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 1n46_1_B DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQXXXWK QKRKFLPEDI GQAXXXXXXX DATA SEQUENCE XXKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED QIILLKGCCM DATA SEQUENCE EIMSLRAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DAIFDLGMSL DATA SEQUENCE SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL LAFEHYINYR DATA SEQUENCE KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL FPPLFLEVFE DATA SEQUENCE D 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 211 K HA 0.000 nan 4.320 nan 0.000 0.191 211 K C 0.000 176.584 176.600 -0.027 0.000 0.988 211 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 211 K CB 0.000 32.502 32.500 0.004 0.000 1.064 212 P HA 0.160 nan 4.420 nan 0.000 0.272 212 P C -0.796 176.356 177.300 -0.247 0.000 1.223 212 P CA -0.092 62.888 63.100 -0.201 0.000 0.784 212 P CB 0.939 32.440 31.700 -0.333 0.000 0.923 213 E N 1.146 121.194 120.200 -0.253 0.000 2.281 213 E HA 0.402 4.754 4.350 0.004 0.000 0.257 213 E C -2.393 174.056 176.600 -0.252 0.000 0.971 213 E CA -2.195 54.115 56.400 -0.150 0.000 0.839 213 E CB 0.652 30.347 29.700 -0.009 0.000 1.238 213 E HN 0.324 nan 8.360 nan 0.000 0.412 214 P HA -0.038 nan 4.420 nan 0.000 0.268 214 P C -0.333 176.874 177.300 -0.155 0.000 1.204 214 P CA 0.189 63.105 63.100 -0.307 0.000 0.768 214 P CB 0.294 31.389 31.700 -1.008 0.000 0.842 215 T N -0.659 113.844 114.554 -0.085 0.000 2.701 215 T HA 0.048 4.400 4.350 0.004 0.000 0.303 215 T C 0.949 175.723 174.700 0.123 0.000 1.030 215 T CA -0.212 61.900 62.100 0.019 0.000 1.010 215 T CB 0.318 69.196 68.868 0.017 0.000 1.007 215 T HN 0.222 nan 8.240 nan 0.000 0.532 216 D N 0.554 121.055 120.400 0.168 0.000 2.123 216 D HA -0.081 4.561 4.640 0.004 0.000 0.196 216 D C 2.088 178.495 176.300 0.177 0.000 0.992 216 D CA 1.507 55.640 54.000 0.222 0.000 0.833 216 D CB -0.293 40.583 40.800 0.127 0.000 0.954 216 D HN 0.753 nan 8.370 nan 0.000 0.455 217 E N 0.608 120.864 120.200 0.093 0.000 2.106 217 E HA -0.120 4.232 4.350 0.004 0.000 0.192 217 E C 2.000 178.620 176.600 0.034 0.000 0.984 217 E CA 0.790 57.224 56.400 0.057 0.000 0.806 217 E CB -0.080 29.637 29.700 0.029 0.000 0.750 217 E HN 0.416 nan 8.360 nan 0.000 0.458 218 E N -0.488 119.708 120.200 -0.007 0.000 2.106 218 E HA -0.159 4.193 4.350 0.004 0.000 0.192 218 E C 1.706 178.217 176.600 -0.149 0.000 0.984 218 E CA 0.763 57.109 56.400 -0.090 0.000 0.806 218 E CB -0.199 29.433 29.700 -0.113 0.000 0.750 218 E HN 0.374 nan 8.360 nan 0.000 0.458 219 W N 1.710 123.036 121.300 0.044 0.000 2.338 219 W HA -0.185 4.477 4.660 0.004 0.000 0.304 219 W C 2.403 178.939 176.519 0.029 0.000 1.212 219 W CA 0.727 58.092 57.345 0.034 0.000 1.264 219 W CB -0.037 29.432 29.460 0.016 0.000 1.142 219 W HN 0.108 nan 8.180 nan 0.000 0.512 220 E N 0.423 120.771 120.200 0.246 0.000 2.110 220 E HA -0.212 4.140 4.350 0.004 0.000 0.193 220 E C 2.094 178.753 176.600 0.099 0.000 0.988 220 E CA 1.121 57.610 56.400 0.148 0.000 0.804 220 E CB -0.389 29.368 29.700 0.094 0.000 0.745 220 E HN 0.338 nan 8.360 nan 0.000 0.458 221 L N 0.454 121.714 121.223 0.061 0.000 2.072 221 L HA -0.140 4.202 4.340 0.004 0.000 0.205 221 L C 2.543 179.470 176.870 0.095 0.000 1.079 221 L CA 0.589 55.458 54.840 0.049 0.000 0.752 221 L CB -0.204 41.845 42.059 -0.016 0.000 0.906 221 L HN 0.184 nan 8.230 nan 0.000 0.436 222 I N -0.082 120.527 120.570 0.064 0.000 2.208 222 I HA -0.361 3.811 4.170 0.004 0.000 0.245 222 I C 2.422 178.596 176.117 0.096 0.000 1.097 222 I CA 1.459 62.781 61.300 0.035 0.000 1.363 222 I CB -0.119 37.855 38.000 -0.043 0.000 1.051 222 I HN 0.189 nan 8.210 nan 0.000 0.413 223 K N 0.082 120.573 120.400 0.151 0.000 2.025 223 K HA -0.101 4.221 4.320 0.004 0.000 0.207 223 K C 2.077 178.735 176.600 0.098 0.000 1.049 223 K CA 1.706 58.075 56.287 0.137 0.000 0.933 223 K CB -0.509 32.075 32.500 0.140 0.000 0.714 223 K HN 0.193 nan 8.250 nan 0.000 0.438 224 T N 0.508 115.115 114.554 0.089 0.000 2.652 224 T HA -0.164 4.188 4.350 0.004 0.000 0.267 224 T C 1.840 176.585 174.700 0.076 0.000 1.039 224 T CA 1.555 63.697 62.100 0.069 0.000 1.153 224 T CB -0.420 68.484 68.868 0.060 0.000 0.863 224 T HN 0.022 nan 8.240 nan 0.000 0.428 225 V N 0.983 120.959 119.914 0.103 0.000 2.490 225 V HA -0.176 3.947 4.120 0.004 0.000 0.250 225 V C 2.508 178.691 176.094 0.149 0.000 1.061 225 V CA 2.244 64.608 62.300 0.107 0.000 1.064 225 V CB -0.818 31.057 31.823 0.087 0.000 0.670 225 V HN 0.580 nan 8.190 nan 0.000 0.461 226 T N -0.466 114.151 114.554 0.104 0.000 2.812 226 T HA -0.144 4.208 4.350 0.004 0.000 0.264 226 T C 1.705 176.484 174.700 0.131 0.000 1.042 226 T CA 1.635 63.803 62.100 0.113 0.000 1.140 226 T CB -0.185 68.731 68.868 0.080 0.000 0.870 226 T HN 0.600 nan 8.240 nan 0.000 0.445 227 E N 1.041 121.302 120.200 0.102 0.000 2.058 227 E HA -0.142 4.210 4.350 0.004 0.000 0.194 227 E C 2.582 179.241 176.600 0.098 0.000 0.997 227 E CA 1.051 57.498 56.400 0.079 0.000 0.801 227 E CB -0.259 29.476 29.700 0.058 0.000 0.746 227 E HN 0.453 nan 8.360 nan 0.000 0.450 228 A N 1.034 123.931 122.820 0.129 0.000 1.903 228 A HA -0.300 4.022 4.320 0.004 0.000 0.219 228 A C 1.995 179.792 177.584 0.356 0.000 1.191 228 A CA 2.332 54.469 52.037 0.168 0.000 0.638 228 A CB -0.845 18.185 19.000 0.050 0.000 0.823 228 A HN 0.368 nan 8.150 nan 0.000 0.451 229 H N -0.015 119.214 119.070 0.266 0.000 2.343 229 H HA -0.042 4.517 4.556 0.005 0.000 0.303 229 H C 2.023 177.351 175.328 0.001 0.000 1.068 229 H CA 2.403 58.489 56.048 0.063 0.000 1.359 229 H CB -0.517 29.184 29.762 -0.101 0.000 1.402 229 H HN 0.285 nan 8.280 nan 0.000 0.515 230 V N -0.925 118.882 119.914 -0.180 0.000 2.358 230 V HA -0.060 4.062 4.120 0.004 0.000 0.246 230 V C 2.544 178.559 176.094 -0.133 0.000 1.047 230 V CA 1.654 63.806 62.300 -0.246 0.000 1.035 230 V CB -1.662 30.102 31.823 -0.097 0.000 0.658 230 V HN 0.516 nan 8.190 nan 0.000 0.452 231 A N 1.433 124.229 122.820 -0.040 0.000 2.024 231 A HA -0.137 4.186 4.320 0.004 0.000 0.220 231 A C 2.215 179.785 177.584 -0.022 0.000 1.164 231 A CA 2.440 54.468 52.037 -0.016 0.000 0.643 231 A CB -1.003 18.006 19.000 0.014 0.000 0.806 231 A HN 0.904 nan 8.150 nan 0.000 0.451 232 T N -4.727 109.811 114.554 -0.026 0.000 3.182 232 T HA 0.255 4.607 4.350 0.004 0.000 0.277 232 T C 0.341 174.995 174.700 -0.077 0.000 1.013 232 T CA 0.199 62.289 62.100 -0.016 0.000 0.900 232 T CB -0.228 68.677 68.868 0.062 0.000 1.098 232 T HN 0.241 nan 8.240 nan 0.000 0.543 233 N N 1.604 120.206 118.700 -0.162 0.000 2.416 233 N HA 0.490 5.232 4.740 0.004 0.000 0.267 233 N C 0.242 175.663 175.510 -0.148 0.000 1.294 233 N CA 0.044 52.965 53.050 -0.214 0.000 0.891 233 N CB 0.284 38.487 38.487 -0.472 0.000 1.238 233 N HN 0.570 nan 8.380 nan 0.000 0.508 234 A N 1.474 124.239 122.820 -0.091 0.000 1.747 234 A HA -0.228 4.094 4.320 0.004 0.000 0.344 234 A C 0.494 178.063 177.584 -0.025 0.000 0.717 234 A CA 1.165 53.172 52.037 -0.050 0.000 1.562 234 A CB -1.061 17.914 19.000 -0.042 0.000 0.611 234 A HN 0.685 nan 8.150 nan 0.000 0.187 240 K N 1.042 121.025 120.400 -0.694 0.000 2.137 240 K HA -0.210 4.112 4.320 0.004 0.000 0.216 240 K C 1.077 177.554 176.600 -0.205 0.000 1.052 240 K CA 2.381 58.333 56.287 -0.559 0.000 0.939 240 K CB -0.784 nan 32.500 nan 0.000 0.724 240 K HN 0.433 nan 8.250 nan 0.000 0.465 241 Q N -1.183 118.556 119.800 -0.101 0.000 2.275 241 Q HA 0.544 4.886 4.340 0.004 0.000 0.266 241 Q C -1.052 174.965 176.000 0.028 0.000 1.002 241 Q CA -0.258 55.541 55.803 -0.006 0.000 0.761 241 Q CB 1.893 30.636 28.738 0.009 0.000 1.255 241 Q HN 0.406 nan 8.270 nan 0.000 0.446 242 K N 1.451 121.889 120.400 0.063 0.000 2.652 242 K HA 0.136 4.459 4.320 0.004 0.000 0.169 242 K C -0.531 176.102 176.600 0.054 0.000 1.238 242 K CA -0.024 56.299 56.287 0.060 0.000 1.147 242 K CB 0.645 33.187 32.500 0.069 0.000 0.985 242 K HN 0.507 nan 8.250 nan 0.000 0.508 243 R N 0.647 121.175 120.500 0.047 0.000 2.604 243 R HA 0.494 4.836 4.340 0.004 0.000 0.287 243 R C -1.129 175.152 176.300 -0.032 0.000 0.970 243 R CA -0.682 55.413 56.100 -0.009 0.000 0.946 243 R CB 1.257 31.542 30.300 -0.024 0.000 1.127 243 R HN -0.146 nan 8.270 nan 0.000 0.473 244 K N 3.545 123.905 120.400 -0.067 0.000 2.616 244 K HA 0.258 4.581 4.320 0.004 0.000 0.241 244 K C -1.348 175.253 176.600 0.002 0.000 0.961 244 K CA -0.424 55.882 56.287 0.031 0.000 0.942 244 K CB 1.351 33.882 32.500 0.052 0.000 1.153 244 K HN 0.393 nan 8.250 nan 0.000 0.452 245 F N 3.169 123.146 119.950 0.045 0.000 2.546 245 F HA -0.033 4.497 4.527 0.004 0.000 0.388 245 F C 0.849 176.664 175.800 0.025 0.000 1.051 245 F CA -0.444 57.583 58.000 0.044 0.000 1.130 245 F CB 0.115 39.137 39.000 0.037 0.000 1.044 245 F HN 0.378 nan 8.300 nan 0.000 0.553 246 L N 7.873 129.183 121.223 0.145 0.000 2.534 246 L HA 0.222 4.564 4.340 0.004 0.000 0.271 246 L C -2.144 174.749 176.870 0.038 0.000 1.178 246 L CA -1.419 53.450 54.840 0.049 0.000 0.907 246 L CB -0.169 41.899 42.059 0.016 0.000 1.164 246 L HN 0.267 nan 8.230 nan 0.000 0.482 247 P HA -0.053 nan 4.420 nan 0.000 0.261 247 P C -0.052 177.239 177.300 -0.015 0.000 1.173 247 P CA 0.234 63.326 63.100 -0.012 0.000 0.760 247 P CB 0.389 32.063 31.700 -0.042 0.000 0.783 248 E N 2.404 122.609 120.200 0.007 0.000 2.401 248 E HA -0.162 4.190 4.350 0.004 0.000 0.199 248 E C 1.096 177.694 176.600 -0.003 0.000 1.023 248 E CA 0.960 57.368 56.400 0.014 0.000 0.859 248 E CB -0.328 29.381 29.700 0.015 0.000 0.780 248 E HN 0.649 nan 8.360 nan 0.000 0.523 249 D N 0.329 120.719 120.400 -0.017 0.000 2.363 249 D HA -0.101 4.542 4.640 0.004 0.000 0.220 249 D C 1.602 177.881 176.300 -0.034 0.000 0.994 249 D CA 0.136 54.123 54.000 -0.021 0.000 0.890 249 D CB 0.075 40.862 40.800 -0.021 0.000 0.906 249 D HN 0.091 nan 8.370 nan 0.000 0.530 250 I N 1.517 122.049 120.570 -0.063 0.000 2.233 250 I HA -0.024 4.148 4.170 0.004 0.000 0.243 250 I C 2.184 178.274 176.117 -0.045 0.000 1.093 250 I CA 1.414 62.655 61.300 -0.099 0.000 1.380 250 I CB -1.202 36.656 38.000 -0.236 0.000 1.067 250 I HN 0.171 nan 8.210 nan 0.000 0.413 251 G N 0.882 109.678 108.800 -0.007 0.000 3.993 251 G HA2 0.292 4.254 3.960 0.004 0.000 0.294 251 G HA3 0.292 4.254 3.960 0.004 0.000 0.294 251 G C 0.139 175.058 174.900 0.033 0.000 1.043 251 G CA -0.340 44.781 45.100 0.035 0.000 0.839 251 G HN 0.322 nan 8.290 nan 0.000 0.516 252 Q N 0.213 120.022 119.800 0.015 0.000 2.469 252 Q HA 0.487 4.829 4.340 0.004 0.000 0.279 252 Q C 0.588 176.594 176.000 0.009 0.000 1.097 252 Q CA 0.545 56.354 55.803 0.010 0.000 0.951 252 Q CB 0.638 29.378 28.738 0.003 0.000 1.297 252 Q HN 0.281 nan 8.270 nan 0.000 0.465 264 V N 1.947 121.849 119.914 -0.019 0.000 4.697 264 V HA -0.180 3.943 4.120 0.004 0.000 0.409 264 V C -0.533 175.556 176.094 -0.008 0.000 0.683 264 V CA 0.990 63.274 62.300 -0.026 0.000 1.630 264 V CB -0.889 30.873 31.823 -0.101 0.000 1.964 264 V HN 0.837 nan 8.190 nan 0.000 0.478 265 D N 5.028 125.452 120.400 0.039 0.000 2.349 265 D HA 0.111 4.753 4.640 0.004 0.000 0.266 265 D C 1.178 177.523 176.300 0.076 0.000 1.293 265 D CA -0.257 53.772 54.000 0.050 0.000 0.926 265 D CB 0.917 41.753 40.800 0.059 0.000 1.090 265 D HN 0.614 nan 8.370 nan 0.000 0.502 266 L N 3.101 124.355 121.223 0.052 0.000 2.353 266 L HA -0.137 4.206 4.340 0.004 0.000 0.220 266 L C 2.159 179.096 176.870 0.112 0.000 1.133 266 L CA 0.923 55.812 54.840 0.081 0.000 0.798 266 L CB -0.167 41.922 42.059 0.049 0.000 0.922 266 L HN 0.560 nan 8.230 nan 0.000 0.445 267 E N 0.247 120.493 120.200 0.077 0.000 2.057 267 E HA -0.108 4.244 4.350 0.004 0.000 0.190 267 E C 2.294 178.937 176.600 0.071 0.000 0.969 267 E CA 0.798 57.244 56.400 0.077 0.000 0.812 267 E CB 0.074 29.802 29.700 0.046 0.000 0.777 267 E HN 0.332 nan 8.360 nan 0.000 0.455 268 A N 1.003 123.813 122.820 -0.015 0.000 1.927 268 A HA -0.234 4.088 4.320 0.004 0.000 0.220 268 A C 2.021 179.457 177.584 -0.246 0.000 1.185 268 A CA 1.695 53.618 52.037 -0.191 0.000 0.639 268 A CB -0.992 17.976 19.000 -0.052 0.000 0.820 268 A HN 0.533 nan 8.150 nan 0.000 0.451 269 F N 0.573 120.468 119.950 -0.092 0.000 2.084 269 F HA -0.111 4.418 4.527 0.004 0.000 0.296 269 F C 2.686 178.426 175.800 -0.099 0.000 1.111 269 F CA 1.802 59.800 58.000 -0.004 0.000 1.224 269 F CB -0.653 38.358 39.000 0.019 0.000 0.991 269 F HN 0.225 nan 8.300 nan 0.000 0.471 270 S N -0.349 115.334 115.700 -0.028 0.000 2.381 270 S HA -0.383 4.089 4.470 0.004 0.000 0.230 270 S C 1.953 176.368 174.600 -0.309 0.000 1.052 270 S CA 2.294 60.391 58.200 -0.173 0.000 1.068 270 S CB -0.771 62.387 63.200 -0.071 0.000 0.918 270 S HN 0.687 nan 8.310 nan 0.000 0.448 271 H N -0.704 118.161 119.070 -0.342 0.000 2.421 271 H HA 0.030 4.588 4.556 0.003 0.000 0.298 271 H C 1.696 176.802 175.328 -0.371 0.000 1.087 271 H CA 1.984 57.803 56.048 -0.381 0.000 1.330 271 H CB -0.265 29.218 29.762 -0.464 0.000 1.388 271 H HN 0.456 nan 8.280 nan 0.000 0.526 272 F N -0.283 119.595 119.950 -0.120 0.000 2.187 272 F HA -0.092 4.437 4.527 0.003 0.000 0.295 272 F C 2.669 178.245 175.800 -0.373 0.000 1.091 272 F CA 1.392 59.261 58.000 -0.219 0.000 1.308 272 F CB -1.205 37.674 39.000 -0.201 0.000 1.030 272 F HN 0.176 nan 8.300 nan 0.000 0.487 273 T N -2.077 112.231 114.554 -0.411 0.000 3.051 273 T HA -0.144 4.208 4.350 0.004 0.000 0.269 273 T C 1.851 176.382 174.700 -0.282 0.000 1.127 273 T CA 1.079 62.884 62.100 -0.492 0.000 1.107 273 T CB -0.302 68.172 68.868 -0.657 0.000 0.898 273 T HN 0.109 nan 8.240 nan 0.000 0.517 274 K N 1.792 122.057 120.400 -0.225 0.000 2.097 274 K HA 0.104 4.427 4.320 0.004 0.000 0.205 274 K C 2.058 178.591 176.600 -0.112 0.000 1.050 274 K CA 1.350 57.541 56.287 -0.160 0.000 0.938 274 K CB -0.412 31.979 32.500 -0.182 0.000 0.718 274 K HN 0.734 nan 8.250 nan 0.000 0.442 275 I N -2.503 118.009 120.570 -0.098 0.000 3.883 275 I HA 0.156 4.328 4.170 0.004 0.000 0.326 275 I C 1.418 177.482 176.117 -0.088 0.000 1.283 275 I CA 0.091 61.351 61.300 -0.068 0.000 1.161 275 I CB 0.092 38.074 38.000 -0.029 0.000 1.012 275 I HN -0.055 nan 8.210 nan 0.000 0.421 276 I N 1.936 122.417 120.570 -0.148 0.000 2.394 276 I HA -0.197 3.976 4.170 0.004 0.000 0.251 276 I C 2.314 178.389 176.117 -0.071 0.000 1.136 276 I CA 1.781 62.977 61.300 -0.173 0.000 1.425 276 I CB -0.204 37.539 38.000 -0.429 0.000 1.079 276 I HN 0.221 nan 8.210 nan 0.000 0.425 277 T N 1.441 115.968 114.554 -0.045 0.000 2.674 277 T HA -0.061 4.292 4.350 0.004 0.000 0.265 277 T C -0.474 174.227 174.700 0.002 0.000 1.039 277 T CA 1.848 63.953 62.100 0.009 0.000 1.150 277 T CB -1.106 67.773 68.868 0.017 0.000 0.864 277 T HN 0.256 nan 8.240 nan 0.000 0.427 278 P HA -0.001 nan 4.420 nan 0.000 0.216 278 P C 1.363 178.650 177.300 -0.022 0.000 1.150 278 P CA 1.162 64.251 63.100 -0.017 0.000 0.837 278 P CB -0.231 31.454 31.700 -0.025 0.000 0.786 279 A N -0.670 122.131 122.820 -0.032 0.000 1.940 279 A HA -0.173 4.149 4.320 0.004 0.000 0.219 279 A C 2.180 179.757 177.584 -0.012 0.000 1.176 279 A CA 1.592 53.606 52.037 -0.037 0.000 0.631 279 A CB -1.566 17.401 19.000 -0.054 0.000 0.814 279 A HN 0.162 nan 8.150 nan 0.000 0.446 280 I N -0.880 119.700 120.570 0.017 0.000 2.584 280 I HA -0.122 4.051 4.170 0.004 0.000 0.255 280 I C 2.682 178.805 176.117 0.010 0.000 1.145 280 I CA 1.507 62.824 61.300 0.028 0.000 1.462 280 I CB -0.221 37.817 38.000 0.063 0.000 1.102 280 I HN 0.448 nan 8.210 nan 0.000 0.433 281 T N 0.031 114.592 114.554 0.011 0.000 2.995 281 T HA -0.076 4.276 4.350 0.004 0.000 0.269 281 T C 2.005 176.710 174.700 0.008 0.000 1.091 281 T CA 0.942 63.048 62.100 0.010 0.000 1.128 281 T CB -0.094 68.782 68.868 0.014 0.000 0.891 281 T HN 0.237 nan 8.240 nan 0.000 0.492 282 R N 0.279 120.780 120.500 0.002 0.000 2.073 282 R HA 0.002 4.345 4.340 0.004 0.000 0.234 282 R C 2.571 178.891 176.300 0.032 0.000 1.134 282 R CA 1.554 57.657 56.100 0.006 0.000 0.952 282 R CB -0.706 29.582 30.300 -0.021 0.000 0.850 282 R HN 0.308 nan 8.270 nan 0.000 0.433 283 V N 0.490 120.412 119.914 0.013 0.000 2.343 283 V HA -0.212 3.910 4.120 0.004 0.000 0.247 283 V C 2.345 178.460 176.094 0.035 0.000 1.051 283 V CA 1.566 63.885 62.300 0.031 0.000 1.036 283 V CB -0.392 31.422 31.823 -0.016 0.000 0.654 283 V HN 0.130 nan 8.190 nan 0.000 0.451 284 V N 0.365 120.276 119.914 -0.006 0.000 2.287 284 V HA -0.287 3.835 4.120 0.004 0.000 0.248 284 V C 2.284 178.356 176.094 -0.037 0.000 1.053 284 V CA 2.353 64.634 62.300 -0.032 0.000 1.027 284 V CB -0.695 31.126 31.823 -0.003 0.000 0.646 284 V HN 0.556 nan 8.190 nan 0.000 0.447 285 D N -0.798 119.604 120.400 0.005 0.000 2.183 285 D HA -0.131 4.511 4.640 0.004 0.000 0.203 285 D C 1.836 178.132 176.300 -0.007 0.000 0.969 285 D CA 1.007 55.010 54.000 0.004 0.000 0.842 285 D CB -0.262 40.551 40.800 0.022 0.000 0.957 285 D HN 0.488 nan 8.370 nan 0.000 0.484 286 F N 1.954 121.842 119.950 -0.103 0.000 2.102 286 F HA -0.154 4.374 4.527 0.002 0.000 0.298 286 F C 2.138 177.827 175.800 -0.185 0.000 1.105 286 F CA 1.735 59.666 58.000 -0.115 0.000 1.239 286 F CB -0.413 38.521 39.000 -0.110 0.000 0.991 286 F HN -0.059 nan 8.300 nan 0.000 0.474 287 A N 0.029 122.514 122.820 -0.559 0.000 1.930 287 A HA -0.178 4.145 4.320 0.004 0.000 0.217 287 A C 2.131 179.361 177.584 -0.590 0.000 1.175 287 A CA 1.714 53.187 52.037 -0.940 0.000 0.627 287 A CB -0.745 17.477 19.000 -1.298 0.000 0.815 287 A HN 0.410 nan 8.150 nan 0.000 0.443 288 K N -0.177 120.074 120.400 -0.249 0.000 2.442 288 K HA 0.000 4.322 4.320 0.004 0.000 0.198 288 K C 1.072 177.647 176.600 -0.041 0.000 1.042 288 K CA 0.869 57.164 56.287 0.013 0.000 0.958 288 K CB -0.007 32.525 32.500 0.054 0.000 0.766 288 K HN 0.448 nan 8.250 nan 0.000 0.474 289 K N 0.203 120.516 120.400 -0.146 0.000 2.410 289 K HA 0.172 4.494 4.320 0.004 0.000 0.200 289 K C -0.617 175.896 176.600 -0.145 0.000 1.023 289 K CA 0.014 56.234 56.287 -0.111 0.000 1.149 289 K CB 0.411 32.860 32.500 -0.085 0.000 0.859 289 K HN 0.009 nan 8.250 nan 0.000 0.514 290 L N 1.249 122.367 121.223 -0.175 0.000 2.276 290 L HA 0.260 4.603 4.340 0.004 0.000 0.286 290 L C -1.983 174.871 176.870 -0.026 0.000 1.024 290 L CA -2.133 52.638 54.840 -0.115 0.000 0.826 290 L CB 1.412 43.362 42.059 -0.182 0.000 1.211 290 L HN -0.175 nan 8.230 nan 0.000 0.422 291 P HA -0.119 nan 4.420 nan 0.000 0.216 291 P C 1.737 178.982 177.300 -0.091 0.000 1.150 291 P CA 1.302 64.374 63.100 -0.046 0.000 0.837 291 P CB 0.247 31.920 31.700 -0.045 0.000 0.786 292 M N -2.572 116.914 119.600 -0.189 0.000 2.144 292 M HA -0.205 4.277 4.480 0.004 0.000 0.260 292 M C 1.935 178.107 176.300 -0.212 0.000 1.067 292 M CA 1.834 56.857 55.300 -0.460 0.000 1.095 292 M CB -0.696 31.424 32.600 -0.799 0.000 1.365 292 M HN -0.077 nan 8.290 nan 0.000 0.406 293 F N -0.098 119.742 119.950 -0.183 0.000 2.163 293 F HA -0.165 4.363 4.527 0.003 0.000 0.297 293 F C 2.174 177.938 175.800 -0.060 0.000 1.094 293 F CA 1.239 59.184 58.000 -0.092 0.000 1.290 293 F CB -0.306 38.625 39.000 -0.116 0.000 1.017 293 F HN 0.094 nan 8.300 nan 0.000 0.483 294 C N 1.518 120.813 119.300 -0.009 0.000 2.491 294 C HA -0.043 4.419 4.460 0.004 0.000 0.277 294 C C 2.297 177.224 174.990 -0.106 0.000 1.455 294 C CA 0.787 59.755 59.018 -0.083 0.000 1.758 294 C CB -1.749 25.991 27.740 0.001 0.000 1.745 294 C HN 0.558 nan 8.230 nan 0.000 0.558 295 E N 1.181 121.328 120.200 -0.087 0.000 2.190 295 E HA 0.083 4.435 4.350 0.004 0.000 0.191 295 E C 0.383 176.952 176.600 -0.052 0.000 0.978 295 E CA 0.110 56.482 56.400 -0.046 0.000 0.839 295 E CB -0.162 29.538 29.700 -0.001 0.000 0.787 295 E HN 0.547 nan 8.360 nan 0.000 0.473 296 L N 3.296 124.471 121.223 -0.081 0.000 2.499 296 L HA 0.081 4.423 4.340 0.004 0.000 0.281 296 L C -1.889 174.895 176.870 -0.144 0.000 1.234 296 L CA -1.656 53.127 54.840 -0.095 0.000 0.839 296 L CB -0.525 41.453 42.059 -0.135 0.000 1.104 296 L HN -0.051 nan 8.230 nan 0.000 0.500 297 P HA -0.011 nan 4.420 nan 0.000 0.269 297 P C 0.428 177.653 177.300 -0.126 0.000 1.209 297 P CA -0.308 62.737 63.100 -0.092 0.000 0.776 297 P CB 0.636 32.301 31.700 -0.059 0.000 0.876 298 C N 2.131 121.369 119.300 -0.104 0.000 2.385 298 C HA -0.196 4.267 4.460 0.004 0.000 0.275 298 C C 2.542 177.481 174.990 -0.084 0.000 1.207 298 C CA 1.634 60.592 59.018 -0.100 0.000 1.760 298 C CB -1.585 26.120 27.740 -0.058 0.000 2.051 298 C HN 0.710 nan 8.230 nan 0.000 0.467 299 E N 0.684 120.848 120.200 -0.060 0.000 2.086 299 E HA -0.250 4.103 4.350 0.004 0.000 0.200 299 E C 1.575 178.151 176.600 -0.040 0.000 1.012 299 E CA 1.816 58.191 56.400 -0.041 0.000 0.812 299 E CB -0.319 29.361 29.700 -0.032 0.000 0.743 299 E HN 0.596 nan 8.360 nan 0.000 0.453 300 D N 0.438 120.802 120.400 -0.060 0.000 2.103 300 D HA -0.111 4.532 4.640 0.004 0.000 0.199 300 D C 2.035 178.308 176.300 -0.046 0.000 0.978 300 D CA 0.856 54.829 54.000 -0.044 0.000 0.829 300 D CB -0.251 40.519 40.800 -0.050 0.000 0.981 300 D HN 0.196 nan 8.370 nan 0.000 0.464 301 Q N -0.014 119.678 119.800 -0.180 0.000 2.133 301 Q HA -0.185 4.158 4.340 0.004 0.000 0.208 301 Q C 2.352 178.422 176.000 0.116 0.000 0.991 301 Q CA 1.147 56.802 55.803 -0.248 0.000 0.867 301 Q CB -0.146 28.290 28.738 -0.504 0.000 0.911 301 Q HN 0.365 nan 8.270 nan 0.000 0.417 302 I N -0.060 120.531 120.570 0.035 0.000 2.202 302 I HA -0.260 3.912 4.170 0.004 0.000 0.242 302 I C 2.086 178.229 176.117 0.043 0.000 1.091 302 I CA 0.971 62.300 61.300 0.047 0.000 1.368 302 I CB -0.138 37.866 38.000 0.007 0.000 1.058 302 I HN 0.180 nan 8.210 nan 0.000 0.410 303 I N -0.164 120.426 120.570 0.033 0.000 2.286 303 I HA -0.275 3.898 4.170 0.004 0.000 0.248 303 I C 2.293 178.443 176.117 0.055 0.000 1.115 303 I CA 0.961 62.278 61.300 0.028 0.000 1.392 303 I CB -0.213 37.799 38.000 0.020 0.000 1.065 303 I HN 0.199 nan 8.210 nan 0.000 0.418 304 L N -0.061 121.230 121.223 0.113 0.000 2.056 304 L HA -0.169 4.174 4.340 0.004 0.000 0.207 304 L C 2.307 179.241 176.870 0.105 0.000 1.078 304 L CA 1.701 56.633 54.840 0.153 0.000 0.749 304 L CB -0.907 41.342 42.059 0.317 0.000 0.901 304 L HN 0.197 nan 8.230 nan 0.000 0.433 305 L N -0.810 120.489 121.223 0.126 0.000 2.072 305 L HA -0.172 4.170 4.340 0.004 0.000 0.205 305 L C 2.442 179.285 176.870 -0.044 0.000 1.079 305 L CA 1.432 56.286 54.840 0.024 0.000 0.752 305 L CB -0.305 41.780 42.059 0.043 0.000 0.906 305 L HN 0.155 nan 8.230 nan 0.000 0.436 306 K N -0.700 119.667 120.400 -0.055 0.000 2.209 306 K HA -0.087 4.235 4.320 0.004 0.000 0.204 306 K C 1.922 178.484 176.600 -0.064 0.000 1.048 306 K CA 1.045 57.254 56.287 -0.129 0.000 0.940 306 K CB -0.422 32.010 32.500 -0.114 0.000 0.729 306 K HN 0.537 nan 8.250 nan 0.000 0.451 307 G N 1.014 109.807 108.800 -0.012 0.000 2.403 307 G HA2 -0.233 3.729 3.960 0.004 0.000 0.216 307 G HA3 -0.233 3.729 3.960 0.004 0.000 0.216 307 G C 1.699 176.612 174.900 0.022 0.000 1.154 307 G CA 1.011 46.121 45.100 0.017 0.000 0.784 307 G HN 0.520 nan 8.290 nan 0.000 0.538 308 C N -1.931 117.371 119.300 0.004 0.000 3.070 308 C HA 0.349 4.811 4.460 0.004 0.000 0.280 308 C C 2.534 177.517 174.990 -0.012 0.000 1.264 308 C CA -0.128 58.887 59.018 -0.005 0.000 1.690 308 C CB -1.193 26.538 27.740 -0.015 0.000 2.049 308 C HN 0.395 nan 8.230 nan 0.000 0.636 309 C N 1.599 120.890 119.300 -0.016 0.000 2.367 309 C HA -0.185 4.277 4.460 0.004 0.000 0.276 309 C C 2.781 177.803 174.990 0.053 0.000 1.195 309 C CA 2.432 61.443 59.018 -0.011 0.000 1.756 309 C CB -1.117 26.558 27.740 -0.110 0.000 2.046 309 C HN 0.706 nan 8.230 nan 0.000 0.453 310 M N 0.898 120.586 119.600 0.146 0.000 2.319 310 M HA -0.031 4.451 4.480 0.004 0.000 0.265 310 M C 1.861 178.135 176.300 -0.043 0.000 1.068 310 M CA 1.592 56.921 55.300 0.049 0.000 1.118 310 M CB -0.897 31.720 32.600 0.028 0.000 1.395 310 M HN 0.475 nan 8.290 nan 0.000 0.435 311 E N -0.172 120.016 120.200 -0.021 0.000 2.058 311 E HA -0.205 4.147 4.350 0.004 0.000 0.194 311 E C 2.014 178.549 176.600 -0.107 0.000 0.997 311 E CA 1.816 58.179 56.400 -0.061 0.000 0.801 311 E CB -0.322 29.349 29.700 -0.048 0.000 0.746 311 E HN 0.547 nan 8.360 nan 0.000 0.450 312 I N 0.467 120.970 120.570 -0.112 0.000 2.333 312 I HA -0.218 3.955 4.170 0.004 0.000 0.246 312 I C 2.385 178.400 176.117 -0.171 0.000 1.106 312 I CA 0.776 61.972 61.300 -0.173 0.000 1.411 312 I CB -0.094 37.792 38.000 -0.191 0.000 1.082 312 I HN 0.120 nan 8.210 nan 0.000 0.420 313 M N -0.155 119.369 119.600 -0.126 0.000 2.202 313 M HA -0.198 4.284 4.480 0.004 0.000 0.262 313 M C 2.314 178.514 176.300 -0.165 0.000 1.063 313 M CA 1.643 56.863 55.300 -0.133 0.000 1.097 313 M CB -0.442 32.099 32.600 -0.099 0.000 1.382 313 M HN 0.119 nan 8.290 nan 0.000 0.413 314 S N 0.574 116.176 115.700 -0.163 0.000 2.395 314 S HA -0.023 4.449 4.470 0.004 0.000 0.225 314 S C 1.696 176.186 174.600 -0.184 0.000 1.027 314 S CA 0.633 58.728 58.200 -0.174 0.000 0.965 314 S CB -0.235 62.874 63.200 -0.152 0.000 0.812 314 S HN 0.339 nan 8.310 nan 0.000 0.482 315 L N 2.549 123.662 121.223 -0.184 0.000 1.976 315 L HA -0.047 4.295 4.340 0.004 0.000 0.209 315 L C 2.214 178.963 176.870 -0.202 0.000 1.071 315 L CA 1.788 56.511 54.840 -0.196 0.000 0.746 315 L CB -0.575 41.358 42.059 -0.210 0.000 0.890 315 L HN 0.086 nan 8.230 nan 0.000 0.432 316 R N -0.307 120.065 120.500 -0.213 0.000 2.113 316 R HA -0.224 4.119 4.340 0.004 0.000 0.244 316 R C 2.240 178.396 176.300 -0.240 0.000 1.142 316 R CA 1.607 57.580 56.100 -0.213 0.000 0.953 316 R CB -0.876 29.306 30.300 -0.197 0.000 0.860 316 R HN 0.610 nan 8.270 nan 0.000 0.438 317 A N 1.187 123.869 122.820 -0.231 0.000 1.858 317 A HA -0.117 4.205 4.320 0.004 0.000 0.216 317 A C 2.426 179.865 177.584 -0.243 0.000 1.190 317 A CA 1.686 53.571 52.037 -0.252 0.000 0.617 317 A CB -0.864 17.987 19.000 -0.248 0.000 0.827 317 A HN 0.412 nan 8.150 nan 0.000 0.443 318 A N -0.037 122.648 122.820 -0.225 0.000 1.917 318 A HA -0.099 4.223 4.320 0.004 0.000 0.219 318 A C 2.350 179.873 177.584 -0.102 0.000 1.182 318 A CA 2.515 54.436 52.037 -0.194 0.000 0.633 318 A CB -1.395 17.486 19.000 -0.198 0.000 0.819 318 A HN 1.310 nan 8.150 nan 0.000 0.448 319 V N -2.127 117.721 119.914 -0.110 0.000 2.759 319 V HA -0.050 4.072 4.120 0.004 0.000 0.256 319 V C 1.517 177.598 176.094 -0.021 0.000 1.080 319 V CA 1.766 64.045 62.300 -0.035 0.000 1.101 319 V CB -0.837 30.963 31.823 -0.038 0.000 0.698 319 V HN 0.512 nan 8.190 nan 0.000 0.477 320 R N -0.220 120.172 120.500 -0.180 0.000 2.752 320 R HA 0.224 4.566 4.340 0.004 0.000 0.279 320 R C -0.192 176.140 176.300 0.054 0.000 1.212 320 R CA -0.422 55.544 56.100 -0.222 0.000 1.169 320 R CB -0.240 29.644 30.300 -0.693 0.000 1.286 320 R HN 0.654 nan 8.270 nan 0.000 0.564 321 Y N 1.712 122.000 120.300 -0.020 0.000 2.442 321 Y HA 0.020 4.572 4.550 0.003 0.000 0.330 321 Y C -0.171 175.803 175.900 0.125 0.000 1.129 321 Y CA -0.949 57.144 58.100 -0.013 0.000 1.365 321 Y CB 0.528 38.955 38.460 -0.056 0.000 1.233 321 Y HN -0.005 nan 8.280 nan 0.000 0.529 322 D N 8.975 129.060 120.400 -0.524 0.000 2.427 322 D HA 0.286 4.929 4.640 0.004 0.000 0.226 322 D C -2.015 173.874 176.300 -0.685 0.000 1.076 322 D CA -2.671 51.093 54.000 -0.394 0.000 0.849 322 D CB 1.684 42.426 40.800 -0.097 0.000 1.052 322 D HN 0.338 nan 8.370 nan 0.000 0.515 323 P HA -0.148 nan 4.420 nan 0.000 0.219 323 P C 1.125 178.387 177.300 -0.064 0.000 1.150 323 P CA 0.846 63.812 63.100 -0.223 0.000 0.814 323 P CB 0.370 32.087 31.700 0.028 0.000 0.787 324 E N 1.268 121.441 120.200 -0.046 0.000 2.058 324 E HA -0.169 4.183 4.350 0.004 0.000 0.194 324 E C 1.790 178.408 176.600 0.030 0.000 0.997 324 E CA 2.352 58.755 56.400 0.004 0.000 0.801 324 E CB -0.438 29.268 29.700 0.009 0.000 0.746 324 E HN 0.273 nan 8.360 nan 0.000 0.450 325 S N -0.526 115.204 115.700 0.050 0.000 2.486 325 S HA 0.055 4.527 4.470 0.004 0.000 0.220 325 S C 0.459 175.142 174.600 0.137 0.000 1.011 325 S CA 0.443 58.722 58.200 0.132 0.000 0.921 325 S CB 0.131 63.525 63.200 0.323 0.000 0.785 325 S HN 0.417 nan 8.310 nan 0.000 0.517 326 E N 1.609 121.852 120.200 0.072 0.000 2.513 326 E HA -0.148 4.204 4.350 0.004 0.000 0.257 326 E C -0.494 176.342 176.600 0.393 0.000 1.098 326 E CA 0.759 57.288 56.400 0.215 0.000 0.752 326 E CB -2.192 27.650 29.700 0.237 0.000 1.324 326 E HN 0.834 nan 8.360 nan 0.000 0.403 327 T N -2.060 112.657 114.554 0.271 0.000 2.918 327 T HA 0.727 5.079 4.350 0.004 0.000 0.286 327 T C 0.303 175.122 174.700 0.199 0.000 1.026 327 T CA -0.969 61.333 62.100 0.336 0.000 1.031 327 T CB 1.930 70.928 68.868 0.218 0.000 1.046 327 T HN 0.132 nan 8.240 nan 0.000 0.479 328 L N 1.646 122.935 121.223 0.111 0.000 2.360 328 L HA 0.507 4.849 4.340 0.004 0.000 0.271 328 L C 0.287 177.106 176.870 -0.085 0.000 1.057 328 L CA -0.934 53.843 54.840 -0.105 0.000 0.803 328 L CB 1.643 43.477 42.059 -0.375 0.000 1.207 328 L HN 0.780 nan 8.230 nan 0.000 0.445 329 T N 3.402 117.871 114.554 -0.141 0.000 2.801 329 T HA 0.446 4.798 4.350 0.004 0.000 0.306 329 T C -0.028 174.541 174.700 -0.220 0.000 1.020 329 T CA -0.484 61.514 62.100 -0.170 0.000 0.948 329 T CB 0.208 68.977 68.868 -0.165 0.000 0.962 329 T HN 0.250 nan 8.240 nan 0.000 0.465 330 L N 3.909 125.041 121.223 -0.152 0.000 2.360 330 L HA 0.273 4.616 4.340 0.004 0.000 0.276 330 L C 0.798 177.585 176.870 -0.138 0.000 1.121 330 L CA -0.498 54.251 54.840 -0.152 0.000 0.845 330 L CB -0.016 41.978 42.059 -0.108 0.000 1.143 330 L HN 0.626 nan 8.230 nan 0.000 0.452 331 N N 2.237 120.840 118.700 -0.163 0.000 2.753 331 N HA -0.204 4.538 4.740 0.004 0.000 0.251 331 N C 0.961 176.377 175.510 -0.156 0.000 1.097 331 N CA 1.331 54.295 53.050 -0.142 0.000 0.786 331 N CB -1.121 37.311 38.487 -0.090 0.000 1.137 331 N HN 1.089 nan 8.380 nan 0.000 0.566 332 G N -0.462 108.197 108.800 -0.234 0.000 2.168 332 G HA2 -0.358 3.604 3.960 0.004 0.000 0.257 332 G HA3 -0.358 3.604 3.960 0.004 0.000 0.257 332 G C 0.583 175.439 174.900 -0.073 0.000 0.997 332 G CA 1.325 46.295 45.100 -0.216 0.000 0.708 332 G HN 0.777 nan 8.290 nan 0.000 0.520 333 E N -2.185 117.970 120.200 -0.075 0.000 2.550 333 E HA 0.299 4.651 4.350 0.004 0.000 0.206 333 E C 1.196 177.771 176.600 -0.042 0.000 0.845 333 E CA -0.168 56.212 56.400 -0.034 0.000 1.461 333 E CB 0.265 29.953 29.700 -0.019 0.000 1.452 333 E HN 0.515 nan 8.360 nan 0.000 0.780 334 M N 2.457 122.029 119.600 -0.047 0.000 2.027 334 M HA 0.566 5.049 4.480 0.004 0.000 0.329 334 M C -1.157 175.110 176.300 -0.055 0.000 0.971 334 M CA -0.515 54.772 55.300 -0.022 0.000 0.933 334 M CB 1.229 33.861 32.600 0.054 0.000 1.392 334 M HN 0.132 nan 8.290 nan 0.000 0.394 335 A N 4.405 127.128 122.820 -0.163 0.000 2.450 335 A HA 0.605 4.927 4.320 0.004 0.000 0.255 335 A C -0.301 177.270 177.584 -0.021 0.000 1.096 335 A CA -0.390 51.520 52.037 -0.212 0.000 0.778 335 A CB 0.125 18.724 19.000 -0.668 0.000 1.031 335 A HN 0.923 nan 8.150 nan 0.000 0.494 336 V N 0.083 120.060 119.914 0.104 0.000 3.130 336 V HA 0.898 5.020 4.120 0.004 0.000 0.310 336 V C 0.085 176.372 176.094 0.323 0.000 1.158 336 V CA -0.250 62.185 62.300 0.225 0.000 1.029 336 V CB 1.333 33.318 31.823 0.271 0.000 1.057 336 V HN 1.100 nan 8.190 nan 0.000 0.436 337 T N -1.318 113.397 114.554 0.270 0.000 2.897 337 T HA 0.453 4.805 4.350 0.004 0.000 0.278 337 T C 0.991 175.675 174.700 -0.026 0.000 0.981 337 T CA 0.114 62.328 62.100 0.190 0.000 0.973 337 T CB 1.618 70.525 68.868 0.064 0.000 1.092 337 T HN 0.982 nan 8.240 nan 0.000 0.543 338 R N 0.324 120.375 120.500 -0.748 0.000 2.113 338 R HA -0.138 4.204 4.340 0.004 0.000 0.244 338 R C 2.437 178.548 176.300 -0.315 0.000 1.142 338 R CA 2.244 57.717 56.100 -1.046 0.000 0.953 338 R CB -1.298 28.341 30.300 -1.102 0.000 0.860 338 R HN 0.862 nan 8.270 nan 0.000 0.438 339 G N -0.189 108.506 108.800 -0.175 0.000 2.422 339 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 339 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 339 G C 1.216 176.132 174.900 0.027 0.000 1.140 339 G CA 0.646 45.712 45.100 -0.058 0.000 0.775 339 G HN 0.478 nan 8.290 nan 0.000 0.545 340 Q N -0.676 119.173 119.800 0.082 0.000 2.083 340 Q HA 0.068 4.411 4.340 0.004 0.000 0.198 340 Q C 2.455 178.629 176.000 0.289 0.000 0.969 340 Q CA 0.764 56.686 55.803 0.198 0.000 0.838 340 Q CB -0.236 28.652 28.738 0.250 0.000 0.900 340 Q HN 0.400 nan 8.270 nan 0.000 0.436 341 L N 1.574 122.896 121.223 0.166 0.000 2.027 341 L HA -0.154 4.188 4.340 0.004 0.000 0.206 341 L C 2.308 179.206 176.870 0.045 0.000 1.074 341 L CA 1.824 56.657 54.840 -0.012 0.000 0.745 341 L CB -0.512 41.551 42.059 0.008 0.000 0.898 341 L HN 0.061 nan 8.230 nan 0.000 0.433 342 K N -0.408 120.022 120.400 0.049 0.000 2.001 342 K HA -0.280 4.042 4.320 0.004 0.000 0.223 342 K C 1.895 178.537 176.600 0.071 0.000 1.055 342 K CA 2.322 58.632 56.287 0.038 0.000 0.965 342 K CB -0.300 32.195 32.500 -0.007 0.000 0.730 342 K HN 0.380 nan 8.250 nan 0.000 0.449 343 N N -0.083 118.668 118.700 0.084 0.000 2.309 343 N HA -0.088 4.654 4.740 0.004 0.000 0.182 343 N C 1.647 177.251 175.510 0.157 0.000 1.018 343 N CA 1.296 54.401 53.050 0.091 0.000 0.876 343 N CB -0.487 38.042 38.487 0.070 0.000 0.972 343 N HN 0.483 nan 8.380 nan 0.000 0.434 344 G N -0.827 108.143 108.800 0.284 0.000 2.776 344 G HA2 0.208 4.171 3.960 0.004 0.000 0.209 344 G HA3 0.208 4.171 3.960 0.004 0.000 0.209 344 G C 0.959 176.134 174.900 0.458 0.000 1.145 344 G CA 0.851 46.232 45.100 0.469 0.000 0.791 344 G HN 0.505 nan 8.290 nan 0.000 0.530 345 G N -0.739 108.219 108.800 0.263 0.000 2.738 345 G HA2 -0.204 3.758 3.960 0.004 0.000 0.195 345 G HA3 -0.204 3.758 3.960 0.004 0.000 0.195 345 G C 1.110 176.109 174.900 0.165 0.000 1.001 345 G CA 0.113 45.346 45.100 0.220 0.000 0.759 345 G HN 0.244 nan 8.290 nan 0.000 0.494 346 L N 1.202 122.506 121.223 0.134 0.000 2.446 346 L HA 0.332 4.674 4.340 0.004 0.000 0.219 346 L C 2.220 179.133 176.870 0.070 0.000 1.116 346 L CA 1.158 56.068 54.840 0.116 0.000 0.844 346 L CB -0.652 41.447 42.059 0.068 0.000 0.970 346 L HN 0.785 nan 8.230 nan 0.000 0.457 347 G N 0.512 109.337 108.800 0.041 0.000 2.583 347 G HA2 -0.406 3.557 3.960 0.004 0.000 0.292 347 G HA3 -0.406 3.557 3.960 0.004 0.000 0.292 347 G C 0.808 175.713 174.900 0.008 0.000 1.203 347 G CA 0.307 45.409 45.100 0.003 0.000 0.987 347 G HN 0.012 nan 8.290 nan 0.000 0.554 348 V N 0.714 120.627 119.914 -0.002 0.000 2.720 348 V HA -0.087 4.035 4.120 0.004 0.000 0.256 348 V C 3.073 179.181 176.094 0.023 0.000 1.082 348 V CA 2.564 64.866 62.300 0.003 0.000 1.101 348 V CB -0.260 31.559 31.823 -0.005 0.000 0.693 348 V HN 0.742 nan 8.190 nan 0.000 0.479 349 V N -0.383 119.555 119.914 0.039 0.000 2.469 349 V HA -0.262 3.861 4.120 0.004 0.000 0.251 349 V C 2.658 178.785 176.094 0.054 0.000 1.064 349 V CA 2.348 64.678 62.300 0.049 0.000 1.066 349 V CB -0.744 31.128 31.823 0.083 0.000 0.667 349 V HN 0.703 nan 8.190 nan 0.000 0.461 350 S N -0.295 115.446 115.700 0.068 0.000 2.359 350 S HA -0.276 4.196 4.470 0.004 0.000 0.224 350 S C 1.842 176.567 174.600 0.208 0.000 1.035 350 S CA 1.992 60.276 58.200 0.140 0.000 1.018 350 S CB -0.491 62.770 63.200 0.101 0.000 0.876 350 S HN 0.666 nan 8.310 nan 0.000 0.448 351 D N 1.040 121.491 120.400 0.086 0.000 2.149 351 D HA -0.088 4.554 4.640 0.004 0.000 0.198 351 D C 2.139 178.483 176.300 0.073 0.000 0.990 351 D CA 1.358 55.397 54.000 0.064 0.000 0.839 351 D CB -0.380 40.425 40.800 0.008 0.000 0.948 351 D HN 0.556 nan 8.370 nan 0.000 0.460 352 A N 0.677 123.524 122.820 0.044 0.000 1.929 352 A HA -0.058 4.264 4.320 0.004 0.000 0.216 352 A C 2.347 179.920 177.584 -0.019 0.000 1.176 352 A CA 0.509 52.549 52.037 0.005 0.000 0.628 352 A CB -0.440 18.558 19.000 -0.004 0.000 0.816 352 A HN 0.150 nan 8.150 nan 0.000 0.444 353 I N -1.902 118.663 120.570 -0.008 0.000 2.202 353 I HA -0.205 3.967 4.170 0.004 0.000 0.242 353 I C 2.243 178.258 176.117 -0.170 0.000 1.091 353 I CA 1.253 62.491 61.300 -0.103 0.000 1.368 353 I CB -0.499 37.421 38.000 -0.134 0.000 1.058 353 I HN 0.246 nan 8.210 nan 0.000 0.410 354 F N 1.620 121.486 119.950 -0.141 0.000 2.126 354 F HA -0.249 4.281 4.527 0.005 0.000 0.299 354 F C 2.297 177.901 175.800 -0.328 0.000 1.096 354 F CA 1.707 59.573 58.000 -0.223 0.000 1.255 354 F CB -0.520 38.399 39.000 -0.135 0.000 0.997 354 F HN 0.117 nan 8.300 nan 0.000 0.479 355 D N -0.187 120.193 120.400 -0.032 0.000 2.144 355 D HA -0.140 4.502 4.640 0.004 0.000 0.200 355 D C 2.260 178.480 176.300 -0.134 0.000 0.978 355 D CA 0.827 54.777 54.000 -0.083 0.000 0.833 355 D CB -0.701 40.080 40.800 -0.031 0.000 0.961 355 D HN 0.183 nan 8.370 nan 0.000 0.470 356 L N 1.008 122.145 121.223 -0.142 0.000 2.083 356 L HA -0.011 4.332 4.340 0.004 0.000 0.209 356 L C 2.131 178.878 176.870 -0.206 0.000 1.083 356 L CA 1.957 56.696 54.840 -0.168 0.000 0.752 356 L CB -0.852 41.107 42.059 -0.166 0.000 0.899 356 L HN 0.047 nan 8.230 nan 0.000 0.433 357 G N -0.773 107.851 108.800 -0.294 0.000 2.422 357 G HA2 -0.267 3.696 3.960 0.004 0.000 0.218 357 G HA3 -0.267 3.696 3.960 0.004 0.000 0.218 357 G C 1.473 176.165 174.900 -0.348 0.000 1.146 357 G CA 1.137 46.027 45.100 -0.350 0.000 0.769 357 G HN 0.447 nan 8.290 nan 0.000 0.547 358 M N 0.248 119.596 119.600 -0.419 0.000 2.160 358 M HA 0.055 4.537 4.480 0.004 0.000 0.264 358 M C 2.878 179.189 176.300 0.019 0.000 1.073 358 M CA 0.962 56.157 55.300 -0.176 0.000 1.142 358 M CB -0.261 32.250 32.600 -0.148 0.000 1.358 358 M HN 0.150 nan 8.290 nan 0.000 0.422 359 S N 0.804 116.501 115.700 -0.005 0.000 2.365 359 S HA -0.132 4.341 4.470 0.004 0.000 0.225 359 S C 1.731 176.445 174.600 0.191 0.000 1.039 359 S CA 1.285 59.537 58.200 0.087 0.000 1.033 359 S CB -0.259 62.936 63.200 -0.009 0.000 0.887 359 S HN 0.228 nan 8.310 nan 0.000 0.447 360 L N 1.379 122.619 121.223 0.029 0.000 2.275 360 L HA 0.083 4.425 4.340 0.004 0.000 0.215 360 L C 2.376 179.429 176.870 0.304 0.000 1.119 360 L CA 1.043 55.910 54.840 0.044 0.000 0.790 360 L CB -1.495 40.510 42.059 -0.090 0.000 0.919 360 L HN 0.199 nan 8.230 nan 0.000 0.443 361 S N -0.331 115.532 115.700 0.272 0.000 2.372 361 S HA -0.219 4.253 4.470 0.004 0.000 0.227 361 S C 1.918 176.694 174.600 0.294 0.000 1.044 361 S CA 1.828 60.197 58.200 0.282 0.000 1.050 361 S CB -0.186 63.175 63.200 0.269 0.000 0.901 361 S HN 0.694 nan 8.310 nan 0.000 0.447 362 S N -0.475 115.415 115.700 0.317 0.000 2.631 362 S HA 0.212 4.684 4.470 0.004 0.000 0.217 362 S C 1.082 175.841 174.600 0.264 0.000 0.958 362 S CA -0.119 58.225 58.200 0.239 0.000 0.920 362 S CB -0.417 62.875 63.200 0.155 0.000 0.776 362 S HN 0.382 nan 8.310 nan 0.000 0.517 363 F N 1.941 122.027 119.950 0.226 0.000 2.530 363 F HA 0.339 4.868 4.527 0.003 0.000 0.292 363 F C 0.830 176.873 175.800 0.405 0.000 1.109 363 F CA -0.352 57.837 58.000 0.316 0.000 1.450 363 F CB -0.818 38.302 39.000 0.200 0.000 1.114 363 F HN 0.193 nan 8.300 nan 0.000 0.560 364 N N 1.087 120.073 118.700 0.476 0.000 2.714 364 N HA -0.211 4.531 4.740 0.004 0.000 0.252 364 N C -0.767 175.009 175.510 0.444 0.000 1.014 364 N CA -0.119 53.160 53.050 0.382 0.000 0.735 364 N CB -1.560 37.098 38.487 0.284 0.000 0.924 364 N HN 0.172 nan 8.380 nan 0.000 0.540 365 L N 0.103 121.590 121.223 0.440 0.000 2.506 365 L HA 0.067 4.409 4.340 0.004 0.000 0.281 365 L C 1.204 178.280 176.870 0.342 0.000 1.228 365 L CA 0.095 55.195 54.840 0.434 0.000 0.850 365 L CB 0.121 42.369 42.059 0.314 0.000 1.110 365 L HN 0.299 nan 8.230 nan 0.000 0.496 366 D N 0.052 120.662 120.400 0.351 0.000 2.564 366 D HA 0.092 4.735 4.640 0.004 0.000 0.273 366 D C 0.319 176.753 176.300 0.223 0.000 1.192 366 D CA -0.545 53.624 54.000 0.281 0.000 1.080 366 D CB 0.560 41.547 40.800 0.312 0.000 1.160 366 D HN 0.360 nan 8.370 nan 0.000 0.607 367 D N -0.897 119.624 120.400 0.202 0.000 2.149 367 D HA -0.087 4.556 4.640 0.004 0.000 0.201 367 D C 1.790 178.161 176.300 0.119 0.000 0.972 367 D CA 1.327 55.449 54.000 0.202 0.000 0.835 367 D CB -0.276 40.636 40.800 0.186 0.000 0.966 367 D HN 0.437 nan 8.370 nan 0.000 0.476 368 T N 1.038 115.623 114.554 0.051 0.000 2.788 368 T HA -0.127 4.225 4.350 0.004 0.000 0.268 368 T C 1.809 176.350 174.700 -0.266 0.000 1.044 368 T CA 1.087 63.098 62.100 -0.148 0.000 1.139 368 T CB -0.032 68.642 68.868 -0.322 0.000 0.867 368 T HN 0.260 nan 8.240 nan 0.000 0.454 369 E N 0.162 120.317 120.200 -0.075 0.000 2.072 369 E HA -0.048 4.304 4.350 0.004 0.000 0.190 369 E C 2.368 178.840 176.600 -0.212 0.000 0.982 369 E CA 0.692 57.081 56.400 -0.020 0.000 0.803 369 E CB -0.062 29.909 29.700 0.451 0.000 0.755 369 E HN 0.233 nan 8.360 nan 0.000 0.453 370 V N 1.500 121.322 119.914 -0.153 0.000 2.307 370 V HA -0.272 3.850 4.120 0.004 0.000 0.245 370 V C 2.360 178.109 176.094 -0.575 0.000 1.045 370 V CA 1.804 63.916 62.300 -0.315 0.000 1.024 370 V CB -0.836 30.813 31.823 -0.289 0.000 0.651 370 V HN 0.312 nan 8.190 nan 0.000 0.449 371 A N -0.017 122.458 122.820 -0.574 0.000 1.873 371 A HA -0.235 4.088 4.320 0.004 0.000 0.218 371 A C 2.256 179.571 177.584 -0.449 0.000 1.193 371 A CA 2.262 53.990 52.037 -0.515 0.000 0.629 371 A CB -0.674 18.224 19.000 -0.171 0.000 0.826 371 A HN 0.496 nan 8.150 nan 0.000 0.447 372 L N -0.996 119.893 121.223 -0.555 0.000 2.027 372 L HA -0.158 4.184 4.340 0.004 0.000 0.206 372 L C 2.648 179.138 176.870 -0.633 0.000 1.074 372 L CA 1.036 55.458 54.840 -0.697 0.000 0.745 372 L CB -0.496 40.855 42.059 -1.181 0.000 0.898 372 L HN 0.410 nan 8.230 nan 0.000 0.433 373 L N -0.469 120.378 121.223 -0.628 0.000 1.997 373 L HA -0.349 3.993 4.340 0.004 0.000 0.216 373 L C 2.772 179.488 176.870 -0.256 0.000 1.074 373 L CA 1.700 56.407 54.840 -0.222 0.000 0.763 373 L CB -0.384 41.592 42.059 -0.139 0.000 0.890 373 L HN 0.388 nan 8.230 nan 0.000 0.434 374 Q N -1.116 118.458 119.800 -0.376 0.000 2.234 374 Q HA -0.214 4.128 4.340 0.004 0.000 0.206 374 Q C 2.178 178.075 176.000 -0.172 0.000 0.980 374 Q CA 1.500 57.083 55.803 -0.366 0.000 0.869 374 Q CB -0.195 28.081 28.738 -0.770 0.000 0.912 374 Q HN 0.614 nan 8.270 nan 0.000 0.436 375 A N 0.006 122.675 122.820 -0.252 0.000 1.970 375 A HA -0.058 4.264 4.320 0.004 0.000 0.216 375 A C 2.263 179.631 177.584 -0.359 0.000 1.170 375 A CA 0.687 52.444 52.037 -0.466 0.000 0.645 375 A CB -0.305 17.994 19.000 -1.167 0.000 0.816 375 A HN 0.188 nan 8.150 nan 0.000 0.447 376 V N 0.394 120.181 119.914 -0.211 0.000 2.343 376 V HA -0.264 3.858 4.120 0.004 0.000 0.247 376 V C 2.550 178.637 176.094 -0.011 0.000 1.051 376 V CA 2.019 64.307 62.300 -0.020 0.000 1.036 376 V CB -0.799 31.063 31.823 0.065 0.000 0.654 376 V HN 0.578 nan 8.190 nan 0.000 0.451 377 L N -0.802 120.390 121.223 -0.052 0.000 2.046 377 L HA -0.173 4.169 4.340 0.004 0.000 0.208 377 L C 2.444 179.307 176.870 -0.012 0.000 1.077 377 L CA 1.206 56.023 54.840 -0.039 0.000 0.747 377 L CB -0.699 41.316 42.059 -0.072 0.000 0.896 377 L HN 0.338 nan 8.230 nan 0.000 0.432 378 L N -0.392 120.818 121.223 -0.022 0.000 1.994 378 L HA -0.131 4.211 4.340 0.004 0.000 0.208 378 L C 1.740 178.656 176.870 0.076 0.000 1.071 378 L CA 1.810 56.650 54.840 -0.000 0.000 0.745 378 L CB -0.326 41.699 42.059 -0.057 0.000 0.892 378 L HN 0.172 nan 8.230 nan 0.000 0.431 379 M N 0.602 120.265 119.600 0.105 0.000 3.607 379 M HA 0.179 4.661 4.480 0.004 0.000 0.206 379 M C 0.138 176.526 176.300 0.146 0.000 1.314 379 M CA 0.290 55.707 55.300 0.195 0.000 1.526 379 M CB -1.160 31.635 32.600 0.325 0.000 1.101 379 M HN 0.115 nan 8.290 nan 0.000 0.539 380 S N 0.797 116.557 115.700 0.100 0.000 2.410 380 S HA 0.183 4.655 4.470 0.004 0.000 0.304 380 S C 1.188 175.827 174.600 0.065 0.000 1.095 380 S CA -0.428 57.813 58.200 0.069 0.000 1.089 380 S CB 0.876 64.102 63.200 0.044 0.000 0.968 380 S HN 0.639 nan 8.310 nan 0.000 0.480 381 S N 1.723 117.457 115.700 0.056 0.000 2.603 381 S HA -0.049 4.423 4.470 0.004 0.000 0.220 381 S C 0.969 175.585 174.600 0.028 0.000 0.967 381 S CA 0.275 58.501 58.200 0.043 0.000 0.920 381 S CB -0.104 63.116 63.200 0.032 0.000 0.773 381 S HN 0.796 nan 8.310 nan 0.000 0.529 382 D N 0.155 120.570 120.400 0.026 0.000 2.369 382 D HA 0.037 4.679 4.640 0.004 0.000 0.211 382 D C 0.049 176.360 176.300 0.018 0.000 1.077 382 D CA -0.451 53.559 54.000 0.018 0.000 0.842 382 D CB -0.110 40.698 40.800 0.013 0.000 0.947 382 D HN 0.078 nan 8.370 nan 0.000 0.509 383 R N 2.411 122.926 120.500 0.025 0.000 2.640 383 R HA 0.174 4.517 4.340 0.004 0.000 0.270 383 R C -2.084 174.225 176.300 0.016 0.000 1.024 383 R CA -1.561 54.553 56.100 0.023 0.000 1.085 383 R CB -0.840 29.478 30.300 0.030 0.000 0.963 383 R HN 0.213 nan 8.270 nan 0.000 0.426 384 P HA 0.061 nan 4.420 nan 0.000 0.268 384 P C 0.620 177.923 177.300 0.005 0.000 1.204 384 P CA 0.358 63.462 63.100 0.007 0.000 0.768 384 P CB 0.626 32.330 31.700 0.005 0.000 0.842 385 G N 1.919 110.720 108.800 0.002 0.000 2.199 385 G HA2 -0.244 3.718 3.960 0.004 0.000 0.254 385 G HA3 -0.244 3.718 3.960 0.004 0.000 0.254 385 G C 0.044 174.943 174.900 -0.001 0.000 0.982 385 G CA -0.288 44.812 45.100 -0.001 0.000 0.632 385 G HN 0.487 nan 8.290 nan 0.000 0.529 386 L N 0.941 122.166 121.223 0.004 0.000 2.513 386 L HA 0.396 4.738 4.340 0.004 0.000 0.272 386 L C 2.060 178.928 176.870 -0.004 0.000 1.187 386 L CA 0.328 55.170 54.840 0.004 0.000 0.895 386 L CB 0.815 42.882 42.059 0.014 0.000 1.147 386 L HN 0.312 nan 8.230 nan 0.000 0.483 387 A N 3.047 125.862 122.820 -0.009 0.000 1.855 387 A HA -0.105 4.217 4.320 0.004 0.000 0.215 387 A C 1.134 178.708 177.584 -0.016 0.000 1.191 387 A CA 0.910 52.938 52.037 -0.014 0.000 0.613 387 A CB -0.372 18.617 19.000 -0.019 0.000 0.829 387 A HN 0.776 nan 8.150 nan 0.000 0.442 388 C N 0.842 120.132 119.300 -0.017 0.000 2.379 388 C HA 0.435 4.897 4.460 0.004 0.000 0.476 388 C C 1.866 176.840 174.990 -0.027 0.000 1.068 388 C CA -0.833 58.169 59.018 -0.026 0.000 1.406 388 C CB -1.494 26.229 27.740 -0.028 0.000 1.496 388 C HN 0.380 nan 8.230 nan 0.000 0.551 389 V N 1.992 121.892 119.914 -0.023 0.000 2.255 389 V HA -0.233 3.889 4.120 0.004 0.000 0.247 389 V C 2.368 178.440 176.094 -0.036 0.000 1.051 389 V CA 2.137 64.426 62.300 -0.017 0.000 1.018 389 V CB -0.368 31.448 31.823 -0.012 0.000 0.641 389 V HN 0.709 nan 8.190 nan 0.000 0.445 390 E N -0.608 119.559 120.200 -0.054 0.000 2.152 390 E HA -0.150 4.202 4.350 0.004 0.000 0.192 390 E C 2.385 178.903 176.600 -0.138 0.000 0.983 390 E CA 0.718 57.073 56.400 -0.074 0.000 0.818 390 E CB -0.152 29.509 29.700 -0.064 0.000 0.758 390 E HN 0.446 nan 8.360 nan 0.000 0.467 391 R N 0.488 120.879 120.500 -0.183 0.000 2.153 391 R HA -0.002 4.340 4.340 0.004 0.000 0.218 391 R C 1.906 177.893 176.300 -0.521 0.000 1.072 391 R CA 0.746 56.622 56.100 -0.374 0.000 0.990 391 R CB 0.037 30.168 30.300 -0.282 0.000 0.889 391 R HN 0.166 nan 8.270 nan 0.000 0.452 392 I N 0.331 120.790 120.570 -0.185 0.000 2.333 392 I HA -0.160 4.013 4.170 0.004 0.000 0.246 392 I C 2.078 178.215 176.117 0.033 0.000 1.106 392 I CA 1.100 62.406 61.300 0.010 0.000 1.411 392 I CB -0.255 37.797 38.000 0.086 0.000 1.082 392 I HN 0.261 nan 8.210 nan 0.000 0.420 393 E N 1.079 121.271 120.200 -0.013 0.000 2.118 393 E HA -0.306 4.046 4.350 0.004 0.000 0.195 393 E C 2.143 178.742 176.600 -0.002 0.000 0.992 393 E CA 1.510 57.917 56.400 0.011 0.000 0.804 393 E CB 0.043 29.740 29.700 -0.006 0.000 0.741 393 E HN 0.304 nan 8.360 nan 0.000 0.458 394 K N -0.367 119.970 120.400 -0.104 0.000 2.031 394 K HA -0.166 4.156 4.320 0.004 0.000 0.205 394 K C 1.840 178.427 176.600 -0.023 0.000 1.049 394 K CA 1.191 57.412 56.287 -0.109 0.000 0.939 394 K CB -0.138 32.237 32.500 -0.207 0.000 0.717 394 K HN 0.071 nan 8.250 nan 0.000 0.438 395 Y N 1.631 121.928 120.300 -0.005 0.000 2.151 395 Y HA -0.241 4.312 4.550 0.006 0.000 0.284 395 Y C 2.519 178.462 175.900 0.072 0.000 1.166 395 Y CA 1.497 59.572 58.100 -0.042 0.000 1.163 395 Y CB -1.039 37.458 38.460 0.061 0.000 0.974 395 Y HN 0.335 nan 8.280 nan 0.000 0.511 396 Q N 0.104 120.107 119.800 0.338 0.000 2.124 396 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 396 Q C 1.485 177.640 176.000 0.259 0.000 0.977 396 Q CA 1.650 57.662 55.803 0.349 0.000 0.850 396 Q CB -0.024 28.850 28.738 0.227 0.000 0.901 396 Q HN 0.429 nan 8.270 nan 0.000 0.429 397 D N -0.380 120.111 120.400 0.152 0.000 2.117 397 D HA -0.088 4.554 4.640 0.004 0.000 0.198 397 D C 2.013 178.361 176.300 0.079 0.000 0.982 397 D CA 1.125 55.190 54.000 0.108 0.000 0.828 397 D CB -0.027 40.809 40.800 0.059 0.000 0.967 397 D HN 0.166 nan 8.370 nan 0.000 0.464 398 S N 0.510 116.221 115.700 0.019 0.000 2.359 398 S HA -0.157 4.315 4.470 0.004 0.000 0.224 398 S C 1.815 176.380 174.600 -0.058 0.000 1.035 398 S CA 0.902 59.053 58.200 -0.081 0.000 1.018 398 S CB -0.393 62.674 63.200 -0.221 0.000 0.876 398 S HN 0.211 nan 8.310 nan 0.000 0.448 399 F N 1.141 121.145 119.950 0.091 0.000 2.259 399 F HA 0.116 4.644 4.527 0.002 0.000 0.298 399 F C 1.946 177.837 175.800 0.152 0.000 1.088 399 F CA 0.399 58.449 58.000 0.084 0.000 1.358 399 F CB -0.567 38.477 39.000 0.072 0.000 1.040 399 F HN 0.108 nan 8.300 nan 0.000 0.505 400 L N -1.135 120.302 121.223 0.356 0.000 2.109 400 L HA -0.163 4.179 4.340 0.004 0.000 0.207 400 L C 2.305 179.308 176.870 0.221 0.000 1.086 400 L CA 0.493 55.557 54.840 0.374 0.000 0.760 400 L CB -0.452 41.786 42.059 0.298 0.000 0.910 400 L HN 0.118 nan 8.230 nan 0.000 0.437 401 L N -0.275 120.980 121.223 0.054 0.000 2.072 401 L HA -0.075 4.267 4.340 0.004 0.000 0.205 401 L C 2.621 179.295 176.870 -0.327 0.000 1.079 401 L CA 1.896 56.613 54.840 -0.205 0.000 0.752 401 L CB -0.732 41.258 42.059 -0.115 0.000 0.906 401 L HN 0.153 nan 8.230 nan 0.000 0.436 402 A N -1.130 121.658 122.820 -0.054 0.000 1.940 402 A HA -0.260 4.062 4.320 0.004 0.000 0.219 402 A C 2.254 179.897 177.584 0.099 0.000 1.176 402 A CA 1.730 53.767 52.037 -0.000 0.000 0.631 402 A CB -1.002 18.008 19.000 0.016 0.000 0.814 402 A HN 0.467 nan 8.150 nan 0.000 0.446 403 F N 0.759 120.703 119.950 -0.010 0.000 2.113 403 F HA -0.091 4.439 4.527 0.005 0.000 0.297 403 F C 2.167 177.873 175.800 -0.155 0.000 1.103 403 F CA 1.668 59.708 58.000 0.067 0.000 1.248 403 F CB -0.822 38.345 39.000 0.279 0.000 0.999 403 F HN 0.513 nan 8.300 nan 0.000 0.475 404 E N -0.819 119.116 120.200 -0.442 0.000 2.051 404 E HA -0.245 4.107 4.350 0.004 0.000 0.192 404 E C 2.197 178.550 176.600 -0.412 0.000 0.991 404 E CA 1.657 57.414 56.400 -1.072 0.000 0.799 404 E CB -0.418 28.642 29.700 -1.066 0.000 0.748 404 E HN 0.620 nan 8.360 nan 0.000 0.449 405 H N -1.619 117.338 119.070 -0.189 0.000 2.387 405 H HA -0.184 4.374 4.556 0.003 0.000 0.299 405 H C 1.920 177.227 175.328 -0.036 0.000 1.099 405 H CA 1.337 57.317 56.048 -0.113 0.000 1.315 405 H CB -0.170 29.523 29.762 -0.114 0.000 1.380 405 H HN 0.298 nan 8.280 nan 0.000 0.513 406 Y N 0.621 120.933 120.300 0.020 0.000 2.293 406 Y HA -0.180 4.372 4.550 0.003 0.000 0.291 406 Y C 2.130 178.191 175.900 0.268 0.000 1.137 406 Y CA 0.846 58.995 58.100 0.082 0.000 1.202 406 Y CB -0.054 38.457 38.460 0.086 0.000 0.990 406 Y HN 0.079 nan 8.280 nan 0.000 0.537 407 I N 0.503 121.222 120.570 0.249 0.000 2.500 407 I HA -0.226 3.947 4.170 0.004 0.000 0.252 407 I C 1.759 177.896 176.117 0.033 0.000 1.142 407 I CA 0.978 62.397 61.300 0.198 0.000 1.451 407 I CB -0.569 37.529 38.000 0.164 0.000 1.093 407 I HN 0.198 nan 8.210 nan 0.000 0.430 408 N N -0.320 118.380 118.700 -0.000 0.000 2.205 408 N HA -0.252 4.490 4.740 0.004 0.000 0.186 408 N C 1.652 177.172 175.510 0.016 0.000 1.015 408 N CA 1.411 54.457 53.050 -0.007 0.000 0.862 408 N CB -0.380 38.112 38.487 0.008 0.000 0.986 408 N HN 0.644 nan 8.380 nan 0.000 0.429 409 Y N -0.780 119.446 120.300 -0.123 0.000 2.458 409 Y HA 0.340 4.893 4.550 0.003 0.000 0.256 409 Y C 1.627 177.408 175.900 -0.199 0.000 1.159 409 Y CA -0.108 57.914 58.100 -0.129 0.000 1.261 409 Y CB 0.298 38.710 38.460 -0.079 0.000 1.119 409 Y HN -0.189 nan 8.280 nan 0.000 0.524 410 R N 1.316 121.546 120.500 -0.449 0.000 2.237 410 R HA 0.094 4.436 4.340 0.004 0.000 0.195 410 R C -0.048 175.913 176.300 -0.564 0.000 0.956 410 R CA 0.248 55.976 56.100 -0.620 0.000 1.029 410 R CB -0.031 30.060 30.300 -0.348 0.000 0.972 410 R HN 0.292 nan 8.270 nan 0.000 0.493 411 K N 2.014 122.166 120.400 -0.414 0.000 5.095 411 K HA -0.192 4.130 4.320 0.004 0.000 0.311 411 K C -0.663 175.567 176.600 -0.616 0.000 0.785 411 K CA 0.662 56.699 56.287 -0.417 0.000 0.935 411 K CB -0.961 31.334 32.500 -0.341 0.000 1.912 411 K HN 0.361 nan 8.250 nan 0.000 0.396 412 H N 1.250 119.899 119.070 -0.701 0.000 2.562 412 H HA 0.062 4.620 4.556 0.003 0.000 0.352 412 H C 0.453 175.452 175.328 -0.547 0.000 1.125 412 H CA -0.198 55.443 56.048 -0.679 0.000 1.379 412 H CB 0.682 29.875 29.762 -0.949 0.000 1.464 412 H HN 0.411 nan 8.280 nan 0.000 0.563 413 H N 0.850 119.880 119.070 -0.066 0.000 2.713 413 H HA 0.154 4.713 4.556 0.004 0.000 0.294 413 H C 0.150 175.455 175.328 -0.037 0.000 1.366 413 H CA -0.452 55.562 56.048 -0.056 0.000 1.139 413 H CB -0.142 29.587 29.762 -0.054 0.000 1.487 413 H HN 0.238 nan 8.280 nan 0.000 0.504 414 V N -1.246 118.692 119.914 0.041 0.000 2.581 414 V HA 0.444 4.566 4.120 0.004 0.000 0.303 414 V C 0.615 176.712 176.094 0.006 0.000 1.041 414 V CA -1.052 61.250 62.300 0.003 0.000 0.907 414 V CB 1.761 33.510 31.823 -0.124 0.000 0.994 414 V HN 0.369 nan 8.190 nan 0.000 0.442 415 T N 1.742 116.269 114.554 -0.046 0.000 2.916 415 T HA 0.265 4.617 4.350 0.004 0.000 0.303 415 T C 0.332 174.953 174.700 -0.131 0.000 1.025 415 T CA 0.393 62.377 62.100 -0.193 0.000 1.142 415 T CB -0.247 68.502 68.868 -0.199 0.000 0.947 415 T HN 1.319 nan 8.240 nan 0.000 0.544 416 H N 0.390 119.517 119.070 0.096 0.000 2.756 416 H HA -0.182 4.376 4.556 0.004 0.000 0.315 416 H C 0.407 175.812 175.328 0.128 0.000 1.210 416 H CA 0.716 56.828 56.048 0.106 0.000 1.150 416 H CB -2.184 27.613 29.762 0.059 0.000 1.463 416 H HN 0.803 nan 8.280 nan 0.000 0.427 417 F N -0.393 119.592 119.950 0.059 0.000 2.095 417 F HA -0.207 4.322 4.527 0.003 0.000 0.298 417 F C 2.393 178.302 175.800 0.182 0.000 1.104 417 F CA 2.317 60.338 58.000 0.034 0.000 1.232 417 F CB -0.193 38.800 39.000 -0.012 0.000 0.987 417 F HN 0.515 nan 8.300 nan 0.000 0.475 418 W N 1.916 123.248 121.300 0.053 0.000 2.407 418 W HA -0.102 4.560 4.660 0.003 0.000 0.305 418 W C -0.850 175.595 176.519 -0.123 0.000 1.196 418 W CA 0.954 58.242 57.345 -0.095 0.000 1.311 418 W CB -1.486 27.982 29.460 0.012 0.000 1.135 418 W HN 0.021 nan 8.180 nan 0.000 0.514 419 P HA -0.215 nan 4.420 nan 0.000 0.215 419 P C 1.354 178.541 177.300 -0.189 0.000 1.157 419 P CA 2.382 65.392 63.100 -0.149 0.000 0.874 419 P CB -0.338 31.357 31.700 -0.008 0.000 0.790 420 K N -1.201 119.147 120.400 -0.086 0.000 2.097 420 K HA -0.132 4.190 4.320 0.004 0.000 0.206 420 K C 1.997 178.538 176.600 -0.099 0.000 1.049 420 K CA 0.985 57.260 56.287 -0.020 0.000 0.933 420 K CB -0.810 31.772 32.500 0.137 0.000 0.717 420 K HN 0.052 nan 8.250 nan 0.000 0.442 421 L N 1.158 122.230 121.223 -0.251 0.000 2.027 421 L HA -0.139 4.203 4.340 0.004 0.000 0.206 421 L C 1.946 178.535 176.870 -0.469 0.000 1.074 421 L CA 1.451 56.044 54.840 -0.412 0.000 0.745 421 L CB -0.585 41.138 42.059 -0.561 0.000 0.898 421 L HN 0.070 nan 8.230 nan 0.000 0.433 422 L N -1.030 119.805 121.223 -0.646 0.000 2.081 422 L HA -0.244 4.099 4.340 0.004 0.000 0.212 422 L C 2.550 179.215 176.870 -0.342 0.000 1.080 422 L CA 2.040 56.529 54.840 -0.585 0.000 0.754 422 L CB -1.295 40.344 42.059 -0.700 0.000 0.893 422 L HN 0.428 nan 8.230 nan 0.000 0.433 423 M N -0.896 118.536 119.600 -0.280 0.000 2.358 423 M HA -0.185 4.297 4.480 0.004 0.000 0.264 423 M C 1.879 178.068 176.300 -0.184 0.000 1.064 423 M CA 1.420 56.606 55.300 -0.189 0.000 1.093 423 M CB -0.138 32.377 32.600 -0.140 0.000 1.401 423 M HN -0.125 nan 8.290 nan 0.000 0.440 424 K N -0.300 119.957 120.400 -0.238 0.000 2.097 424 K HA 0.003 4.325 4.320 0.004 0.000 0.205 424 K C 1.877 178.364 176.600 -0.188 0.000 1.050 424 K CA 1.247 57.389 56.287 -0.242 0.000 0.938 424 K CB -1.156 31.135 32.500 -0.348 0.000 0.718 424 K HN 0.313 nan 8.250 nan 0.000 0.442 425 V N 0.690 120.498 119.914 -0.178 0.000 2.324 425 V HA -0.294 3.828 4.120 0.004 0.000 0.250 425 V C 2.123 178.154 176.094 -0.105 0.000 1.060 425 V CA 2.332 64.553 62.300 -0.131 0.000 1.042 425 V CB -0.762 30.985 31.823 -0.127 0.000 0.650 425 V HN 0.345 nan 8.190 nan 0.000 0.450 426 T N -0.722 113.767 114.554 -0.109 0.000 2.821 426 T HA -0.153 4.199 4.350 0.004 0.000 0.267 426 T C 1.648 176.303 174.700 -0.074 0.000 1.046 426 T CA 1.477 63.528 62.100 -0.082 0.000 1.139 426 T CB -0.344 68.474 68.868 -0.083 0.000 0.871 426 T HN 0.519 nan 8.240 nan 0.000 0.454 427 D N 1.233 121.578 120.400 -0.091 0.000 2.097 427 D HA -0.024 4.619 4.640 0.004 0.000 0.195 427 D C 2.177 178.430 176.300 -0.077 0.000 0.989 427 D CA 0.800 54.751 54.000 -0.083 0.000 0.827 427 D CB -0.453 40.285 40.800 -0.103 0.000 0.966 427 D HN 0.320 nan 8.370 nan 0.000 0.456 428 L N 0.418 121.584 121.223 -0.093 0.000 2.043 428 L HA -0.183 4.159 4.340 0.004 0.000 0.212 428 L C 2.610 179.449 176.870 -0.053 0.000 1.075 428 L CA 1.255 56.045 54.840 -0.084 0.000 0.752 428 L CB -0.252 41.744 42.059 -0.105 0.000 0.891 428 L HN -0.036 nan 8.230 nan 0.000 0.432 429 R N -0.857 119.615 120.500 -0.046 0.000 2.115 429 R HA -0.101 4.241 4.340 0.004 0.000 0.230 429 R C 2.326 178.622 176.300 -0.007 0.000 1.111 429 R CA 1.131 57.217 56.100 -0.022 0.000 0.976 429 R CB -0.158 30.128 30.300 -0.024 0.000 0.870 429 R HN 0.351 nan 8.270 nan 0.000 0.445 430 M N 0.105 119.696 119.600 -0.015 0.000 2.200 430 M HA -0.112 4.370 4.480 0.004 0.000 0.265 430 M C 2.272 178.579 176.300 0.012 0.000 1.066 430 M CA 1.450 56.749 55.300 -0.002 0.000 1.127 430 M CB -0.327 32.266 32.600 -0.012 0.000 1.379 430 M HN 0.157 nan 8.290 nan 0.000 0.420 431 I N 0.173 120.742 120.570 -0.001 0.000 2.151 431 I HA -0.239 3.933 4.170 0.004 0.000 0.243 431 I C 2.592 178.741 176.117 0.053 0.000 1.080 431 I CA 1.669 62.976 61.300 0.012 0.000 1.339 431 I CB -1.116 36.866 38.000 -0.031 0.000 1.039 431 I HN 0.345 nan 8.210 nan 0.000 0.409 432 G N 0.405 109.232 108.800 0.046 0.000 2.418 432 G HA2 -0.210 3.752 3.960 0.004 0.000 0.217 432 G HA3 -0.210 3.752 3.960 0.004 0.000 0.217 432 G C 1.875 176.856 174.900 0.135 0.000 1.158 432 G CA 0.853 46.014 45.100 0.101 0.000 0.771 432 G HN 0.502 nan 8.290 nan 0.000 0.545 433 A N -0.007 122.863 122.820 0.084 0.000 1.858 433 A HA -0.134 4.188 4.320 0.004 0.000 0.216 433 A C 2.601 180.233 177.584 0.080 0.000 1.190 433 A CA 1.847 53.927 52.037 0.071 0.000 0.617 433 A CB -1.323 17.703 19.000 0.043 0.000 0.827 433 A HN 0.480 nan 8.150 nan 0.000 0.443 434 C N -0.977 118.369 119.300 0.078 0.000 2.413 434 C HA -0.180 4.282 4.460 0.004 0.000 0.276 434 C C 2.668 177.726 174.990 0.114 0.000 1.236 434 C CA 1.490 60.556 59.018 0.081 0.000 1.735 434 C CB -1.489 26.291 27.740 0.066 0.000 2.031 434 C HN 0.752 nan 8.230 nan 0.000 0.474 435 H N 0.310 119.404 119.070 0.040 0.000 2.352 435 H HA -0.128 4.431 4.556 0.004 0.000 0.299 435 H C 2.248 177.617 175.328 0.068 0.000 1.097 435 H CA 1.880 57.952 56.048 0.040 0.000 1.311 435 H CB -0.246 29.512 29.762 -0.007 0.000 1.377 435 H HN 0.525 nan 8.280 nan 0.000 0.504 436 A N -0.192 122.644 122.820 0.027 0.000 2.024 436 A HA -0.145 4.177 4.320 0.004 0.000 0.220 436 A C 2.671 180.268 177.584 0.022 0.000 1.164 436 A CA 1.736 53.766 52.037 -0.011 0.000 0.643 436 A CB -0.666 18.369 19.000 0.059 0.000 0.806 436 A HN 0.473 nan 8.150 nan 0.000 0.451 437 S N -1.511 114.215 115.700 0.043 0.000 2.439 437 S HA -0.025 4.447 4.470 0.004 0.000 0.224 437 S C 2.151 176.828 174.600 0.129 0.000 1.029 437 S CA 0.274 58.519 58.200 0.075 0.000 0.946 437 S CB -0.261 62.987 63.200 0.080 0.000 0.797 437 S HN 0.505 nan 8.310 nan 0.000 0.504 438 R N 0.405 120.960 120.500 0.092 0.000 2.096 438 R HA 0.012 4.354 4.340 0.004 0.000 0.235 438 R C 1.834 178.187 176.300 0.089 0.000 1.127 438 R CA 1.025 57.191 56.100 0.109 0.000 0.968 438 R CB -1.387 28.957 30.300 0.073 0.000 0.861 438 R HN 0.531 nan 8.270 nan 0.000 0.440 439 F N 1.723 121.555 119.950 -0.197 0.000 2.120 439 F HA -0.196 4.334 4.527 0.004 0.000 0.300 439 F C 2.065 177.821 175.800 -0.073 0.000 1.095 439 F CA 1.452 59.345 58.000 -0.178 0.000 1.249 439 F CB -0.258 38.537 39.000 -0.342 0.000 0.995 439 F HN -0.100 nan 8.300 nan 0.000 0.480 440 L N -1.068 120.178 121.223 0.038 0.000 2.083 440 L HA -0.248 4.094 4.340 0.004 0.000 0.209 440 L C 2.605 179.374 176.870 -0.168 0.000 1.083 440 L CA 1.214 55.996 54.840 -0.096 0.000 0.752 440 L CB -1.194 40.820 42.059 -0.075 0.000 0.899 440 L HN 0.214 nan 8.230 nan 0.000 0.433 441 H N -0.128 118.890 119.070 -0.086 0.000 2.321 441 H HA -0.142 4.416 4.556 0.004 0.000 0.300 441 H C 2.435 177.689 175.328 -0.124 0.000 1.087 441 H CA 1.784 57.782 56.048 -0.083 0.000 1.319 441 H CB -0.105 29.626 29.762 -0.051 0.000 1.379 441 H HN 0.355 nan 8.280 nan 0.000 0.501 442 M N 0.479 120.062 119.600 -0.030 0.000 2.108 442 M HA -0.173 4.309 4.480 0.004 0.000 0.261 442 M C 2.272 178.527 176.300 -0.075 0.000 1.066 442 M CA 1.403 56.638 55.300 -0.109 0.000 1.107 442 M CB -0.054 32.520 32.600 -0.044 0.000 1.356 442 M HN 0.008 nan 8.290 nan 0.000 0.406 443 K N -0.040 120.201 120.400 -0.265 0.000 2.147 443 K HA -0.068 4.254 4.320 0.004 0.000 0.205 443 K C 1.891 178.363 176.600 -0.214 0.000 1.049 443 K CA 1.125 57.166 56.287 -0.410 0.000 0.936 443 K CB -0.573 31.610 32.500 -0.528 0.000 0.722 443 K HN 0.272 nan 8.250 nan 0.000 0.446 444 V N 1.049 120.871 119.914 -0.152 0.000 2.453 444 V HA -0.157 3.965 4.120 0.004 0.000 0.247 444 V C 1.583 177.637 176.094 -0.065 0.000 1.048 444 V CA 1.638 63.876 62.300 -0.103 0.000 1.049 444 V CB -0.260 31.505 31.823 -0.096 0.000 0.672 444 V HN 0.338 nan 8.190 nan 0.000 0.457 445 E N -1.775 118.386 120.200 -0.064 0.000 2.473 445 E HA 0.138 4.490 4.350 0.004 0.000 0.204 445 E C 0.129 176.683 176.600 -0.078 0.000 0.994 445 E CA -0.045 56.319 56.400 -0.061 0.000 0.945 445 E CB 0.592 30.255 29.700 -0.061 0.000 0.990 445 E HN 0.519 nan 8.360 nan 0.000 0.493 446 C N 2.256 121.519 119.300 -0.062 0.000 2.455 446 C HA 0.428 4.891 4.460 0.004 0.000 0.320 446 C C -2.422 172.674 174.990 0.176 0.000 1.226 446 C CA -2.243 56.759 59.018 -0.025 0.000 1.569 446 C CB 1.141 28.689 27.740 -0.321 0.000 2.200 446 C HN 0.117 nan 8.230 nan 0.000 0.491 447 P HA 0.039 nan 4.420 nan 0.000 0.263 447 P C 0.823 178.324 177.300 0.336 0.000 1.175 447 P CA 0.696 63.904 63.100 0.180 0.000 0.761 447 P CB 0.309 32.089 31.700 0.133 0.000 0.794 448 T N 1.357 116.042 114.554 0.219 0.000 2.977 448 T HA -0.142 4.210 4.350 0.004 0.000 0.271 448 T C 1.377 176.280 174.700 0.339 0.000 1.105 448 T CA 1.422 63.650 62.100 0.212 0.000 1.116 448 T CB -0.232 68.638 68.868 0.004 0.000 0.878 448 T HN 0.471 nan 8.240 nan 0.000 0.509 449 E N 1.166 121.518 120.200 0.254 0.000 2.106 449 E HA 0.062 4.414 4.350 0.004 0.000 0.192 449 E C 1.772 178.506 176.600 0.223 0.000 0.984 449 E CA 0.569 57.087 56.400 0.196 0.000 0.806 449 E CB -0.415 29.359 29.700 0.123 0.000 0.750 449 E HN 0.437 nan 8.360 nan 0.000 0.458 450 L N 0.274 121.646 121.223 0.249 0.000 2.642 450 L HA -0.034 4.308 4.340 0.004 0.000 0.236 450 L C -0.085 176.844 176.870 0.099 0.000 1.169 450 L CA 0.135 55.064 54.840 0.149 0.000 0.851 450 L CB -0.286 41.868 42.059 0.159 0.000 0.968 450 L HN 0.031 nan 8.230 nan 0.000 0.453 451 F N 0.791 120.882 119.950 0.235 0.000 2.293 451 F HA 0.363 4.892 4.527 0.004 0.000 0.370 451 F C -1.858 174.112 175.800 0.285 0.000 1.090 451 F CA -2.795 55.413 58.000 0.347 0.000 1.133 451 F CB 0.370 39.561 39.000 0.318 0.000 1.360 451 F HN -0.208 nan 8.300 nan 0.000 0.489 452 P HA 0.005 nan 4.420 nan 0.000 0.266 452 P C -1.858 175.635 177.300 0.320 0.000 1.195 452 P CA -1.037 62.218 63.100 0.258 0.000 0.768 452 P CB 0.328 32.119 31.700 0.152 0.000 0.838 453 P HA -0.154 nan 4.420 nan 0.000 0.219 453 P C 1.349 178.761 177.300 0.187 0.000 1.146 453 P CA 0.858 64.071 63.100 0.189 0.000 0.808 453 P CB 0.027 31.801 31.700 0.123 0.000 0.779 454 L N -1.477 119.859 121.223 0.187 0.000 2.093 454 L HA -0.050 4.292 4.340 0.004 0.000 0.208 454 L C 2.341 179.383 176.870 0.286 0.000 1.085 454 L CA 1.441 56.385 54.840 0.174 0.000 0.755 454 L CB -1.482 40.655 42.059 0.129 0.000 0.904 454 L HN -0.190 nan 8.230 nan 0.000 0.435 455 F N -0.163 119.918 119.950 0.219 0.000 2.095 455 F HA -0.223 4.307 4.527 0.004 0.000 0.298 455 F C 2.150 178.210 175.800 0.433 0.000 1.104 455 F CA 1.675 59.911 58.000 0.393 0.000 1.232 455 F CB -0.645 38.621 39.000 0.443 0.000 0.987 455 F HN 0.032 nan 8.300 nan 0.000 0.475 456 L N -0.156 121.298 121.223 0.385 0.000 2.046 456 L HA -0.223 4.120 4.340 0.004 0.000 0.208 456 L C 2.515 179.439 176.870 0.090 0.000 1.077 456 L CA 1.951 56.922 54.840 0.218 0.000 0.747 456 L CB -0.812 41.373 42.059 0.210 0.000 0.896 456 L HN 0.213 nan 8.230 nan 0.000 0.432 457 E N -0.027 120.227 120.200 0.090 0.000 2.110 457 E HA -0.187 4.166 4.350 0.004 0.000 0.193 457 E C 2.165 178.717 176.600 -0.080 0.000 0.988 457 E CA 1.249 57.658 56.400 0.015 0.000 0.804 457 E CB 0.215 29.935 29.700 0.033 0.000 0.745 457 E HN 0.257 nan 8.360 nan 0.000 0.458 458 V N -0.041 119.777 119.914 -0.160 0.000 2.649 458 V HA -0.105 4.018 4.120 0.004 0.000 0.248 458 V C 1.236 176.958 176.094 -0.619 0.000 1.054 458 V CA 1.139 63.171 62.300 -0.447 0.000 1.073 458 V CB -0.206 31.204 31.823 -0.689 0.000 0.699 458 V HN 0.267 nan 8.190 nan 0.000 0.463 459 F N -0.237 119.549 119.950 -0.274 0.000 2.704 459 F HA 0.336 4.865 4.527 0.004 0.000 0.304 459 F C 1.002 176.427 175.800 -0.625 0.000 1.094 459 F CA -0.487 57.146 58.000 -0.611 0.000 1.275 459 F CB 0.330 38.612 39.000 -1.196 0.000 1.073 459 F HN 0.118 nan 8.300 nan 0.000 0.586 460 E N 0.943 121.029 120.200 -0.190 0.000 2.179 460 E HA 0.397 4.749 4.350 0.004 0.000 0.275 460 E C -1.290 175.294 176.600 -0.027 0.000 0.945 460 E CA -0.590 55.785 56.400 -0.041 0.000 0.792 460 E CB 1.076 30.813 29.700 0.062 0.000 1.125 460 E HN 0.200 nan 8.360 nan 0.000 0.397 461 D N 0.000 120.400 120.400 0.000 0.000 6.856 461 D HA 0.000 4.642 4.640 0.004 0.000 0.175 461 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 461 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683