2.047 179.059 176.870 0.237 0.000 1.071 326 L CA 1.770 56.636 54.840 0.043 0.000 0.745 326 L CB -0.857 41.206 42.059 0.006 0.000 0.892 326 L HN 0.178 nan 8.230 nan 0.000 0.431 327 Y N -0.985 119.375 120.300 0.101 0.000 2.097 327 Y HA -0.258 4.291 4.550 -0.002 0.000 0.282 327 Y C 2.575 178.555 175.900 0.134 0.000 1.152 327 Y CA 1.275 59.440 58.100 0.108 0.000 1.136 327 Y CB -1.528 37.006 38.460 0.122 0.000 0.975 327 Y HN 0.250 nan 8.280 nan 0.000 0.498 328 F N -0.436 119.653 119.950 0.232 0.000 2.134 328 F HA -0.268 4.258 4.527 -0.002 0.000 0.299 328 F C 2.535 178.412 175.800 0.128 0.000 1.097 328 F CA 1.164 59.274 58.000 0.184 0.000 1.264 328 F CB -0.947 38.228 39.000 0.292 0.000 1.001 328 F HN 0.079 nan 8.300 nan 0.000 0.479 329 Y N 1.319 121.615 120.300 -0.008 0.000 2.114 329 Y HA -0.328 4.221 4.550 -0.002 0.000 0.282 329 Y C 2.385 178.107 175.900 -0.297 0.000 1.165 329 Y CA 2.373 60.366 58.100 -0.178 0.000 1.148 329 Y CB -0.866 37.473 38.460 -0.202 0.000 0.972 329 Y HN 0.255 nan 8.280 nan 0.000 0.504 330 Q N -0.801 118.796 119.800 -0.339 0.000 2.119 330 Q HA -0.174 4.165 4.340 -0.002 0.000 0.201 330 Q C 2.371 178.176 176.000 -0.326 0.000 0.972 330 Q CA 1.746 57.276 55.803 -0.453 0.000 0.847 330 Q CB -0.194 28.405 28.738 -0.232 0.000 0.903 330 Q HN 0.544 nan 8.270 nan 0.000 0.433 331 M N 0.337 119.776 119.600 -0.268 0.000 2.080 331 M HA -0.210 4.269 4.480 -0.002 0.000 0.260 331 M C 2.140 178.198 176.300 -0.403 0.000 1.068 331 M CA 1.498 56.620 55.300 -0.298 0.000 1.109 331 M CB -0.360 32.078 32.600 -0.270 0.000 1.342 331 M HN 0.227 nan 8.290 nan 0.000 0.405 332 L N 0.013 120.915 121.223 -0.536 0.000 2.017 332 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 332 L C 2.403 179.063 176.870 -0.350 0.000 1.073 332 L CA 1.190 55.765 54.840 -0.442 0.000 0.745 332 L CB -0.687 41.138 42.059 -0.391 0.000 0.894 332 L HN 0.342 nan 8.230 nan 0.000 0.432 333 L N -0.471 120.504 121.223 -0.414 0.000 2.012 333 L HA -0.246 4.092 4.340 -0.002 0.000 0.210 333 L C 2.907 179.536 176.870 -0.401 0.000 1.073 333 L CA 1.330 55.967 54.840 -0.339 0.000 0.748 333 L CB -0.866 40.981 42.059 -0.353 0.000 0.891 333 L HN 0.274 nan 8.230 nan 0.000 0.431 334 A N -0.243 122.331 122.820 -0.411 0.000 1.858 334 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 334 A C 2.317 179.733 177.584 -0.280 0.000 1.190 334 A CA 2.005 53.781 52.037 -0.434 0.000 0.617 334 A CB -0.872 17.998 19.000 -0.217 0.000 0.827 334 A HN 0.198 nan 8.150 nan 0.000 0.443 335 V N 0.128 119.869 119.914 -0.288 0.000 2.379 335 V HA -0.285 3.834 4.120 -0.002 0.000 0.245 335 V C 2.711 178.530 176.094 -0.458 0.000 1.044 335 V CA 2.149 64.232 62.300 -0.361 0.000 1.036 335 V CB -0.864 30.736 31.823 -0.372 0.000 0.664 335 V HN 0.789 nan 8.190 nan 0.000 0.453 336 Q N -0.461 119.152 119.800 -0.312 0.000 2.112 336 Q HA -0.308 4.030 4.340 -0.002 0.000 0.206 336 Q C 2.240 178.175 176.000 -0.110 0.000 0.987 336 Q CA 2.578 58.268 55.803 -0.188 0.000 0.858 336 Q CB -0.367 28.302 28.738 -0.115 0.000 0.905 336 Q HN 0.771 nan 8.270 nan 0.000 0.420 337 Y N 0.624 120.772 120.300 -0.253 0.000 2.200 337 Y HA -0.180 4.369 4.550 -0.003 0.000 0.290 337 Y C 1.788 177.627 175.900 -0.102 0.000 1.137 337 Y CA 1.485 59.475 58.100 -0.184 0.000 1.163 337 Y CB -0.155 38.086 38.460 -0.366 0.000 0.988 337 Y HN 0.104 nan 8.280 nan 0.000 0.518 338 L N -0.530 120.676 121.223 -0.027 0.000 1.989 338 L HA -0.319 4.019 4.340 -0.002 0.000 0.211 338 L C 2.440 179.324 176.870 0.024 0.000 1.071 338 L CA 2.147 56.994 54.840 0.011 0.000 0.749 338 L CB -0.931 41.199 42.059 0.117 0.000 0.890 338 L HN 0.378 nan 8.230 nan 0.000 0.431 339 H N -0.726 118.310 119.070 -0.057 0.000 2.389 339 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 339 H C 2.188 177.456 175.328 -0.100 0.000 1.081 339 H CA 0.855 56.865 56.048 -0.063 0.000 1.345 339 H CB 0.179 29.913 29.762 -0.047 0.000 1.393 339 H HN 0.413 nan 8.280 nan 0.000 0.520 340 E N 0.667 120.859 120.200 -0.014 0.000 2.118 340 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 340 E C 1.215 177.730 176.600 -0.142 0.000 0.992 340 E CA 0.654 57.002 56.400 -0.088 0.000 0.804 340 E CB 0.084 29.708 29.700 -0.126 0.000 0.741 340 E HN 0.451 nan 8.360 nan 0.000 0.458 341 N N -0.290 118.277 118.700 -0.221 0.000 2.314 341 N HA 0.018 4.756 4.740 -0.002 0.000 0.200 341 N C 0.481 175.930 175.510 -0.102 0.000 1.135 341 N CA 0.720 53.641 53.050 -0.215 0.000 0.835 341 N CB 1.284 39.542 38.487 -0.381 0.000 0.989 341 N HN 0.218 nan 8.380 nan 0.000 0.478 342 G N 1.134 109.901 108.800 -0.055 0.000 2.176 342 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.252 342 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.252 342 G C -0.190 174.712 174.900 0.003 0.000 1.024 342 G CA -0.180 44.901 45.100 -0.031 0.000 0.755 342 G HN 0.223 nan 8.290 nan 0.000 0.507 343 I N 0.515 121.116 120.570 0.051 0.000 2.433 343 I HA 0.544 4.712 4.170 -0.002 0.000 0.292 343 I C 0.470 176.704 176.117 0.195 0.000 1.001 343 I CA -1.519 59.846 61.300 0.108 0.000 1.119 343 I CB 1.603 39.689 38.000 0.143 0.000 1.289 343 I HN 0.009 nan 8.210 nan 0.000 0.438 344 I N 4.930 125.589 120.570 0.148 0.000 2.404 344 I HA 0.256 4.424 4.170 -0.002 0.000 0.293 344 I C 1.394 177.611 176.117 0.167 0.000 0.992 344 I CA -0.598 60.811 61.300 0.181 0.000 1.149 344 I CB 1.877 39.915 38.000 0.064 0.000 1.315 344 I HN 0.582 nan 8.210 nan 0.000 0.446 345 H N 6.891 126.003 119.070 0.070 0.000 2.317 345 H HA 0.060 4.615 4.556 -0.002 0.000 0.304 345 H C 0.858 176.156 175.328 -0.051 0.000 1.067 345 H CA 1.730 57.720 56.048 -0.098 0.000 1.352 345 H CB 0.477 30.099 29.762 -0.234 0.000 1.398 345 H HN 0.599 nan 8.280 nan 0.000 0.510 346 R N -0.411 120.211 120.500 0.204 0.000 3.922 346 R HA -0.178 4.161 4.340 -0.002 0.000 0.447 346 R C -0.541 175.830 176.300 0.117 0.000 1.035 346 R CA 1.141 57.318 56.100 0.130 0.000 1.289 346 R CB -1.781 28.561 30.300 0.070 0.000 1.906 346 R HN 0.369 nan 8.270 nan 0.000 0.540 347 D N 0.367 120.948 120.400 0.301 0.000 3.007 347 D HA 0.248 4.886 4.640 -0.002 0.000 0.363 347 D C -0.515 175.884 176.300 0.164 0.000 1.474 347 D CA -0.191 53.899 54.000 0.149 0.000 0.767 347 D CB 0.350 41.178 40.800 0.048 0.000 1.227 347 D HN 0.097 nan 8.370 nan 0.000 0.471 348 L N 1.947 123.185 121.223 0.025 0.000 2.410 348 L HA 0.316 4.654 4.340 -0.002 0.000 0.273 348 L C 0.535 177.393 176.870 -0.021 0.000 1.144 348 L CA 0.433 55.171 54.840 -0.170 0.000 0.863 348 L CB 0.338 42.289 42.059 -0.179 0.000 1.140 348 L HN 0.112 nan 8.230 nan 0.000 0.463 349 K N 2.252 122.642 120.400 -0.016 0.000 2.607 349 K HA 0.399 4.717 4.320 -0.002 0.000 0.287 349 K C -2.812 173.829 176.600 0.068 0.000 0.996 349 K CA -1.568 54.751 56.287 0.052 0.000 0.876 349 K CB 1.211 33.752 32.500 0.069 0.000 1.496 349 K HN -0.103 nan 8.250 nan 0.000 0.415 350 P HA -0.146 nan 4.420 nan 0.000 0.219 350 P C 0.318 177.722 177.300 0.172 0.000 1.146 350 P CA 1.305 64.502 63.100 0.162 0.000 0.808 350 P CB 0.156 31.990 31.700 0.223 0.000 0.779 351 E N -0.928 119.358 120.200 0.143 0.000 2.204 351 E HA -0.106 4.242 4.350 -0.002 0.000 0.195 351 E C 0.962 177.585 176.600 0.038 0.000 0.990 351 E CA 0.858 57.286 56.400 0.046 0.000 0.821 351 E CB -0.590 29.060 29.700 -0.083 0.000 0.750 351 E HN 0.257 nan 8.360 nan 0.000 0.477 352 N N -0.199 118.523 118.700 0.037 0.000 2.238 352 N HA 0.079 4.818 4.740 -0.002 0.000 0.222 352 N C -1.122 174.390 175.510 0.002 0.000 1.133 352 N CA 0.086 53.154 53.050 0.030 0.000 0.854 352 N CB 1.246 39.758 38.487 0.040 0.000 1.041 352 N HN -0.093 nan 8.380 nan 0.000 0.510 353 V N 1.952 121.869 119.914 0.006 0.000 2.357 353 V HA 0.430 4.548 4.120 -0.002 0.000 0.284 353 V C 0.026 176.110 176.094 -0.018 0.000 1.018 353 V CA -0.708 61.581 62.300 -0.018 0.000 0.841 353 V CB 1.830 33.636 31.823 -0.027 0.000 0.991 353 V HN -0.000 nan 8.190 nan 0.000 0.437 354 L N 5.674 126.882 121.223 -0.024 0.000 2.325 354 L HA 0.639 4.978 4.340 -0.002 0.000 0.278 354 L C -0.571 176.258 176.870 -0.068 0.000 1.023 354 L CA -0.629 54.197 54.840 -0.024 0.000 0.811 354 L CB 1.724 43.787 42.059 0.006 0.000 1.249 354 L HN 0.401 nan 8.230 nan 0.000 0.431 355 L N 1.240 122.420 121.223 -0.072 0.000 2.307 355 L HA 0.337 4.676 4.340 -0.002 0.000 0.284 355 L C 1.189 178.040 176.870 -0.032 0.000 1.023 355 L CA -0.448 54.332 54.840 -0.100 0.000 0.810 355 L CB 1.833 43.822 42.059 -0.116 0.000 1.231 355 L HN 0.787 nan 8.230 nan 0.000 0.423 356 S N 0.489 116.179 115.700 -0.017 0.000 2.447 356 S HA -0.043 4.426 4.470 -0.002 0.000 0.233 356 S C 0.766 175.376 174.600 0.018 0.000 1.006 356 S CA 0.537 58.742 58.200 0.008 0.000 0.957 356 S CB -0.070 63.141 63.200 0.018 0.000 0.773 356 S HN 0.785 nan 8.310 nan 0.000 0.507 357 S N -0.654 115.061 115.700 0.025 0.000 2.656 357 S HA 0.445 4.914 4.470 -0.002 0.000 0.273 357 S C -0.346 174.280 174.600 0.043 0.000 1.168 357 S CA -0.824 57.397 58.200 0.034 0.000 0.817 357 S CB 1.068 64.292 63.200 0.040 0.000 1.146 357 S HN 0.084 nan 8.310 nan 0.000 0.475 358 Q N 0.262 120.088 119.800 0.044 0.000 2.403 358 Q HA 0.210 4.548 4.340 -0.002 0.000 0.203 358 Q C -0.231 175.804 176.000 0.058 0.000 0.932 358 Q CA 0.308 56.140 55.803 0.049 0.000 0.945 358 Q CB 0.151 28.913 28.738 0.040 0.000 1.045 358 Q HN 0.554 nan 8.270 nan 0.000 0.511 359 E N 0.682 120.919 120.200 0.062 0.000 2.383 359 E HA -0.052 4.297 4.350 -0.002 0.000 0.264 359 E C 0.280 176.943 176.600 0.105 0.000 1.050 359 E CA 0.151 56.592 56.400 0.068 0.000 0.896 359 E CB 0.759 30.496 29.700 0.061 0.000 0.982 359 E HN 0.225 nan 8.360 nan 0.000 0.424 360 E N 0.845 121.102 120.200 0.095 0.000 2.072 360 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 360 E C -0.391 176.306 176.600 0.162 0.000 0.985 360 E CA 0.809 57.282 56.400 0.120 0.000 0.801 360 E CB 0.254 29.976 29.700 0.037 0.000 0.750 360 E HN 0.355 nan 8.360 nan 0.000 0.452 361 D N 0.691 121.157 120.400 0.111 0.000 2.374 361 D HA 0.087 4.725 4.640 -0.002 0.000 0.240 361 D C -0.281 176.119 176.300 0.167 0.000 1.229 361 D CA 0.106 54.184 54.000 0.130 0.000 0.895 361 D CB 0.251 41.094 40.800 0.072 0.000 1.046 361 D HN 0.155 nan 8.370 nan 0.000 0.498 362 C N 0.659 120.115 119.300 0.260 0.000 3.323 362 C HA 0.658 5.117 4.460 -0.002 0.000 0.324 362 C C -0.418 174.690 174.990 0.197 0.000 1.428 362 C CA -1.149 57.977 59.018 0.182 0.000 1.368 362 C CB 0.371 28.186 27.740 0.126 0.000 1.731 362 C HN 0.414 nan 8.230 nan 0.000 0.455 363 L N 1.940 123.239 121.223 0.126 0.000 2.395 363 L HA 0.609 4.948 4.340 -0.002 0.000 0.269 363 L C 0.102 176.992 176.870 0.033 0.000 1.133 363 L CA -0.261 54.660 54.840 0.135 0.000 0.812 363 L CB 1.132 43.257 42.059 0.110 0.000 1.125 363 L HN 0.784 nan 8.230 nan 0.000 0.452 364 I N -0.186 120.394 120.570 0.016 0.000 2.693 364 I HA 0.594 4.763 4.170 -0.002 0.000 0.303 364 I C -0.932 175.181 176.117 -0.008 0.000 1.025 364 I CA -0.627 60.629 61.300 -0.072 0.000 1.086 364 I CB 1.831 39.714 38.000 -0.194 0.000 1.268 364 I HN 0.407 nan 8.210 nan 0.000 0.440 365 K N 5.170 125.563 120.400 -0.013 0.000 2.468 365 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 365 K C -1.315 175.302 176.600 0.030 0.000 0.932 365 K CA -0.625 55.678 56.287 0.026 0.000 0.794 365 K CB 2.576 35.100 32.500 0.041 0.000 1.241 365 K HN 0.580 nan 8.250 nan 0.000 0.428 366 I N 1.532 122.136 120.570 0.056 0.000 2.474 366 I HA 0.145 4.314 4.170 -0.002 0.000 0.287 366 I C 0.626 176.873 176.117 0.216 0.000 1.048 366 I CA 0.252 61.588 61.300 0.060 0.000 1.383 366 I CB 1.563 39.553 38.000 -0.016 0.000 1.412 366 I HN 0.602 nan 8.210 nan 0.000 0.531 367 T N 2.837 117.509 114.554 0.196 0.000 2.773 367 T HA 0.285 4.634 4.350 -0.002 0.000 0.278 367 T C -1.141 173.741 174.700 0.302 0.000 1.011 367 T CA -0.267 62.014 62.100 0.302 0.000 1.014 367 T CB 1.083 70.051 68.868 0.166 0.000 1.293 367 T HN 0.744 nan 8.240 nan 0.000 0.554 368 D N 0.323 120.898 120.400 0.291 0.000 4.044 368 D HA -0.154 4.484 4.640 -0.002 0.000 0.242 368 D C -0.603 175.670 176.300 -0.044 0.000 1.076 368 D CA 0.412 54.510 54.000 0.163 0.000 1.171 368 D CB -1.282 39.588 40.800 0.118 0.000 0.866 368 D HN 0.403 nan 8.370 nan 0.000 0.413 369 F N 0.847 120.719 119.950 -0.131 0.000 2.660 369 F HA 0.372 4.897 4.527 -0.002 0.000 0.297 369 F C 2.278 177.942 175.800 -0.226 0.000 1.132 369 F CA 0.204 58.050 58.000 -0.257 0.000 1.372 369 F CB 0.437 39.338 39.000 -0.165 0.000 1.003 369 F HN 0.384 nan 8.300 nan 0.000 0.524 370 G N -0.844 107.896 108.800 -0.100 0.000 2.470 370 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.220 370 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.220 370 G C 1.307 175.969 174.900 -0.397 0.000 1.121 370 G CA 0.682 45.641 45.100 -0.235 0.000 0.766 370 G HN 0.437 nan 8.290 nan 0.000 0.553 371 H N -0.072 118.915 119.070 -0.139 0.000 2.672 371 H HA 0.177 4.731 4.556 -0.002 0.000 0.277 371 H C 1.126 176.388 175.328 -0.111 0.000 1.074 371 H CA 0.337 56.322 56.048 -0.105 0.000 1.173 371 H CB 0.329 30.041 29.762 -0.083 0.000 1.558 371 H HN 0.405 nan 8.280 nan 0.000 0.539 372 S N 1.887 117.549 115.700 -0.063 0.000 2.584 372 S HA 0.261 4.730 4.470 -0.002 0.000 0.270 372 S C 0.342 174.952 174.600 0.017 0.000 1.346 372 S CA -0.668 57.516 58.200 -0.027 0.000 1.018 372 S CB 1.625 64.865 63.200 0.067 0.000 0.899 372 S HN 0.525 nan 8.310 nan 0.000 0.542 373 K N 0.410 120.831 120.400 0.036 0.000 2.464 373 K HA 0.639 4.958 4.320 -0.002 0.000 0.253 373 K C -1.530 175.086 176.600 0.027 0.000 0.933 373 K CA -0.867 55.434 56.287 0.023 0.000 0.801 373 K CB 1.230 33.739 32.500 0.015 0.000 1.271 373 K HN 0.609 nan 8.250 nan 0.000 0.430 374 I N 4.205 124.781 120.570 0.010 0.000 2.315 374 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 374 I C -0.255 175.857 176.117 -0.008 0.000 1.006 374 I CA -0.930 60.372 61.300 0.003 0.000 1.265 374 I CB 0.887 38.883 38.000 -0.007 0.000 1.387 374 I HN 0.442 nan 8.210 nan 0.000 0.475 375 L N 6.098 127.313 121.223 -0.014 0.000 2.417 375 L HA 0.688 5.027 4.340 -0.002 0.000 0.268 375 L C 0.823 177.677 176.870 -0.025 0.000 1.158 375 L CA 0.019 54.844 54.840 -0.026 0.000 0.819 375 L CB 0.616 42.650 42.059 -0.043 0.000 1.112 375 L HN 0.815 nan 8.230 nan 0.000 0.458 376 G N 0.872 109.658 108.800 -0.024 0.000 2.427 376 G HA2 0.142 4.100 3.960 -0.002 0.000 0.306 376 G HA3 0.142 4.100 3.960 -0.002 0.000 0.306 376 G C -1.656 173.233 174.900 -0.018 0.000 1.280 376 G CA -0.675 44.412 45.100 -0.022 0.000 0.837 376 G HN 0.501 nan 8.290 nan 0.000 0.482 377 E N 0.721 120.912 120.200 -0.015 0.000 2.417 377 E HA 0.358 4.706 4.350 -0.002 0.000 0.261 377 E C 0.760 177.355 176.600 -0.009 0.000 1.000 377 E CA 0.189 56.582 56.400 -0.011 0.000 0.919 377 E CB 0.318 30.013 29.700 -0.009 0.000 0.955 377 E HN 0.584 nan 8.360 nan 0.000 0.455 378 T N 1.254 115.804 114.554 -0.007 0.000 2.874 378 T HA 0.161 4.510 4.350 -0.002 0.000 0.281 378 T C 1.209 175.908 174.700 -0.001 0.000 0.994 378 T CA -0.576 61.522 62.100 -0.004 0.000 1.015 378 T CB 1.614 70.481 68.868 -0.002 0.000 1.028 378 T HN 0.332 nan 8.240 nan 0.000 0.523 379 S N 0.296 115.996 115.700 -0.000 0.000 2.370 379 S HA -0.098 4.371 4.470 -0.002 0.000 0.226 379 S C 1.863 176.466 174.600 0.004 0.000 1.033 379 S CA 0.923 59.124 58.200 0.001 0.000 1.011 379 S CB -0.685 62.516 63.200 0.002 0.000 0.852 379 S HN 0.616 nan 8.310 nan 0.000 0.457 380 L N 1.787 123.013 121.223 0.005 0.000 1.990 380 L HA -0.106 4.233 4.340 -0.002 0.000 0.213 380 L C 2.211 179.086 176.870 0.008 0.000 1.072 380 L CA 1.882 56.726 54.840 0.008 0.000 0.755 380 L CB -0.695 41.370 42.059 0.009 0.000 0.889 380 L HN 0.309 nan 8.230 nan 0.000 0.432 381 M N -1.298 118.305 119.600 0.006 0.000 2.108 381 M HA -0.235 4.243 4.480 -0.002 0.000 0.261 381 M C 2.346 178.649 176.300 0.005 0.000 1.066 381 M CA 1.769 57.072 55.300 0.005 0.000 1.107 381 M CB -0.372 32.229 32.600 0.001 0.000 1.356 381 M HN 0.184 nan 8.290 nan 0.000 0.406 382 R N -0.671 119.831 120.500 0.004 0.000 2.081 382 R HA -0.087 4.251 4.340 -0.002 0.000 0.235 382 R C 2.225 178.530 176.300 0.008 0.000 1.131 382 R CA 1.785 57.888 56.100 0.005 0.000 0.960 382 R CB -0.780 29.522 30.300 0.003 0.000 0.856 382 R HN 0.371 nan 8.270 nan 0.000 0.436 383 T N 1.793 116.353 114.554 0.010 0.000 2.708 383 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 383 T C 1.765 176.474 174.700 0.016 0.000 1.037 383 T CA 1.058 63.167 62.100 0.015 0.000 1.146 383 T CB -0.147 68.731 68.868 0.016 0.000 0.865 383 T HN 0.152 nan 8.240 nan 0.000 0.435 384 L N 0.591 121.822 121.223 0.013 0.000 2.450 384 L HA -0.060 4.278 4.340 -0.002 0.000 0.224 384 L C 2.467 179.344 176.870 0.012 0.000 1.149 384 L CA 0.270 55.118 54.840 0.013 0.000 0.816 384 L CB -0.705 41.361 42.059 0.011 0.000 0.932 384 L HN 0.415 nan 8.230 nan 0.000 0.449 385 C N -0.187 119.120 119.300 0.012 0.000 2.446 385 C HA 0.075 4.533 4.460 -0.002 0.000 0.279 385 C C 1.878 176.876 174.990 0.014 0.000 1.366 385 C CA 0.309 59.333 59.018 0.011 0.000 1.763 385 C CB -1.185 26.561 27.740 0.009 0.000 1.929 385 C HN 0.589 nan 8.230 nan 0.000 0.509 386 G N -0.358 108.454 108.800 0.019 0.000 2.531 386 G HA2 0.464 4.423 3.960 -0.002 0.000 0.281 386 G HA3 0.464 4.423 3.960 -0.002 0.000 0.281 386 G C -0.709 174.207 174.900 0.027 0.000 1.382 386 G CA 0.023 45.138 45.100 0.026 0.000 1.045 386 G HN 0.260 nan 8.290 nan 0.000 0.533 387 T N 1.639 116.214 114.554 0.036 0.000 2.799 387 T HA 0.457 4.805 4.350 -0.002 0.000 0.286 387 T C -1.657 173.066 174.700 0.038 0.000 0.973 387 T CA -0.726 61.391 62.100 0.029 0.000 1.035 387 T CB 1.891 70.774 68.868 0.026 0.000 0.932 387 T HN 0.369 nan 8.240 nan 0.000 0.469 388 P HA 0.155 nan 4.420 nan 0.000 0.244 388 P C 0.986 178.274 177.300 -0.020 0.000 1.632 388 P CA -0.144 62.966 63.100 0.017 0.000 0.944 388 P CB -0.252 31.451 31.700 0.005 0.000 1.569 389 T N -0.454 114.065 114.554 -0.059 0.000 2.685 389 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 389 T C 0.804 175.267 174.700 -0.396 0.000 1.034 389 T CA 1.777 63.718 62.100 -0.264 0.000 1.149 389 T CB -0.584 68.045 68.868 -0.398 0.000 0.860 389 T HN 0.305 nan 8.240 nan 0.000 0.449 390 Y N -0.629 119.670 120.300 -0.002 0.000 2.481 390 Y HA 0.488 5.037 4.550 -0.002 0.000 0.247 390 Y C 0.207 176.105 175.900 -0.002 0.000 1.151 390 Y CA -0.957 57.142 58.100 -0.002 0.000 1.238 390 Y CB 0.360 38.819 38.460 -0.002 0.000 1.179 390 Y HN 0.093 nan 8.280 nan 0.000 0.524 391 L N 1.247 122.530 121.223 0.100 0.000 2.326 391 L HA 0.650 4.988 4.340 -0.002 0.000 0.278 391 L C 0.424 177.314 176.870 0.033 0.000 1.092 391 L CA -0.756 54.123 54.840 0.064 0.000 0.810 391 L CB 0.520 42.606 42.059 0.046 0.000 1.153 391 L HN 0.125 nan 8.230 nan 0.000 0.439 392 A N 7.287 130.126 122.820 0.031 0.000 2.462 392 A HA 0.412 4.730 4.320 -0.002 0.000 0.243 392 A C -1.570 176.020 177.584 0.009 0.000 1.076 392 A CA -0.806 51.242 52.037 0.018 0.000 0.773 392 A CB -0.371 18.640 19.000 0.018 0.000 1.010 392 A HN 0.775 nan 8.150 nan 0.000 0.493 393 P HA -0.215 nan 4.420 nan 0.000 0.218 393 P C 1.070 178.369 177.300 -0.002 0.000 1.148 393 P CA 1.555 64.654 63.100 -0.002 0.000 0.822 393 P CB 0.069 31.766 31.700 -0.005 0.000 0.784 394 E N 0.366 120.565 120.200 -0.001 0.000 2.268 394 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 394 E C 1.831 178.430 176.600 -0.001 0.000 0.995 394 E CA 1.003 57.401 56.400 -0.003 0.000 0.836 394 E CB -1.359 28.339 29.700 -0.003 0.000 0.763 394 E HN 0.122 nan 8.360 nan 0.000 0.491 395 V N 1.703 121.619 119.914 0.003 0.000 2.379 395 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 395 V C 2.649 178.746 176.094 0.005 0.000 1.044 395 V CA 1.241 63.545 62.300 0.006 0.000 1.036 395 V CB -0.537 31.292 31.823 0.010 0.000 0.664 395 V HN 0.162 nan 8.190 nan 0.000 0.453 396 L N -0.321 120.904 121.223 0.003 0.000 2.046 396 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 396 L C 2.500 179.369 176.870 -0.001 0.000 1.077 396 L CA 1.066 55.907 54.840 0.002 0.000 0.747 396 L CB -0.679 41.380 42.059 -0.000 0.000 0.896 396 L HN 0.187 nan 8.230 nan 0.000 0.432 397 V N -0.010 119.902 119.914 -0.004 0.000 2.332 397 V HA -0.292 3.826 4.120 -0.002 0.000 0.248 397 V C 2.693 178.782 176.094 -0.008 0.000 1.055 397 V CA 2.029 64.324 62.300 -0.008 0.000 1.038 397 V CB -0.704 31.113 31.823 -0.010 0.000 0.651 397 V HN 0.668 nan 8.190 nan 0.000 0.450 398 S N -0.276 115.421 115.700 -0.004 0.000 2.469 398 S HA -0.146 4.323 4.470 -0.002 0.000 0.238 398 S C 1.858 176.460 174.600 0.004 0.000 0.998 398 S CA 1.435 59.634 58.200 -0.002 0.000 0.957 398 S CB -0.538 62.663 63.200 0.001 0.000 0.764 398 S HN 0.345 nan 8.310 nan 0.000 0.514 399 V N 2.201 122.118 119.914 0.006 0.000 2.469 399 V HA -0.087 4.032 4.120 -0.002 0.000 0.251 399 V C 2.885 178.986 176.094 0.013 0.000 1.064 399 V CA 1.749 64.057 62.300 0.013 0.000 1.066 399 V CB -1.663 30.166 31.823 0.011 0.000 0.667 399 V HN 0.680 nan 8.190 nan 0.000 0.461 400 G N 0.127 108.926 108.800 -0.002 0.000 2.432 400 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.219 400 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.219 400 G C 1.508 176.388 174.900 -0.034 0.000 1.135 400 G CA 1.664 46.753 45.100 -0.017 0.000 0.767 400 G HN 0.613 nan 8.290 nan 0.000 0.550 401 T N -2.523 112.018 114.554 -0.022 0.000 3.040 401 T HA 0.638 4.987 4.350 -0.002 0.000 0.266 401 T C 1.099 175.834 174.700 0.060 0.000 1.005 401 T CA 0.397 62.475 62.100 -0.035 0.000 0.906 401 T CB 0.500 69.339 68.868 -0.048 0.000 1.082 401 T HN 0.382 nan 8.240 nan 0.000 0.531 402 A N 0.901 123.765 122.820 0.074 0.000 2.466 402 A HA 0.543 4.862 4.320 -0.002 0.000 0.238 402 A C 1.705 179.390 177.584 0.168 0.000 1.074 402 A CA 0.384 52.476 52.037 0.091 0.000 0.774 402 A CB -0.991 18.041 19.000 0.052 0.000 1.015 402 A HN 1.504 nan 8.150 nan 0.000 0.498 403 G N -0.876 107.985 108.800 0.101 0.000 2.143 403 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.249 403 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.249 403 G C 0.075 174.928 174.900 -0.078 0.000 0.981 403 G CA 0.919 46.031 45.100 0.019 0.000 0.665 403 G HN 0.867 nan 8.290 nan 0.000 0.528 404 Y N 0.488 120.769 120.300 -0.032 0.000 2.681 404 Y HA 0.280 4.829 4.550 -0.002 0.000 0.267 404 Y C 1.867 177.742 175.900 -0.042 0.000 1.166 404 Y CA -0.259 57.822 58.100 -0.032 0.000 1.209 404 Y CB 0.242 38.695 38.460 -0.011 0.000 1.161 404 Y HN 0.203 nan 8.280 nan 0.000 0.534 405 N N 0.781 119.492 118.700 0.018 0.000 2.289 405 N HA -0.162 4.576 4.740 -0.002 0.000 0.184 405 N C 2.029 177.510 175.510 -0.048 0.000 1.016 405 N CA 1.031 54.078 53.050 -0.004 0.000 0.872 405 N CB -0.117 38.359 38.487 -0.018 0.000 0.973 405 N HN 0.554 nan 8.380 nan 0.000 0.433 406 R N 0.864 121.263 120.500 -0.168 0.000 2.152 406 R HA 0.071 4.410 4.340 -0.002 0.000 0.232 406 R C 1.851 178.082 176.300 -0.115 0.000 1.117 406 R CA 1.279 57.163 56.100 -0.359 0.000 0.981 406 R CB -0.422 29.391 30.300 -0.812 0.000 0.870 406 R HN 0.017 nan 8.270 nan 0.000 0.451 407 A N 2.026 124.856 122.820 0.016 0.000 2.070 407 A HA -0.087 4.231 4.320 -0.002 0.000 0.220 407 A C 2.397 180.097 177.584 0.194 0.000 1.159 407 A CA 1.420 53.550 52.037 0.156 0.000 0.656 407 A CB -0.557 18.578 19.000 0.225 0.000 0.800 407 A HN 0.366 nan 8.150 nan 0.000 0.453 408 V N -2.138 117.857 119.914 0.136 0.000 2.490 408 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 408 V C 1.681 177.913 176.094 0.229 0.000 1.061 408 V CA 2.396 64.788 62.300 0.153 0.000 1.064 408 V CB -0.764 31.103 31.823 0.074 0.000 0.670 408 V HN 0.386 nan 8.190 nan 0.000 0.461 409 D N 0.077 120.612 120.400 0.226 0.000 2.149 409 D HA -0.077 4.562 4.640 -0.002 0.000 0.201 409 D C 2.166 178.607 176.300 0.235 0.000 0.972 409 D CA 1.767 55.908 54.000 0.235 0.000 0.835 409 D CB -0.389 40.598 40.800 0.312 0.000 0.966 409 D HN 0.587 nan 8.370 nan 0.000 0.476 410 C N 0.676 120.144 119.300 0.280 0.000 2.440 410 C HA -0.098 4.360 4.460 -0.002 0.000 0.278 410 C C 2.475 177.633 174.990 0.280 0.000 1.295 410 C CA -0.270 58.908 59.018 0.268 0.000 1.738 410 C CB -0.985 26.927 27.740 0.286 0.000 1.987 410 C HN 0.510 nan 8.230 nan 0.000 0.492 411 W N 1.911 123.294 121.300 0.140 0.000 2.332 411 W HA -0.186 4.473 4.660 -0.003 0.000 0.321 411 W C 2.305 178.901 176.519 0.127 0.000 1.219 411 W CA 2.048 59.466 57.345 0.123 0.000 1.277 411 W CB -0.813 28.700 29.460 0.088 0.000 1.161 411 W HN 0.298 nan 8.180 nan 0.000 0.476 412 S N 1.525 117.423 115.700 0.330 0.000 2.374 412 S HA -0.240 4.228 4.470 -0.002 0.000 0.227 412 S C 1.967 176.634 174.600 0.112 0.000 1.037 412 S CA 1.848 60.170 58.200 0.202 0.000 1.024 412 S CB -0.852 62.463 63.200 0.191 0.000 0.861 412 S HN 0.283 nan 8.310 nan 0.000 0.456 413 L N 0.934 122.247 121.223 0.150 0.000 2.042 413 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 413 L C 2.821 179.837 176.870 0.244 0.000 1.076 413 L CA 1.281 56.275 54.840 0.257 0.000 0.749 413 L CB -1.267 40.950 42.059 0.263 0.000 0.893 413 L HN 0.446 nan 8.230 nan 0.000 0.432 414 G N -0.331 108.510 108.800 0.069 0.000 2.476 414 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.218 414 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.218 414 G C 1.561 176.347 174.900 -0.191 0.000 1.164 414 G CA 1.151 46.171 45.100 -0.134 0.000 0.768 414 G HN 0.227 nan 8.290 nan 0.000 0.560 415 V N 1.095 120.884 119.914 -0.209 0.000 2.358 415 V HA -0.131 3.987 4.120 -0.002 0.000 0.246 415 V C 2.788 178.871 176.094 -0.019 0.000 1.047 415 V CA 1.513 63.727 62.300 -0.143 0.000 1.035 415 V CB -0.421 31.367 31.823 -0.059 0.000 0.658 415 V HN 0.399 nan 8.190 nan 0.000 0.452 416 I N -0.411 120.181 120.570 0.037 0.000 2.163 416 I HA -0.273 3.895 4.170 -0.002 0.000 0.243 416 I C 2.444 178.575 176.117 0.023 0.000 1.085 416 I CA 1.546 62.891 61.300 0.076 0.000 1.347 416 I CB -0.437 37.653 38.000 0.150 0.000 1.044 416 I HN 0.309 nan 8.210 nan 0.000 0.408 417 L N 0.554 121.731 121.223 -0.077 0.000 2.012 417 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 417 L C 2.343 179.078 176.870 -0.226 0.000 1.073 417 L CA 1.777 56.418 54.840 -0.330 0.000 0.748 417 L CB -0.901 40.646 42.059 -0.853 0.000 0.891 417 L HN 0.164 nan 8.230 nan 0.000 0.431 418 F N -0.110 119.665 119.950 -0.291 0.000 2.065 418 F HA -0.317 4.208 4.527 -0.003 0.000 0.298 418 F C 2.268 177.883 175.800 -0.307 0.000 1.112 418 F CA 2.197 60.062 58.000 -0.225 0.000 1.212 418 F CB -0.151 38.677 39.000 -0.286 0.000 0.975 418 F HN 0.088 nan 8.300 nan 0.000 0.476 419 I N -0.864 119.746 120.570 0.067 0.000 2.226 419 I HA -0.368 3.801 4.170 -0.002 0.000 0.245 419 I C 2.537 178.559 176.117 -0.159 0.000 1.100 419 I CA 1.188 62.461 61.300 -0.045 0.000 1.374 419 I CB -0.693 37.307 38.000 0.001 0.000 1.057 419 I HN 0.304 nan 8.210 nan 0.000 0.413 420 C N 0.606 119.831 119.300 -0.125 0.000 2.413 420 C HA -0.160 4.299 4.460 -0.002 0.000 0.276 420 C C 2.711 177.556 174.990 -0.242 0.000 1.236 420 C CA 0.750 59.697 59.018 -0.118 0.000 1.735 420 C CB -1.012 26.716 27.740 -0.021 0.000 2.031 420 C HN 0.452 nan 8.230 nan 0.000 0.474 421 L N 1.084 122.074 121.223 -0.389 0.000 2.156 421 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 421 L C 2.538 178.924 176.870 -0.807 0.000 1.095 421 L CA 1.882 56.384 54.840 -0.563 0.000 0.770 421 L CB -0.387 41.255 42.059 -0.696 0.000 0.914 421 L HN 0.521 nan 8.230 nan 0.000 0.439 422 S N -1.805 113.337 115.700 -0.929 0.000 2.520 422 S HA 0.195 4.663 4.470 -0.002 0.000 0.219 422 S C 1.559 175.891 174.600 -0.447 0.000 1.028 422 S CA 0.418 58.007 58.200 -1.017 0.000 0.921 422 S CB 0.873 63.136 63.200 -1.563 0.000 0.844 422 S HN 0.408 nan 8.310 nan 0.000 0.495 423 G N 1.066 109.673 108.800 -0.321 0.000 2.155 423 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.257 423 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.257 423 G C -0.111 174.788 174.900 -0.001 0.000 0.983 423 G CA 0.871 45.887 45.100 -0.140 0.000 0.676 423 G HN 1.322 nan 8.290 nan 0.000 0.528 424 Y N -1.800 118.461 120.300 -0.066 0.000 2.562 424 Y HA 0.798 5.346 4.550 -0.004 0.000 0.345 424 Y C -2.934 173.066 175.900 0.167 0.000 1.045 424 Y CA -3.037 55.078 58.100 0.026 0.000 1.028 424 Y CB 1.240 39.712 38.460 0.019 0.000 1.297 424 Y HN 0.047 nan 8.280 nan 0.000 0.463 425 P HA 0.203 nan 4.420 nan 0.000 0.279 425 P C -2.333 174.844 177.300 -0.205 0.000 1.239 425 P CA -1.757 61.341 63.100 -0.004 0.000 0.789 425 P CB 1.667 33.406 31.700 0.065 0.000 0.933 426 P HA -0.058 nan 4.420 nan 0.000 0.218 426 P C -0.187 176.556 177.300 -0.928 0.000 1.149 426 P CA 1.355 63.521 63.100 -1.557 0.000 0.817 426 P CB 0.094 30.345 31.700 -2.415 0.000 0.785 427 F N 0.270 120.170 119.950 -0.083 0.000 2.499 427 F HA 0.474 4.999 4.527 -0.003 0.000 0.333 427 F C 0.487 176.332 175.800 0.075 0.000 1.138 427 F CA -0.645 57.379 58.000 0.040 0.000 0.945 427 F CB 1.962 41.008 39.000 0.077 0.000 1.181 427 F HN -0.150 nan 8.300 nan 0.000 0.435 428 S N 1.022 116.868 115.700 0.243 0.000 2.567 428 S HA 0.322 4.791 4.470 -0.002 0.000 0.270 428 S C -0.490 174.217 174.600 0.179 0.000 1.152 428 S CA -0.978 57.340 58.200 0.197 0.000 0.835 428 S CB 1.575 64.886 63.200 0.184 0.000 1.115 428 S HN 0.657 nan 8.310 nan 0.000 0.459 429 E N 0.111 120.403 120.200 0.153 0.000 2.476 429 E HA 0.032 4.380 4.350 -0.002 0.000 0.191 429 E C -0.195 176.477 176.600 0.121 0.000 1.064 429 E CA 0.058 56.530 56.400 0.119 0.000 0.866 429 E CB -0.213 29.541 29.700 0.090 0.000 0.952 429 E HN 0.652 nan 8.360 nan 0.000 0.492 430 H N 1.761 120.869 119.070 0.064 0.000 2.899 430 H HA 0.068 4.622 4.556 -0.003 0.000 0.303 430 H C -0.012 175.337 175.328 0.035 0.000 1.042 430 H CA 0.077 56.153 56.048 0.046 0.000 1.479 430 H CB 0.057 29.847 29.762 0.046 0.000 1.493 430 H HN -0.058 nan 8.280 nan 0.000 0.534 431 R N 2.699 122.925 120.500 -0.456 0.000 3.251 431 R HA -0.204 4.135 4.340 -0.002 0.000 0.249 431 R C -0.584 175.648 176.300 -0.114 0.000 0.949 431 R CA 1.146 57.047 56.100 -0.330 0.000 0.645 431 R CB -1.931 28.098 30.300 -0.453 0.000 1.065 431 R HN 0.727 nan 8.270 nan 0.000 0.452 432 T N -2.009 112.514 114.554 -0.052 0.000 2.889 432 T HA 0.326 4.674 4.350 -0.002 0.000 0.315 432 T C 0.299 175.000 174.700 0.003 0.000 1.291 432 T CA -0.638 61.460 62.100 -0.003 0.000 1.028 432 T CB 2.035 70.926 68.868 0.040 0.000 1.235 432 T HN 0.292 nan 8.240 nan 0.000 0.491 433 Q N 1.032 120.836 119.800 0.008 0.000 2.352 433 Q HA 0.320 4.659 4.340 -0.002 0.000 0.212 433 Q C 0.585 176.595 176.000 0.018 0.000 0.888 433 Q CA -0.044 55.764 55.803 0.009 0.000 0.934 433 Q CB 0.961 29.701 28.738 0.002 0.000 1.093 433 Q HN 0.458 nan 8.270 nan 0.000 0.523 434 V N 2.048 121.979 119.914 0.028 0.000 2.530 434 V HA 0.144 4.262 4.120 -0.002 0.000 0.282 434 V C 0.132 176.251 176.094 0.042 0.000 1.048 434 V CA -0.373 61.947 62.300 0.033 0.000 0.997 434 V CB 1.224 33.073 31.823 0.043 0.000 0.987 434 V HN 0.388 nan 8.190 nan 0.000 0.477 435 S N 6.354 122.072 115.700 0.030 0.000 2.568 435 S HA 0.059 4.527 4.470 -0.002 0.000 0.282 435 S C 0.953 175.578 174.600 0.043 0.000 1.338 435 S CA -0.039 58.179 58.200 0.030 0.000 1.045 435 S CB 1.047 64.255 63.200 0.013 0.000 0.873 435 S HN 0.888 nan 8.310 nan 0.000 0.516 436 L N 2.283 123.537 121.223 0.053 0.000 2.043 436 L HA -0.124 4.215 4.340 -0.002 0.000 0.212 436 L C 2.552 179.428 176.870 0.010 0.000 1.075 436 L CA 2.305 57.185 54.840 0.067 0.000 0.752 436 L CB -1.052 41.050 42.059 0.073 0.000 0.891 436 L HN 1.007 nan 8.230 nan 0.000 0.432 437 K N -1.018 119.373 120.400 -0.014 0.000 2.057 437 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 437 K C 1.685 178.243 176.600 -0.069 0.000 1.049 437 K CA 1.859 58.112 56.287 -0.057 0.000 0.931 437 K CB -0.178 32.294 32.500 -0.047 0.000 0.714 437 K HN 0.360 nan 8.250 nan 0.000 0.440 438 D N 0.651 121.031 120.400 -0.033 0.000 2.183 438 D HA -0.120 4.518 4.640 -0.002 0.000 0.203 438 D C 2.012 178.301 176.300 -0.019 0.000 0.969 438 D CA 0.962 54.945 54.000 -0.028 0.000 0.842 438 D CB -0.049 40.747 40.800 -0.007 0.000 0.957 438 D HN 0.374 nan 8.370 nan 0.000 0.484 439 Q N 0.049 119.859 119.800 0.017 0.000 2.061 439 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 439 Q C 2.383 178.339 176.000 -0.073 0.000 0.984 439 Q CA 0.946 56.804 55.803 0.091 0.000 0.846 439 Q CB -0.005 28.881 28.738 0.246 0.000 0.902 439 Q HN 0.338 nan 8.270 nan 0.000 0.421 440 I N 0.459 120.851 120.570 -0.296 0.000 2.193 440 I HA -0.243 3.926 4.170 -0.002 0.000 0.240 440 I C 2.667 178.576 176.117 -0.346 0.000 1.084 440 I CA 1.574 62.517 61.300 -0.595 0.000 1.365 440 I CB -0.538 37.155 38.000 -0.511 0.000 1.064 440 I HN 0.340 nan 8.210 nan 0.000 0.410 441 T N -1.811 112.602 114.554 -0.235 0.000 2.915 441 T HA -0.136 4.213 4.350 -0.002 0.000 0.269 441 T C 1.869 176.508 174.700 -0.102 0.000 1.071 441 T CA 1.323 63.312 62.100 -0.185 0.000 1.132 441 T CB -0.598 68.185 68.868 -0.141 0.000 0.878 441 T HN 0.436 nan 8.240 nan 0.000 0.479 442 S N 0.688 116.354 115.700 -0.057 0.000 2.496 442 S HA 0.354 4.822 4.470 -0.002 0.000 0.224 442 S C 2.038 176.665 174.600 0.046 0.000 0.996 442 S CA 0.520 58.715 58.200 -0.009 0.000 0.927 442 S CB -0.891 62.309 63.200 0.000 0.000 0.774 442 S HN 1.314 nan 8.310 nan 0.000 0.524 443 G N 1.329 110.188 108.800 0.098 0.000 2.153 443 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.252 443 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.252 443 G C -0.069 175.017 174.900 0.311 0.000 0.994 443 G CA 0.394 45.672 45.100 0.298 0.000 0.698 443 G HN 0.595 nan 8.290 nan 0.000 0.521 444 K N 0.953 121.489 120.400 0.225 0.000 2.180 444 K HA 0.400 4.718 4.320 -0.002 0.000 0.250 444 K C 0.673 177.369 176.600 0.160 0.000 1.135 444 K CA -0.710 55.605 56.287 0.047 0.000 1.037 444 K CB -0.061 32.445 32.500 0.010 0.000 1.624 444 K HN 0.577 nan 8.250 nan 0.000 0.382 445 Y N -0.657 119.759 120.300 0.193 0.000 2.426 445 Y HA 0.091 4.638 4.550 -0.005 0.000 0.344 445 Y C 0.440 176.337 175.900 -0.005 0.000 1.256 445 Y CA -1.404 56.563 58.100 -0.222 0.000 1.451 445 Y CB 0.259 38.348 38.460 -0.618 0.000 1.342 445 Y HN 0.267 nan 8.280 nan 0.000 0.600 446 N N 2.171 120.992 118.700 0.202 0.000 2.415 446 N HA 0.054 4.793 4.740 -0.002 0.000 0.250 446 N C -1.909 174.003 175.510 0.671 0.000 1.127 446 N CA -0.402 52.859 53.050 0.353 0.000 0.945 446 N CB -0.579 38.099 38.487 0.318 0.000 1.196 446 N HN 0.620 nan 8.380 nan 0.000 0.499 447 F N 5.119 125.292 119.950 0.373 0.000 2.371 447 F HA 0.468 4.995 4.527 0.000 0.000 0.363 447 F C -0.236 175.728 175.800 0.274 0.000 1.122 447 F CA -1.031 57.188 58.000 0.364 0.000 1.129 447 F CB 0.394 39.503 39.000 0.182 0.000 1.173 447 F HN 0.344 nan 8.300 nan 0.000 0.489 448 I N 9.579 130.108 120.570 -0.068 0.000 2.337 448 I HA 0.247 4.416 4.170 -0.002 0.000 0.285 448 I C -1.809 174.127 176.117 -0.302 0.000 1.041 448 I CA -1.753 59.458 61.300 -0.147 0.000 1.199 448 I CB 1.295 39.189 38.000 -0.177 0.000 1.370 448 I HN 0.455 nan 8.210 nan 0.000 0.470 449 P HA -0.139 nan 4.420 nan 0.000 0.218 449 P C 0.956 178.213 177.300 -0.073 0.000 1.149 449 P CA 1.243 64.212 63.100 -0.218 0.000 0.817 449 P CB 0.302 32.017 31.700 0.024 0.000 0.785 450 E N -0.773 119.390 120.200 -0.062 0.000 2.072 450 E HA -0.110 4.238 4.350 -0.002 0.000 0.191 450 E C 1.978 178.539 176.600 -0.064 0.000 0.985 450 E CA 0.928 57.300 56.400 -0.046 0.000 0.801 450 E CB -1.288 28.382 29.700 -0.050 0.000 0.750 450 E HN 0.024 nan 8.360 nan 0.000 0.452 451 V N -0.046 119.814 119.914 -0.091 0.000 2.332 451 V HA -0.230 3.888 4.120 -0.002 0.000 0.248 451 V C 1.574 177.533 176.094 -0.224 0.000 1.055 451 V CA 1.775 63.985 62.300 -0.151 0.000 1.038 451 V CB -0.533 31.221 31.823 -0.116 0.000 0.651 451 V HN 0.399 nan 8.190 nan 0.000 0.450 452 W N -0.352 120.804 121.300 -0.239 0.000 2.905 452 W HA 0.278 4.939 4.660 0.001 0.000 0.251 452 W C 2.413 178.861 176.519 -0.118 0.000 1.305 452 W CA 0.650 57.860 57.345 -0.226 0.000 1.465 452 W CB -0.426 28.837 29.460 -0.328 0.000 1.122 452 W HN 0.170 nan 8.180 nan 0.000 0.659 453 A N 1.394 124.260 122.820 0.077 0.000 1.917 453 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 453 A C 1.871 179.479 177.584 0.040 0.000 1.182 453 A CA 2.081 54.157 52.037 0.065 0.000 0.633 453 A CB -0.857 18.159 19.000 0.027 0.000 0.819 453 A HN 0.542 nan 8.150 nan 0.000 0.448 454 E N -0.383 119.812 120.200 -0.007 0.000 2.478 454 E HA 0.088 4.437 4.350 -0.002 0.000 0.198 454 E C -0.157 176.428 176.600 -0.024 0.000 1.046 454 E CA 0.395 56.779 56.400 -0.026 0.000 0.870 454 E CB -0.320 29.343 29.700 -0.063 0.000 0.818 454 E HN 0.300 nan 8.360 nan 0.000 0.527 455 V N 2.553 122.463 119.914 -0.007 0.000 2.539 455 V HA 0.100 4.218 4.120 -0.002 0.000 0.292 455 V C 0.577 176.708 176.094 0.061 0.000 1.045 455 V CA -0.487 61.813 62.300 -0.001 0.000 0.945 455 V CB 1.487 33.299 31.823 -0.018 0.000 0.993 455 V HN 0.350 nan 8.190 nan 0.000 0.464 456 S N 2.830 118.559 115.700 0.048 0.000 2.569 456 S HA 0.062 4.530 4.470 -0.002 0.000 0.274 456 S C 0.854 175.466 174.600 0.021 0.000 1.353 456 S CA 0.017 58.251 58.200 0.056 0.000 1.023 456 S CB 0.449 63.717 63.200 0.114 0.000 0.876 456 S HN 0.769 nan 8.310 nan 0.000 0.540 457 E N 1.333 121.549 120.200 0.026 0.000 2.150 457 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 457 E C 1.959 178.541 176.600 -0.030 0.000 0.985 457 E CA 0.979 57.375 56.400 -0.006 0.000 0.814 457 E CB -0.095 29.610 29.700 0.009 0.000 0.752 457 E HN 0.676 nan 8.360 nan 0.000 0.466 458 K N 0.487 120.904 120.400 0.027 0.000 2.057 458 K HA -0.100 4.218 4.320 -0.002 0.000 0.206 458 K C 2.146 178.663 176.600 -0.138 0.000 1.050 458 K CA 1.017 57.371 56.287 0.113 0.000 0.935 458 K CB -0.077 32.599 32.500 0.294 0.000 0.715 458 K HN 0.024 nan 8.250 nan 0.000 0.439 459 A N 1.224 123.705 122.820 -0.566 0.000 1.877 459 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 459 A C 2.065 179.220 177.584 -0.715 0.000 1.186 459 A CA 1.320 52.590 52.037 -1.277 0.000 0.620 459 A CB -0.554 17.757 19.000 -1.149 0.000 0.822 459 A HN 0.261 nan 8.150 nan 0.000 0.443 460 L N 0.158 121.149 121.223 -0.386 0.000 2.141 460 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 460 L C 1.838 178.471 176.870 -0.395 0.000 1.094 460 L CA 2.606 57.208 54.840 -0.397 0.000 0.763 460 L CB -0.675 41.159 42.059 -0.374 0.000 0.908 460 L HN 0.489 nan 8.230 nan 0.000 0.437 461 D N -1.039 119.197 120.400 -0.273 0.000 2.123 461 D HA -0.251 4.388 4.640 -0.002 0.000 0.196 461 D C 2.111 178.214 176.300 -0.328 0.000 0.992 461 D CA 1.441 55.328 54.000 -0.190 0.000 0.833 461 D CB -0.071 40.752 40.800 0.038 0.000 0.954 461 D HN 0.303 nan 8.370 nan 0.000 0.455 462 L N -0.136 120.753 121.223 -0.557 0.000 2.027 462 L HA -0.076 4.262 4.340 -0.002 0.000 0.206 462 L C 2.259 178.835 176.870 -0.489 0.000 1.074 462 L CA 1.257 55.658 54.840 -0.732 0.000 0.745 462 L CB -0.696 40.909 42.059 -0.757 0.000 0.898 462 L HN 0.015 nan 8.230 nan 0.000 0.433 463 V N 0.153 119.773 119.914 -0.489 0.000 2.278 463 V HA -0.396 3.723 4.120 -0.002 0.000 0.251 463 V C 2.631 178.499 176.094 -0.377 0.000 1.062 463 V CA 2.369 64.418 62.300 -0.419 0.000 1.038 463 V CB -0.762 30.804 31.823 -0.428 0.000 0.646 463 V HN 0.491 nan 8.190 nan 0.000 0.447 464 K N -0.370 119.804 120.400 -0.376 0.000 2.209 464 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 464 K C 2.122 178.585 176.600 -0.228 0.000 1.048 464 K CA 1.202 57.333 56.287 -0.260 0.000 0.940 464 K CB -0.174 32.200 32.500 -0.209 0.000 0.729 464 K HN 0.440 nan 8.250 nan 0.000 0.451 465 K N 0.428 120.606 120.400 -0.369 0.000 2.365 465 K HA 0.045 4.363 4.320 -0.002 0.000 0.197 465 K C 1.764 178.201 176.600 -0.272 0.000 1.042 465 K CA 0.436 56.419 56.287 -0.506 0.000 0.987 465 K CB 0.237 31.984 32.500 -1.256 0.000 0.779 465 K HN 0.062 nan 8.250 nan 0.000 0.484 466 L N 0.214 121.328 121.223 -0.182 0.000 2.298 466 L HA 0.056 4.395 4.340 -0.002 0.000 0.209 466 L C 0.973 177.806 176.870 -0.062 0.000 1.084 466 L CA 0.381 55.209 54.840 -0.020 0.000 0.816 466 L CB 0.195 42.250 42.059 -0.007 0.000 0.967 466 L HN 0.074 nan 8.230 nan 0.000 0.460 467 L N 1.146 122.255 121.223 -0.190 0.000 2.990 467 L HA 0.212 4.551 4.340 -0.002 0.000 0.231 467 L C -0.606 176.349 176.870 0.143 0.000 1.341 467 L CA -0.363 54.275 54.840 -0.337 0.000 1.208 467 L CB 0.261 42.074 42.059 -0.410 0.000 1.571 467 L HN -0.075 nan 8.230 nan 0.000 0.453 468 V N 0.238 120.327 119.914 0.292 0.000 2.394 468 V HA 0.119 4.237 4.120 -0.002 0.000 0.282 468 V C 1.242 177.579 176.094 0.405 0.000 1.031 468 V CA -0.245 62.228 62.300 0.287 0.000 0.881 468 V CB 2.182 34.113 31.823 0.179 0.000 0.982 468 V HN 0.181 nan 8.190 nan 0.000 0.451 469 V N 2.476 122.563 119.914 0.288 0.000 2.358 469 V HA -0.087 4.032 4.120 -0.002 0.000 0.246 469 V C 1.151 177.265 176.094 0.035 0.000 1.047 469 V CA 1.463 63.838 62.300 0.125 0.000 1.035 469 V CB -0.255 31.600 31.823 0.054 0.000 0.658 469 V HN 0.997 nan 8.190 nan 0.000 0.452 470 D N 0.908 121.339 120.400 0.052 0.000 2.346 470 D HA 0.061 4.700 4.640 -0.002 0.000 0.260 470 D C -1.337 174.987 176.300 0.040 0.000 1.252 470 D CA -2.192 51.816 54.000 0.013 0.000 0.895 470 D CB 1.566 42.370 40.800 0.006 0.000 1.097 470 D HN 0.148 nan 8.370 nan 0.000 0.489 471 P HA -0.127 nan 4.420 nan 0.000 0.220 471 P C 0.781 178.116 177.300 0.059 0.000 1.148 471 P CA 1.029 64.172 63.100 0.072 0.000 0.803 471 P CB 0.375 32.105 31.700 0.050 0.000 0.782 472 K N -0.309 119.997 120.400 -0.157 0.000 2.228 472 K HA 0.092 4.411 4.320 -0.002 0.000 0.202 472 K C 2.173 178.769 176.600 -0.006 0.000 1.051 472 K CA 1.103 57.193 56.287 -0.328 0.000 0.960 472 K CB -0.259 31.917 32.500 -0.540 0.000 0.743 472 K HN 0.041 nan 8.250 nan 0.000 0.458 473 A N 1.536 124.381 122.820 0.041 0.000 2.021 473 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 473 A C 1.126 178.833 177.584 0.206 0.000 1.163 473 A CA 0.031 52.136 52.037 0.113 0.000 0.676 473 A CB -0.196 18.854 19.000 0.084 0.000 0.818 473 A HN 0.152 nan 8.150 nan 0.000 0.453 474 R N -0.389 120.242 120.500 0.219 0.000 2.638 474 R HA 0.047 4.385 4.340 -0.002 0.000 0.268 474 R C -0.974 175.558 176.300 0.387 0.000 1.006 474 R CA -0.271 56.002 56.100 0.287 0.000 1.088 474 R CB -0.069 30.406 30.300 0.292 0.000 0.950 474 R HN 0.199 nan 8.270 nan 0.000 0.419 475 F N 2.604 122.642 119.950 0.148 0.000 2.629 475 F HA -0.058 4.468 4.527 -0.002 0.000 0.377 475 F C 1.172 177.066 175.800 0.157 0.000 1.101 475 F CA 0.466 58.553 58.000 0.145 0.000 1.301 475 F CB 0.380 39.461 39.000 0.135 0.000 1.062 475 F HN 0.573 nan 8.300 nan 0.000 0.583 476 T N -0.906 113.752 114.554 0.173 0.000 2.788 476 T HA 0.207 4.556 4.350 -0.002 0.000 0.280 476 T C 1.424 176.192 174.700 0.114 0.000 0.984 476 T CA 0.004 62.184 62.100 0.133 0.000 0.972 476 T CB 0.906 69.807 68.868 0.056 0.000 1.039 476 T HN 0.669 nan 8.240 nan 0.000 0.530 477 T N -1.404 113.213 114.554 0.105 0.000 2.833 477 T HA -0.106 4.242 4.350 -0.002 0.000 0.269 477 T C 1.540 176.252 174.700 0.020 0.000 1.054 477 T CA 1.321 63.448 62.100 0.046 0.000 1.135 477 T CB -0.602 68.246 68.868 -0.033 0.000 0.869 477 T HN 0.676 nan 8.240 nan 0.000 0.466 478 E N 1.505 121.705 120.200 -0.000 0.000 2.072 478 E HA -0.048 4.300 4.350 -0.002 0.000 0.191 478 E C 2.380 178.942 176.600 -0.063 0.000 0.985 478 E CA 1.301 57.690 56.400 -0.019 0.000 0.801 478 E CB -0.253 29.433 29.700 -0.025 0.000 0.750 478 E HN 0.701 nan 8.360 nan 0.000 0.452 479 E N 0.169 120.257 120.200 -0.188 0.000 2.110 479 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 479 E C 2.028 178.466 176.600 -0.270 0.000 0.988 479 E CA 0.924 57.027 56.400 -0.496 0.000 0.804 479 E CB -0.154 28.836 29.700 -1.184 0.000 0.745 479 E HN 0.269 nan 8.360 nan 0.000 0.458 480 A N 1.095 123.957 122.820 0.069 0.000 1.902 480 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 480 A C 2.153 179.940 177.584 0.339 0.000 1.181 480 A CA 0.993 53.276 52.037 0.410 0.000 0.623 480 A CB -0.542 18.700 19.000 0.403 0.000 0.818 480 A HN 0.139 nan 8.150 nan 0.000 0.443 481 L N -1.235 120.105 121.223 0.195 0.000 2.275 481 L HA -0.069 4.270 4.340 -0.002 0.000 0.215 481 L C 2.531 179.512 176.870 0.186 0.000 1.119 481 L CA 0.806 55.762 54.840 0.193 0.000 0.790 481 L CB -0.230 41.902 42.059 0.122 0.000 0.919 481 L HN 0.314 nan 8.230 nan 0.000 0.443 482 R N -1.781 118.809 120.500 0.150 0.000 2.310 482 R HA 0.024 4.363 4.340 -0.002 0.000 0.202 482 R C 0.641 177.049 176.300 0.180 0.000 0.933 482 R CA -0.164 56.008 56.100 0.119 0.000 1.054 482 R CB -0.079 30.249 30.300 0.046 0.000 0.985 482 R HN 0.300 nan 8.270 nan 0.000 0.489 483 H N 1.576 120.775 119.070 0.215 0.000 2.897 483 H HA 0.011 4.565 4.556 -0.003 0.000 0.347 483 H C -1.752 173.713 175.328 0.227 0.000 1.068 483 H CA -1.245 54.976 56.048 0.288 0.000 1.426 483 H CB 1.601 31.615 29.762 0.420 0.000 1.410 483 H HN -0.197 nan 8.280 nan 0.000 0.597 484 P HA -0.198 nan 4.420 nan 0.000 0.217 484 P C 1.277 178.720 177.300 0.238 0.000 1.151 484 P CA 1.487 64.582 63.100 -0.008 0.000 0.849 484 P CB -0.193 31.430 31.700 -0.128 0.000 0.787 485 W N -0.218 121.281 121.300 0.332 0.000 2.350 485 W HA -0.128 4.531 4.660 -0.002 0.000 0.289 485 W C 1.394 178.005 176.519 0.153 0.000 1.215 485 W CA 1.351 58.845 57.345 0.248 0.000 1.236 485 W CB -0.840 28.778 29.460 0.263 0.000 1.130 485 W HN -0.149 nan 8.180 nan 0.000 0.541 486 L N 0.525 121.866 121.223 0.196 0.000 2.592 486 L HA 0.083 4.421 4.340 -0.002 0.000 0.227 486 L C 0.876 177.690 176.870 -0.093 0.000 1.127 486 L CA 0.623 55.443 54.840 -0.032 0.000 0.884 486 L CB -0.543 41.608 42.059 0.152 0.000 1.065 486 L HN -0.274 nan 8.230 nan 0.000 0.457 487 Q N 0.985 120.768 119.800 -0.028 0.000 2.844 487 Q HA 0.198 4.537 4.340 -0.002 0.000 0.235 487 Q C -0.611 175.337 176.000 -0.088 0.000 1.336 487 Q CA 0.169 55.946 55.803 -0.044 0.000 1.026 487 Q CB 0.007 28.746 28.738 0.002 0.000 1.513 487 Q HN 0.062 nan 8.270 nan 0.000 0.577 488 D N 1.189 121.495 120.400 -0.157 0.000 2.336 488 D HA 0.093 4.732 4.640 -0.002 0.000 0.248 488 D C 0.275 176.475 176.300 -0.167 0.000 1.326 488 D CA -0.241 53.655 54.000 -0.173 0.000 0.973 488 D CB 0.925 41.570 40.800 -0.258 0.000 1.255 488 D HN -0.001 nan 8.370 nan 0.000 0.558 489 E N 1.665 121.802 120.200 -0.106 0.000 2.204 489 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 489 E C 0.694 177.251 176.600 -0.073 0.000 0.989 489 E CA 0.847 57.198 56.400 -0.081 0.000 0.824 489 E CB 0.436 30.108 29.700 -0.047 0.000 0.756 489 E HN 0.543 nan 8.360 nan 0.000 0.477 490 D N 0.175 120.530 120.400 -0.075 0.000 2.097 490 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 490 D C 1.853 178.113 176.300 -0.067 0.000 0.984 490 D CA 0.606 54.570 54.000 -0.060 0.000 0.826 490 D CB -0.302 40.465 40.800 -0.056 0.000 0.973 490 D HN 0.102 nan 8.370 nan 0.000 0.460 491 M N 0.906 120.436 119.600 -0.117 0.000 2.082 491 M HA -0.220 4.259 4.480 -0.002 0.000 0.258 491 M C 1.534 177.778 176.300 -0.094 0.000 1.069 491 M CA 1.698 56.916 55.300 -0.136 0.000 1.102 491 M CB -0.295 32.151 32.600 -0.256 0.000 1.336 491 M HN -0.097 nan 8.290 nan 0.000 0.404 492 K N -0.799 119.509 120.400 -0.155 0.000 2.211 492 K HA -0.167 4.152 4.320 -0.002 0.000 0.203 492 K C 2.126 178.774 176.600 0.081 0.000 1.050 492 K CA 1.238 57.484 56.287 -0.067 0.000 0.945 492 K CB -0.209 32.205 32.500 -0.143 0.000 0.732 492 K HN 0.395 nan 8.250 nan 0.000 0.451 493 R N 1.586 122.099 120.500 0.022 0.000 2.066 493 R HA -0.170 4.169 4.340 -0.002 0.000 0.232 493 R C 2.160 178.484 176.300 0.039 0.000 1.131 493 R CA 1.652 57.767 56.100 0.025 0.000 0.955 493 R CB -0.025 30.275 30.300 -0.001 0.000 0.851 493 R HN -0.154 nan 8.270 nan 0.000 0.432 494 K N 0.251 120.680 120.400 0.048 0.000 2.074 494 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 494 K C 1.726 178.400 176.600 0.123 0.000 1.048 494 K CA 1.899 58.226 56.287 0.066 0.000 0.926 494 K CB -0.624 31.911 32.500 0.059 0.000 0.713 494 K HN 0.309 nan 8.250 nan 0.000 0.444 495 F N 0.730 120.707 119.950 0.046 0.000 2.084 495 F HA -0.226 4.300 4.527 -0.002 0.000 0.296 495 F C 2.091 177.929 175.800 0.063 0.000 1.111 495 F CA 1.313 59.369 58.000 0.093 0.000 1.224 495 F CB -0.113 39.010 39.000 0.206 0.000 0.991 495 F HN 0.062 nan 8.300 nan 0.000 0.471 496 Q N 0.694 120.409 119.800 -0.140 0.000 2.096 496 Q HA -0.212 4.126 4.340 -0.002 0.000 0.204 496 Q C 1.821 177.702 176.000 -0.199 0.000 0.982 496 Q CA 1.843 57.499 55.803 -0.244 0.000 0.850 496 Q CB -0.783 27.916 28.738 -0.065 0.000 0.901 496 Q HN 0.506 nan 8.270 nan 0.000 0.422 497 D N 0.378 120.715 120.400 -0.104 0.000 2.097 497 D HA -0.115 4.523 4.640 -0.002 0.000 0.195 497 D C 2.144 178.388 176.300 -0.094 0.000 0.989 497 D CA 0.734 54.689 54.000 -0.075 0.000 0.827 497 D CB -0.288 40.493 40.800 -0.031 0.000 0.966 497 D HN 0.189 nan 8.370 nan 0.000 0.456 498 L N 0.198 121.362 121.223 -0.098 0.000 2.083 498 L HA -0.143 4.195 4.340 -0.002 0.000 0.209 498 L C 2.544 179.322 176.870 -0.155 0.000 1.083 498 L CA 0.562 55.351 54.840 -0.084 0.000 0.752 498 L CB -0.264 41.791 42.059 -0.006 0.000 0.899 498 L HN 0.067 nan 8.230 nan 0.000 0.433 499 L N -0.635 120.405 121.223 -0.306 0.000 1.994 499 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 499 L C 2.900 179.662 176.870 -0.180 0.000 1.071 499 L CA 1.798 56.452 54.840 -0.310 0.000 0.745 499 L CB -0.512 41.261 42.059 -0.476 0.000 0.892 499 L HN 0.419 nan 8.230 nan 0.000 0.431 500 S N -0.835 114.771 115.700 -0.156 0.000 2.382 500 S HA -0.271 4.198 4.470 -0.002 0.000 0.228 500 S C 1.782 176.338 174.600 -0.073 0.000 1.027 500 S CA 1.347 59.487 58.200 -0.101 0.000 0.991 500 S CB -0.490 62.660 63.200 -0.084 0.000 0.823 500 S HN 0.535 nan 8.310 nan 0.000 0.469 501 E N 1.667 121.826 120.200 -0.068 0.000 2.085 501 E HA -0.292 4.057 4.350 -0.002 0.000 0.194 501 E C 2.162 178.738 176.600 -0.040 0.000 0.994 501 E CA 1.488 57.861 56.400 -0.045 0.000 0.801 501 E CB -0.368 29.311 29.700 -0.035 0.000 0.743 501 E HN 0.784 nan 8.360 nan 0.000 0.453 502 E N 0.357 120.526 120.200 -0.052 0.000 2.110 502 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 502 E C 0.019 176.594 176.600 -0.040 0.000 0.988 502 E CA 0.461 56.836 56.400 -0.042 0.000 0.804 502 E CB 0.079 29.748 29.700 -0.052 0.000 0.745 502 E HN 0.207 nan 8.360 nan 0.000 0.458 503 N N 1.525 120.193 118.700 -0.053 0.000 2.530 503 N HA 0.049 4.788 4.740 -0.002 0.000 0.273 503 N C -0.902 174.588 175.510 -0.033 0.000 1.173 503 N CA 0.427 53.449 53.050 -0.047 0.000 0.967 503 N CB 1.290 39.740 38.487 -0.061 0.000 1.109 503 N HN 0.114 nan 8.380 nan 0.000 0.453 504 E N 0.324 120.508 120.200 -0.026 0.000 2.795 504 E HA 0.169 4.518 4.350 -0.002 0.000 0.226 504 E C -0.736 175.854 176.600 -0.017 0.000 1.088 504 E CA -0.452 55.937 56.400 -0.018 0.000 0.812 504 E CB 0.480 30.173 29.700 -0.011 0.000 1.328 504 E HN 0.566 nan 8.360 nan 0.000 0.410 505 S N 0.589 116.278 115.700 -0.019 0.000 2.610 505 S HA 0.366 4.835 4.470 -0.002 0.000 0.273 505 S C 0.662 175.253 174.600 -0.014 0.000 1.274 505 S CA -0.923 57.266 58.200 -0.019 0.000 1.023 505 S CB 1.275 64.462 63.200 -0.022 0.000 0.962 505 S HN 0.375 nan 8.310 nan 0.000 0.523 506 T N -0.762 113.784 114.554 -0.013 0.000 2.828 506 T HA 0.614 4.962 4.350 -0.002 0.000 0.290 506 T C 0.481 175.175 174.700 -0.010 0.000 1.019 506 T CA -0.528 61.566 62.100 -0.010 0.000 1.031 506 T CB 0.282 69.145 68.868 -0.009 0.000 1.001 506 T HN 1.058 nan 8.240 nan 0.000 0.531 507 A N 1.149 123.964 122.820 -0.008 0.000 2.466 507 A HA 0.555 4.874 4.320 -0.002 0.000 0.238 507 A C -0.282 177.297 177.584 -0.008 0.000 1.074 507 A CA -0.459 51.573 52.037 -0.008 0.000 0.774 507 A CB -0.467 18.529 19.000 -0.007 0.000 1.015 507 A HN 0.742 nan 8.150 nan 0.000 0.498 508 L N 1.431 122.649 121.223 -0.008 0.000 2.354 508 L HA 0.513 4.852 4.340 -0.002 0.000 0.269 508 L C -2.158 174.709 176.870 -0.006 0.000 1.005 508 L CA -1.373 53.462 54.840 -0.008 0.000 0.819 508 L CB 1.281 43.335 42.059 -0.009 0.000 1.311 508 L HN 0.459 nan 8.230 nan 0.000 0.423 509 P HA 0.235 nan 4.420 nan 0.000 0.266 509 P C -0.640 176.658 177.300 -0.004 0.000 1.215 509 P CA -0.097 63.000 63.100 -0.004 0.000 0.763 509 P CB 0.558 32.255 31.700 -0.003 0.000 0.806 510 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 510 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 510 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 510 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 510 Q HN 0.000 nan 8.270 nan 0.000 0.481