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 3nsp_1_B DATA FIRST_RESID 270 DATA SEQUENCE QAADKQLFTL VEWAKRIPHF SELPLDDQVI LLRAGWNELL IASFSHRSIA DATA SEQUENCE VKDGILLXXX LHVHRNSAHS AGVGAIFDRV LTELVSKMRD MQMDKTELGC DATA SEQUENCE LRAIVLFNPD SKGLSNPAEV EALREKVYAS LEAYCKHKYP EQPGRFAKLL DATA SEQUENCE LRLPALRSIG LKCLEHLFFF KLIGDTPIDT FLMEMLEAPH QMT 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 270 Q HA 0.000 nan 4.340 nan 0.000 0.214 270 Q C 0.000 176.015 176.000 0.025 0.000 1.003 270 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 270 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 271 A N 0.779 123.614 122.820 0.024 0.000 3.046 271 A HA 0.427 4.750 4.320 0.004 0.000 0.259 271 A C 0.713 178.320 177.584 0.037 0.000 1.843 271 A CA 1.097 53.148 52.037 0.023 0.000 1.451 271 A CB -1.082 17.927 19.000 0.015 0.000 1.025 271 A HN 0.508 nan 8.150 nan 0.000 0.625 272 A N 0.385 123.230 122.820 0.041 0.000 2.431 272 A HA 0.277 4.600 4.320 0.004 0.000 0.239 272 A C 1.106 178.715 177.584 0.041 0.000 1.230 272 A CA 0.600 52.670 52.037 0.056 0.000 0.928 272 A CB 0.062 19.103 19.000 0.068 0.000 1.006 272 A HN 0.576 nan 8.150 nan 0.000 0.520 273 D N 0.904 121.324 120.400 0.033 0.000 2.323 273 D HA -0.103 4.540 4.640 0.004 0.000 0.209 273 D C 1.571 177.931 176.300 0.099 0.000 0.973 273 D CA 1.101 55.129 54.000 0.048 0.000 0.874 273 D CB -0.247 40.575 40.800 0.037 0.000 0.930 273 D HN 0.512 nan 8.370 nan 0.000 0.521 274 K N 1.083 121.526 120.400 0.072 0.000 2.002 274 K HA -0.255 4.067 4.320 0.004 0.000 0.209 274 K C 2.141 178.821 176.600 0.134 0.000 1.048 274 K CA 1.493 57.827 56.287 0.079 0.000 0.930 274 K CB -0.570 31.944 32.500 0.022 0.000 0.714 274 K HN -0.001 nan 8.250 nan 0.000 0.438 275 Q N -0.281 119.581 119.800 0.103 0.000 2.308 275 Q HA -0.033 4.310 4.340 0.004 0.000 0.209 275 Q C 1.775 177.842 176.000 0.112 0.000 0.985 275 Q CA 1.231 57.100 55.803 0.109 0.000 0.881 275 Q CB -0.068 28.737 28.738 0.112 0.000 0.917 275 Q HN 0.426 nan 8.270 nan 0.000 0.443 276 L N -1.041 120.245 121.223 0.105 0.000 2.416 276 L HA 0.031 4.374 4.340 0.004 0.000 0.216 276 L C 1.519 178.453 176.870 0.105 0.000 1.098 276 L CA 0.792 55.674 54.840 0.069 0.000 0.840 276 L CB -0.461 41.604 42.059 0.010 0.000 0.981 276 L HN 0.312 nan 8.230 nan 0.000 0.462 277 F N 1.037 120.998 119.950 0.018 0.000 2.074 277 F HA -0.200 4.330 4.527 0.005 0.000 0.293 277 F C 2.396 178.222 175.800 0.043 0.000 1.116 277 F CA 2.141 60.157 58.000 0.026 0.000 1.212 277 F CB -0.317 38.697 39.000 0.022 0.000 0.998 277 F HN -0.007 nan 8.300 nan 0.000 0.471 278 T N 1.922 116.659 114.554 0.305 0.000 2.597 278 T HA -0.319 4.034 4.350 0.004 0.000 0.267 278 T C 1.834 176.594 174.700 0.101 0.000 1.053 278 T CA 1.966 64.180 62.100 0.191 0.000 1.165 278 T CB -0.966 67.985 68.868 0.137 0.000 0.863 278 T HN 0.283 nan 8.240 nan 0.000 0.427 279 L N 1.215 122.485 121.223 0.078 0.000 1.997 279 L HA -0.137 4.205 4.340 0.004 0.000 0.216 279 L C 2.504 179.443 176.870 0.116 0.000 1.074 279 L CA 1.725 56.618 54.840 0.089 0.000 0.763 279 L CB -0.814 41.292 42.059 0.078 0.000 0.890 279 L HN 0.152 nan 8.230 nan 0.000 0.434 280 V N -0.633 119.279 119.914 -0.003 0.000 2.427 280 V HA -0.263 3.860 4.120 0.004 0.000 0.248 280 V C 2.552 178.569 176.094 -0.128 0.000 1.051 280 V CA 1.914 64.166 62.300 -0.081 0.000 1.048 280 V CB -0.701 31.040 31.823 -0.138 0.000 0.666 280 V HN 0.530 nan 8.190 nan 0.000 0.456 281 E N -1.238 118.858 120.200 -0.172 0.000 2.153 281 E HA -0.274 4.079 4.350 0.004 0.000 0.194 281 E C 1.956 178.546 176.600 -0.017 0.000 0.988 281 E CA 1.619 57.928 56.400 -0.151 0.000 0.811 281 E CB -0.101 29.521 29.700 -0.131 0.000 0.746 281 E HN 0.806 nan 8.360 nan 0.000 0.466 282 W N 0.515 121.725 121.300 -0.149 0.000 2.494 282 W HA 0.060 4.721 4.660 0.003 0.000 0.286 282 W C 2.086 178.477 176.519 -0.213 0.000 1.218 282 W CA 1.396 58.657 57.345 -0.140 0.000 1.313 282 W CB -0.275 29.117 29.460 -0.114 0.000 1.105 282 W HN 0.009 nan 8.180 nan 0.000 0.561 283 A N 1.137 123.713 122.820 -0.407 0.000 1.877 283 A HA -0.224 4.098 4.320 0.004 0.000 0.216 283 A C 1.930 179.093 177.584 -0.702 0.000 1.186 283 A CA 2.115 53.589 52.037 -0.938 0.000 0.620 283 A CB -0.859 17.531 19.000 -1.016 0.000 0.822 283 A HN 0.348 nan 8.150 nan 0.000 0.443 284 K N -0.634 119.565 120.400 -0.335 0.000 2.127 284 K HA -0.180 4.142 4.320 0.004 0.000 0.208 284 K C 2.104 178.623 176.600 -0.136 0.000 1.047 284 K CA 1.770 57.992 56.287 -0.108 0.000 0.927 284 K CB -0.187 32.273 32.500 -0.067 0.000 0.716 284 K HN 0.423 nan 8.250 nan 0.000 0.450 285 R N 0.292 120.651 120.500 -0.235 0.000 2.275 285 R HA 0.065 4.408 4.340 0.004 0.000 0.199 285 R C 0.448 176.584 176.300 -0.273 0.000 0.989 285 R CA 0.096 56.069 56.100 -0.212 0.000 1.016 285 R CB 0.038 30.235 30.300 -0.172 0.000 0.918 285 R HN 0.088 nan 8.270 nan 0.000 0.473 286 I N 2.918 123.233 120.570 -0.426 0.000 2.710 286 I HA 0.035 4.207 4.170 0.004 0.000 0.286 286 I C -2.052 174.015 176.117 -0.082 0.000 1.181 286 I CA -2.427 58.673 61.300 -0.333 0.000 1.430 286 I CB -0.023 37.673 38.000 -0.507 0.000 1.367 286 I HN -0.283 nan 8.210 nan 0.000 0.577 287 P HA 0.145 nan 4.420 nan 0.000 0.271 287 P C -0.219 177.113 177.300 0.054 0.000 1.226 287 P CA 0.517 63.533 63.100 -0.141 0.000 0.765 287 P CB 0.231 31.804 31.700 -0.212 0.000 0.835 288 H N -0.477 118.650 119.070 0.094 0.000 3.628 288 H HA -0.224 4.335 4.556 0.004 0.000 0.173 288 H C 0.842 176.260 175.328 0.151 0.000 0.941 288 H CA 0.542 56.634 56.048 0.073 0.000 1.224 288 H CB -2.049 27.710 29.762 -0.005 0.000 0.992 288 H HN 0.424 nan 8.280 nan 0.000 0.383 289 F N 1.226 121.307 119.950 0.218 0.000 2.186 289 F HA -0.070 4.460 4.527 0.004 0.000 0.299 289 F C 2.144 177.995 175.800 0.085 0.000 1.090 289 F CA 1.679 59.795 58.000 0.194 0.000 1.307 289 F CB 0.048 39.076 39.000 0.046 0.000 1.019 289 F HN 0.053 nan 8.300 nan 0.000 0.489 290 S N -0.029 115.763 115.700 0.154 0.000 2.555 290 S HA -0.099 4.374 4.470 0.004 0.000 0.230 290 S C 1.413 175.998 174.600 -0.025 0.000 0.978 290 S CA 0.868 59.091 58.200 0.039 0.000 0.934 290 S CB -0.441 62.801 63.200 0.070 0.000 0.766 290 S HN 0.546 nan 8.310 nan 0.000 0.533 291 E N 0.244 120.440 120.200 -0.006 0.000 2.472 291 E HA 0.166 4.519 4.350 0.004 0.000 0.196 291 E C -0.128 176.438 176.600 -0.057 0.000 1.033 291 E CA -0.117 56.277 56.400 -0.009 0.000 0.886 291 E CB 0.204 29.933 29.700 0.048 0.000 0.944 291 E HN 0.402 nan 8.360 nan 0.000 0.492 292 L N 3.313 124.466 121.223 -0.118 0.000 2.439 292 L HA 0.146 4.489 4.340 0.004 0.000 0.269 292 L C -1.941 174.850 176.870 -0.131 0.000 1.179 292 L CA -2.023 52.731 54.840 -0.143 0.000 0.828 292 L CB -0.057 41.859 42.059 -0.239 0.000 1.106 292 L HN -0.149 nan 8.230 nan 0.000 0.467 293 P HA -0.104 nan 4.420 nan 0.000 0.264 293 P C 0.660 177.910 177.300 -0.084 0.000 1.183 293 P CA -0.056 63.002 63.100 -0.070 0.000 0.763 293 P CB 0.705 32.376 31.700 -0.049 0.000 0.807 294 L N 3.315 124.499 121.223 -0.064 0.000 2.051 294 L HA -0.241 4.102 4.340 0.004 0.000 0.214 294 L C 1.851 178.695 176.870 -0.043 0.000 1.076 294 L CA 2.071 56.877 54.840 -0.056 0.000 0.758 294 L CB -0.789 41.252 42.059 -0.030 0.000 0.890 294 L HN 0.340 nan 8.230 nan 0.000 0.433 295 D N -1.013 119.369 120.400 -0.029 0.000 2.219 295 D HA -0.157 4.485 4.640 0.004 0.000 0.205 295 D C 1.701 177.994 176.300 -0.010 0.000 0.970 295 D CA 1.081 55.074 54.000 -0.012 0.000 0.851 295 D CB -0.106 40.691 40.800 -0.005 0.000 0.943 295 D HN 0.416 nan 8.370 nan 0.000 0.488 296 D N 0.863 121.243 120.400 -0.033 0.000 2.117 296 D HA -0.105 4.537 4.640 0.004 0.000 0.198 296 D C 2.140 178.423 176.300 -0.029 0.000 0.982 296 D CA 0.755 54.739 54.000 -0.027 0.000 0.828 296 D CB -0.099 40.673 40.800 -0.048 0.000 0.967 296 D HN 0.280 nan 8.370 nan 0.000 0.464 297 Q N -0.100 119.631 119.800 -0.116 0.000 2.096 297 Q HA -0.102 4.240 4.340 0.004 0.000 0.204 297 Q C 2.284 178.367 176.000 0.138 0.000 0.982 297 Q CA 0.895 56.623 55.803 -0.125 0.000 0.850 297 Q CB 0.010 28.574 28.738 -0.290 0.000 0.901 297 Q HN 0.175 nan 8.270 nan 0.000 0.422 298 V N 0.788 120.746 119.914 0.073 0.000 2.427 298 V HA -0.243 3.880 4.120 0.004 0.000 0.248 298 V C 2.084 178.235 176.094 0.096 0.000 1.051 298 V CA 1.456 63.806 62.300 0.084 0.000 1.048 298 V CB -0.379 31.471 31.823 0.045 0.000 0.666 298 V HN 0.326 nan 8.190 nan 0.000 0.456 299 I N -0.576 120.043 120.570 0.081 0.000 2.142 299 I HA -0.252 3.920 4.170 0.004 0.000 0.240 299 I C 2.341 178.532 176.117 0.122 0.000 1.078 299 I CA 1.590 62.943 61.300 0.088 0.000 1.343 299 I CB -0.302 37.738 38.000 0.066 0.000 1.046 299 I HN 0.230 nan 8.210 nan 0.000 0.405 300 L N 0.094 121.404 121.223 0.145 0.000 1.990 300 L HA -0.283 4.060 4.340 0.004 0.000 0.213 300 L C 2.585 179.561 176.870 0.178 0.000 1.072 300 L CA 1.594 56.541 54.840 0.178 0.000 0.755 300 L CB -0.689 41.526 42.059 0.261 0.000 0.889 300 L HN 0.289 nan 8.230 nan 0.000 0.432 301 L N -0.721 120.626 121.223 0.206 0.000 2.012 301 L HA -0.232 4.111 4.340 0.004 0.000 0.210 301 L C 2.835 179.853 176.870 0.246 0.000 1.073 301 L CA 1.364 56.316 54.840 0.186 0.000 0.748 301 L CB -0.442 41.711 42.059 0.156 0.000 0.891 301 L HN 0.209 nan 8.230 nan 0.000 0.431 302 R N -0.578 120.053 120.500 0.219 0.000 2.152 302 R HA -0.103 4.239 4.340 0.004 0.000 0.232 302 R C 2.170 178.696 176.300 0.378 0.000 1.117 302 R CA 1.137 57.408 56.100 0.286 0.000 0.981 302 R CB -0.226 30.171 30.300 0.161 0.000 0.870 302 R HN 0.364 nan 8.270 nan 0.000 0.451 303 A N -0.477 122.474 122.820 0.218 0.000 2.030 303 A HA 0.111 4.434 4.320 0.004 0.000 0.215 303 A C 1.967 179.569 177.584 0.029 0.000 1.164 303 A CA 1.055 53.161 52.037 0.115 0.000 0.697 303 A CB 0.099 19.148 19.000 0.081 0.000 0.827 303 A HN 0.404 nan 8.150 nan 0.000 0.457 304 G N -1.059 107.783 108.800 0.071 0.000 2.762 304 G HA2 0.007 3.970 3.960 0.004 0.000 0.209 304 G HA3 0.007 3.970 3.960 0.004 0.000 0.209 304 G C 1.359 176.226 174.900 -0.055 0.000 1.134 304 G CA 0.542 45.635 45.100 -0.013 0.000 0.781 304 G HN 0.732 nan 8.290 nan 0.000 0.528 305 W N 1.970 123.263 121.300 -0.011 0.000 2.292 305 W HA -0.263 4.398 4.660 0.002 0.000 0.304 305 W C 1.405 177.899 176.519 -0.042 0.000 1.228 305 W CA 1.149 58.482 57.345 -0.020 0.000 1.241 305 W CB -0.741 28.724 29.460 0.007 0.000 1.142 305 W HN 0.230 nan 8.180 nan 0.000 0.520 306 N N 1.235 119.322 118.700 -1.021 0.000 2.051 306 N HA -0.191 4.552 4.740 0.004 0.000 0.192 306 N C 1.745 176.938 175.510 -0.528 0.000 1.049 306 N CA 2.499 54.914 53.050 -1.060 0.000 0.845 306 N CB -0.829 36.978 38.487 -1.133 0.000 1.031 306 N HN 0.267 nan 8.380 nan 0.000 0.425 307 E N -0.106 119.850 120.200 -0.407 0.000 2.118 307 E HA -0.122 4.231 4.350 0.004 0.000 0.195 307 E C 2.049 178.475 176.600 -0.291 0.000 0.992 307 E CA 0.872 57.089 56.400 -0.304 0.000 0.804 307 E CB -0.111 29.457 29.700 -0.220 0.000 0.741 307 E HN 0.355 nan 8.360 nan 0.000 0.458 308 L N 0.192 121.266 121.223 -0.248 0.000 2.056 308 L HA -0.198 4.144 4.340 0.004 0.000 0.207 308 L C 2.326 179.018 176.870 -0.298 0.000 1.078 308 L CA 0.836 55.533 54.840 -0.239 0.000 0.749 308 L CB -0.372 41.594 42.059 -0.154 0.000 0.901 308 L HN 0.215 nan 8.230 nan 0.000 0.433 309 L N -0.427 120.642 121.223 -0.257 0.000 2.027 309 L HA -0.209 4.134 4.340 0.004 0.000 0.206 309 L C 2.518 178.962 176.870 -0.711 0.000 1.074 309 L CA 1.537 56.200 54.840 -0.296 0.000 0.745 309 L CB -0.509 41.510 42.059 -0.066 0.000 0.898 309 L HN 0.261 nan 8.230 nan 0.000 0.433 310 I N 0.016 120.130 120.570 -0.759 0.000 2.454 310 I HA -0.244 3.928 4.170 0.004 0.000 0.254 310 I C 2.700 178.322 176.117 -0.824 0.000 1.156 310 I CA 0.964 61.616 61.300 -1.081 0.000 1.433 310 I CB -0.294 37.370 38.000 -0.561 0.000 1.082 310 I HN 0.199 nan 8.210 nan 0.000 0.432 311 A N -0.370 122.137 122.820 -0.522 0.000 1.874 311 A HA -0.126 4.196 4.320 0.004 0.000 0.214 311 A C 2.465 179.871 177.584 -0.296 0.000 1.189 311 A CA 1.523 53.358 52.037 -0.336 0.000 0.615 311 A CB -0.689 18.154 19.000 -0.261 0.000 0.830 311 A HN 0.273 nan 8.150 nan 0.000 0.443 312 S N -0.142 115.356 115.700 -0.337 0.000 2.359 312 S HA -0.183 4.290 4.470 0.004 0.000 0.223 312 S C 1.488 176.037 174.600 -0.084 0.000 1.039 312 S CA 1.981 60.047 58.200 -0.224 0.000 1.042 312 S CB -0.532 62.522 63.200 -0.243 0.000 0.915 312 S HN 0.841 nan 8.310 nan 0.000 0.439 313 F N 0.574 120.481 119.950 -0.073 0.000 2.811 313 F HA 0.473 5.002 4.527 0.005 0.000 0.301 313 F C 1.820 177.568 175.800 -0.086 0.000 1.151 313 F CA -0.217 57.741 58.000 -0.070 0.000 1.412 313 F CB -0.873 38.088 39.000 -0.065 0.000 1.113 313 F HN -0.021 nan 8.300 nan 0.000 0.579 314 S N -0.556 115.180 115.700 0.059 0.000 2.404 314 S HA -0.101 4.372 4.470 0.004 0.000 0.223 314 S C 2.022 176.639 174.600 0.028 0.000 1.040 314 S CA 0.650 58.882 58.200 0.052 0.000 0.957 314 S CB -0.643 62.517 63.200 -0.067 0.000 0.826 314 S HN 0.659 nan 8.310 nan 0.000 0.491 315 H N 1.499 120.533 119.070 -0.059 0.000 2.363 315 H HA 0.097 4.656 4.556 0.004 0.000 0.301 315 H C 2.347 177.657 175.328 -0.029 0.000 1.074 315 H CA 1.385 57.403 56.048 -0.050 0.000 1.354 315 H CB -0.068 29.655 29.762 -0.066 0.000 1.397 315 H HN 0.213 nan 8.280 nan 0.000 0.516 316 R N 0.215 120.736 120.500 0.034 0.000 2.159 316 R HA -0.087 4.255 4.340 0.004 0.000 0.237 316 R C 2.372 178.615 176.300 -0.095 0.000 1.131 316 R CA 1.371 57.461 56.100 -0.018 0.000 0.982 316 R CB 0.045 30.369 30.300 0.040 0.000 0.868 316 R HN 0.149 nan 8.270 nan 0.000 0.453 317 S N 0.424 116.072 115.700 -0.088 0.000 2.428 317 S HA -0.033 4.439 4.470 0.004 0.000 0.230 317 S C 1.720 176.238 174.600 -0.136 0.000 1.014 317 S CA 0.832 58.957 58.200 -0.126 0.000 0.957 317 S CB -0.102 63.035 63.200 -0.105 0.000 0.784 317 S HN 0.308 nan 8.310 nan 0.000 0.499 318 I N 1.849 122.316 120.570 -0.172 0.000 2.181 318 I HA -0.347 3.826 4.170 0.004 0.000 0.247 318 I C 2.671 178.714 176.117 -0.123 0.000 1.081 318 I CA 1.286 62.486 61.300 -0.166 0.000 1.340 318 I CB -0.589 37.251 38.000 -0.267 0.000 1.036 318 I HN 0.295 nan 8.210 nan 0.000 0.417 319 A N 0.160 122.901 122.820 -0.132 0.000 1.883 319 A HA -0.127 4.196 4.320 0.004 0.000 0.217 319 A C 1.695 179.253 177.584 -0.043 0.000 1.186 319 A CA 1.430 53.420 52.037 -0.078 0.000 0.624 319 A CB -0.775 18.184 19.000 -0.068 0.000 0.822 319 A HN 0.232 nan 8.150 nan 0.000 0.444 320 V N -1.047 118.835 119.914 -0.054 0.000 3.556 320 V HA 0.304 4.427 4.120 0.004 0.000 0.292 320 V C 1.146 177.245 176.094 0.009 0.000 1.030 320 V CA 0.156 62.453 62.300 -0.004 0.000 1.009 320 V CB 1.440 33.260 31.823 -0.005 0.000 1.242 320 V HN 0.487 nan 8.190 nan 0.000 0.431 321 K N 0.265 120.702 120.400 0.062 0.000 2.447 321 K HA 0.283 4.606 4.320 0.004 0.000 0.205 321 K C -0.867 175.787 176.600 0.089 0.000 1.059 321 K CA 0.217 56.539 56.287 0.058 0.000 1.065 321 K CB 0.254 32.790 32.500 0.061 0.000 0.885 321 K HN 0.863 nan 8.250 nan 0.000 0.545 322 D N -1.562 118.913 120.400 0.125 0.000 2.717 322 D HA 0.433 5.075 4.640 0.004 0.000 0.223 322 D C -0.051 176.342 176.300 0.155 0.000 1.240 322 D CA 0.076 54.179 54.000 0.173 0.000 0.801 322 D CB 1.341 42.299 40.800 0.264 0.000 1.556 322 D HN 0.103 nan 8.370 nan 0.000 0.462 323 G N 0.736 109.632 108.800 0.160 0.000 2.698 323 G HA2 -0.135 3.828 3.960 0.004 0.000 0.233 323 G HA3 -0.135 3.828 3.960 0.004 0.000 0.233 323 G C -0.613 174.210 174.900 -0.129 0.000 1.352 323 G CA -0.146 45.050 45.100 0.161 0.000 0.879 323 G HN 0.819 nan 8.290 nan 0.000 0.567 324 I N 0.190 120.671 120.570 -0.147 0.000 2.339 324 I HA 0.362 4.535 4.170 0.004 0.000 0.290 324 I C -0.010 175.871 176.117 -0.393 0.000 0.994 324 I CA -0.837 60.294 61.300 -0.282 0.000 1.191 324 I CB 1.636 39.435 38.000 -0.335 0.000 1.343 324 I HN 0.406 nan 8.210 nan 0.000 0.458 325 L N 8.136 129.116 121.223 -0.406 0.000 2.315 325 L HA 0.431 4.774 4.340 0.004 0.000 0.278 325 L C -0.170 176.572 176.870 -0.213 0.000 1.088 325 L CA -0.143 54.469 54.840 -0.379 0.000 0.899 325 L CB 0.024 41.878 42.059 -0.341 0.000 1.277 325 L HN 0.522 nan 8.230 nan 0.000 0.431 331 H N 0.039 119.062 119.070 -0.079 0.000 2.794 331 H HA -0.098 4.461 4.556 0.005 0.000 0.324 331 H C -0.502 174.713 175.328 -0.189 0.000 1.037 331 H CA 0.185 56.155 56.048 -0.131 0.000 1.062 331 H CB 0.029 29.731 29.762 -0.101 0.000 1.622 331 H HN 0.243 nan 8.280 nan 0.000 0.371 332 V N 5.560 125.509 119.914 0.058 0.000 2.508 332 V HA 0.106 4.229 4.120 0.004 0.000 0.281 332 V C 0.888 177.031 176.094 0.082 0.000 1.041 332 V CA 0.043 62.384 62.300 0.069 0.000 1.016 332 V CB 1.011 32.864 31.823 0.049 0.000 0.984 332 V HN 0.535 nan 8.190 nan 0.000 0.478 333 H N 4.260 123.423 119.070 0.155 0.000 2.479 333 H HA 0.339 4.897 4.556 0.005 0.000 0.335 333 H C 0.996 176.262 175.328 -0.103 0.000 1.142 333 H CA -0.614 55.499 56.048 0.108 0.000 1.234 333 H CB 1.719 31.494 29.762 0.020 0.000 1.503 333 H HN 0.528 nan 8.280 nan 0.000 0.510 334 R N 1.548 122.047 120.500 -0.000 0.000 2.103 334 R HA -0.192 4.151 4.340 0.004 0.000 0.242 334 R C 1.181 177.335 176.300 -0.244 0.000 1.142 334 R CA 1.469 57.323 56.100 -0.410 0.000 0.960 334 R CB 0.105 30.412 30.300 0.011 0.000 0.858 334 R HN 0.524 nan 8.270 nan 0.000 0.439 335 N N -0.061 118.590 118.700 -0.082 0.000 2.142 335 N HA -0.102 4.640 4.740 0.004 0.000 0.186 335 N C 1.751 177.223 175.510 -0.063 0.000 1.023 335 N CA 1.322 54.339 53.050 -0.055 0.000 0.852 335 N CB -0.265 38.196 38.487 -0.044 0.000 0.998 335 N HN 0.122 nan 8.380 nan 0.000 0.424 336 S N 0.850 116.507 115.700 -0.073 0.000 2.354 336 S HA -0.141 4.331 4.470 0.004 0.000 0.219 336 S C 2.067 176.588 174.600 -0.131 0.000 1.035 336 S CA 1.488 59.643 58.200 -0.075 0.000 1.037 336 S CB -0.462 62.713 63.200 -0.043 0.000 0.956 336 S HN 0.504 nan 8.310 nan 0.000 0.428 337 A N 1.653 124.321 122.820 -0.254 0.000 1.903 337 A HA -0.240 4.082 4.320 0.004 0.000 0.219 337 A C 1.946 179.362 177.584 -0.280 0.000 1.191 337 A CA 1.945 53.782 52.037 -0.334 0.000 0.638 337 A CB -1.192 17.402 19.000 -0.677 0.000 0.823 337 A HN 0.655 nan 8.150 nan 0.000 0.451 338 H N -0.017 118.891 119.070 -0.269 0.000 2.357 338 H HA -0.107 4.452 4.556 0.005 0.000 0.301 338 H C 2.813 178.084 175.328 -0.096 0.000 1.082 338 H CA 1.952 57.910 56.048 -0.149 0.000 1.342 338 H CB -0.260 29.420 29.762 -0.137 0.000 1.389 338 H HN 0.725 nan 8.280 nan 0.000 0.511 339 S N 0.905 116.616 115.700 0.018 0.000 2.368 339 S HA -0.081 4.392 4.470 0.004 0.000 0.225 339 S C 2.304 176.891 174.600 -0.023 0.000 1.030 339 S CA 0.883 59.081 58.200 -0.004 0.000 0.999 339 S CB -0.426 62.764 63.200 -0.017 0.000 0.844 339 S HN 0.378 nan 8.310 nan 0.000 0.459 340 A N 0.800 123.588 122.820 -0.052 0.000 2.264 340 A HA 0.448 4.770 4.320 0.004 0.000 0.207 340 A C 1.823 179.371 177.584 -0.061 0.000 1.196 340 A CA 0.904 52.904 52.037 -0.062 0.000 0.778 340 A CB -1.624 17.321 19.000 -0.091 0.000 0.779 340 A HN 1.710 nan 8.150 nan 0.000 0.483 341 G N -2.004 106.770 108.800 -0.043 0.000 2.179 341 G HA2 -0.232 3.731 3.960 0.004 0.000 0.260 341 G HA3 -0.232 3.731 3.960 0.004 0.000 0.260 341 G C 0.702 175.578 174.900 -0.039 0.000 0.977 341 G CA 0.787 45.872 45.100 -0.025 0.000 0.641 341 G HN 1.771 nan 8.290 nan 0.000 0.533 342 V N -1.629 118.235 119.914 -0.083 0.000 2.933 342 V HA 0.742 4.865 4.120 0.004 0.000 0.374 342 V C 1.694 177.709 176.094 -0.132 0.000 1.321 342 V CA 0.898 63.165 62.300 -0.056 0.000 1.290 342 V CB -0.018 31.775 31.823 -0.050 0.000 1.346 342 V HN 0.738 nan 8.190 nan 0.000 0.560 343 G N 1.284 109.905 108.800 -0.298 0.000 2.433 343 G HA2 -0.124 3.838 3.960 0.004 0.000 0.216 343 G HA3 -0.124 3.838 3.960 0.004 0.000 0.216 343 G C 1.604 176.310 174.900 -0.323 0.000 1.186 343 G CA 1.165 45.757 45.100 -0.847 0.000 0.779 343 G HN 0.900 nan 8.290 nan 0.000 0.543 344 A N 0.620 123.394 122.820 -0.077 0.000 1.917 344 A HA -0.102 4.220 4.320 0.004 0.000 0.219 344 A C 2.378 179.986 177.584 0.040 0.000 1.182 344 A CA 1.936 53.991 52.037 0.029 0.000 0.633 344 A CB -0.400 18.622 19.000 0.036 0.000 0.819 344 A HN 0.522 nan 8.150 nan 0.000 0.448 345 I N -1.998 118.600 120.570 0.046 0.000 2.406 345 I HA -0.034 4.139 4.170 0.004 0.000 0.249 345 I C 2.039 178.206 176.117 0.083 0.000 1.122 345 I CA 1.010 62.337 61.300 0.046 0.000 1.431 345 I CB -0.415 37.614 38.000 0.048 0.000 1.087 345 I HN 0.390 nan 8.210 nan 0.000 0.424 346 F N 1.454 121.374 119.950 -0.049 0.000 2.102 346 F HA -0.262 4.268 4.527 0.004 0.000 0.298 346 F C 2.098 177.883 175.800 -0.026 0.000 1.105 346 F CA 2.028 60.000 58.000 -0.047 0.000 1.239 346 F CB -0.374 38.559 39.000 -0.112 0.000 0.991 346 F HN 0.098 nan 8.300 nan 0.000 0.474 347 D N 0.322 120.890 120.400 0.281 0.000 2.149 347 D HA -0.175 4.468 4.640 0.004 0.000 0.198 347 D C 2.364 178.679 176.300 0.024 0.000 0.990 347 D CA 1.261 55.373 54.000 0.186 0.000 0.839 347 D CB -0.389 40.547 40.800 0.227 0.000 0.948 347 D HN 0.373 nan 8.370 nan 0.000 0.460 348 R N 0.249 120.753 120.500 0.006 0.000 2.073 348 R HA -0.064 4.279 4.340 0.004 0.000 0.234 348 R C 2.437 178.691 176.300 -0.076 0.000 1.134 348 R CA 0.629 56.710 56.100 -0.032 0.000 0.952 348 R CB -0.446 29.834 30.300 -0.033 0.000 0.850 348 R HN 0.075 nan 8.270 nan 0.000 0.433 349 V N 1.481 121.328 119.914 -0.110 0.000 2.332 349 V HA -0.261 3.862 4.120 0.004 0.000 0.248 349 V C 2.323 178.320 176.094 -0.161 0.000 1.055 349 V CA 1.529 63.750 62.300 -0.131 0.000 1.038 349 V CB -0.383 31.366 31.823 -0.122 0.000 0.651 349 V HN 0.291 nan 8.190 nan 0.000 0.450 350 L N -0.376 120.705 121.223 -0.237 0.000 2.044 350 L HA -0.097 4.246 4.340 0.004 0.000 0.205 350 L C 2.563 179.375 176.870 -0.096 0.000 1.075 350 L CA 2.358 57.078 54.840 -0.200 0.000 0.747 350 L CB -1.806 40.099 42.059 -0.257 0.000 0.903 350 L HN 0.402 nan 8.230 nan 0.000 0.435 351 T N -0.714 113.802 114.554 -0.062 0.000 2.812 351 T HA -0.117 4.236 4.350 0.004 0.000 0.264 351 T C 1.697 176.372 174.700 -0.042 0.000 1.042 351 T CA 1.083 63.163 62.100 -0.033 0.000 1.140 351 T CB 0.022 68.884 68.868 -0.010 0.000 0.870 351 T HN 0.373 nan 8.240 nan 0.000 0.445 352 E N 0.027 120.195 120.200 -0.053 0.000 2.340 352 E HA 0.201 4.554 4.350 0.004 0.000 0.194 352 E C 1.645 178.207 176.600 -0.063 0.000 0.996 352 E CA 0.408 56.775 56.400 -0.055 0.000 0.869 352 E CB 0.242 29.907 29.700 -0.058 0.000 0.835 352 E HN 0.406 nan 8.360 nan 0.000 0.493 353 L N -0.834 120.347 121.223 -0.071 0.000 2.738 353 L HA 0.058 4.401 4.340 0.004 0.000 0.175 353 L C 2.208 179.043 176.870 -0.059 0.000 1.125 353 L CA 0.103 54.901 54.840 -0.070 0.000 0.857 353 L CB -0.364 41.643 42.059 -0.087 0.000 1.300 353 L HN -0.109 nan 8.230 nan 0.000 0.499 354 V N -0.232 119.640 119.914 -0.071 0.000 2.252 354 V HA -0.317 3.806 4.120 0.004 0.000 0.249 354 V C 2.708 178.767 176.094 -0.059 0.000 1.056 354 V CA 2.407 64.665 62.300 -0.070 0.000 1.022 354 V CB -0.772 30.994 31.823 -0.095 0.000 0.641 354 V HN 0.498 nan 8.190 nan 0.000 0.445 355 S N -0.614 115.054 115.700 -0.054 0.000 2.356 355 S HA -0.211 4.262 4.470 0.004 0.000 0.223 355 S C 2.130 176.710 174.600 -0.033 0.000 1.032 355 S CA 1.401 59.578 58.200 -0.038 0.000 1.005 355 S CB -0.234 62.948 63.200 -0.029 0.000 0.867 355 S HN 0.474 nan 8.310 nan 0.000 0.449 356 K N 1.009 121.388 120.400 -0.035 0.000 2.097 356 K HA 0.024 4.347 4.320 0.004 0.000 0.206 356 K C 2.133 178.717 176.600 -0.026 0.000 1.049 356 K CA 1.273 57.541 56.287 -0.032 0.000 0.933 356 K CB -0.718 31.759 32.500 -0.038 0.000 0.717 356 K HN 0.497 nan 8.250 nan 0.000 0.442 357 M N 0.025 119.611 119.600 -0.022 0.000 2.117 357 M HA -0.174 4.309 4.480 0.004 0.000 0.262 357 M C 2.433 178.728 176.300 -0.009 0.000 1.065 357 M CA 1.624 56.925 55.300 0.002 0.000 1.114 357 M CB -0.266 32.347 32.600 0.021 0.000 1.361 357 M HN 0.097 nan 8.290 nan 0.000 0.408 358 R N 0.619 121.100 120.500 -0.031 0.000 2.061 358 R HA -0.159 4.183 4.340 0.004 0.000 0.230 358 R C 1.611 177.902 176.300 -0.016 0.000 1.140 358 R CA 2.089 58.169 56.100 -0.033 0.000 0.940 358 R CB -0.301 29.974 30.300 -0.041 0.000 0.839 358 R HN 0.227 nan 8.270 nan 0.000 0.429 359 D N 1.193 121.583 120.400 -0.016 0.000 2.160 359 D HA -0.270 4.373 4.640 0.004 0.000 0.189 359 D C 1.864 178.156 176.300 -0.013 0.000 1.003 359 D CA 2.397 56.391 54.000 -0.012 0.000 0.846 359 D CB -0.371 40.420 40.800 -0.015 0.000 0.949 359 D HN 0.547 nan 8.370 nan 0.000 0.446 360 M N -0.762 118.825 119.600 -0.023 0.000 2.618 360 M HA 0.104 4.587 4.480 0.004 0.000 0.240 360 M C -0.262 176.011 176.300 -0.044 0.000 1.123 360 M CA 0.515 55.789 55.300 -0.043 0.000 1.060 360 M CB 0.006 32.570 32.600 -0.060 0.000 1.535 360 M HN -0.181 nan 8.290 nan 0.000 0.507 361 Q N 1.895 121.694 119.800 -0.003 0.000 2.443 361 Q HA -0.154 4.188 4.340 0.004 0.000 0.337 361 Q C -0.221 175.818 176.000 0.065 0.000 1.401 361 Q CA 0.606 56.433 55.803 0.039 0.000 0.943 361 Q CB -1.518 27.263 28.738 0.071 0.000 1.177 361 Q HN 0.777 nan 8.270 nan 0.000 0.394 362 M N 1.787 121.430 119.600 0.071 0.000 2.248 362 M HA -0.059 4.424 4.480 0.004 0.000 0.343 362 M C 0.470 176.910 176.300 0.234 0.000 1.243 362 M CA 0.876 56.243 55.300 0.111 0.000 1.025 362 M CB 0.391 33.067 32.600 0.126 0.000 1.759 362 M HN 0.316 nan 8.290 nan 0.000 0.452 363 D N 3.347 123.876 120.400 0.216 0.000 2.440 363 D HA 0.271 4.913 4.640 0.004 0.000 0.258 363 D C 0.184 176.505 176.300 0.035 0.000 1.092 363 D CA -0.603 53.539 54.000 0.237 0.000 1.016 363 D CB 0.720 41.709 40.800 0.314 0.000 1.141 363 D HN 0.566 nan 8.370 nan 0.000 0.552 364 K N -0.847 119.565 120.400 0.020 0.000 2.152 364 K HA -0.114 4.209 4.320 0.004 0.000 0.206 364 K C 1.739 178.252 176.600 -0.146 0.000 1.048 364 K CA 1.651 57.854 56.287 -0.140 0.000 0.933 364 K CB -0.308 32.188 32.500 -0.008 0.000 0.721 364 K HN 0.471 nan 8.250 nan 0.000 0.447 365 T N 1.085 115.574 114.554 -0.108 0.000 2.821 365 T HA -0.116 4.237 4.350 0.004 0.000 0.267 365 T C 1.522 176.053 174.700 -0.281 0.000 1.046 365 T CA 1.281 63.242 62.100 -0.233 0.000 1.139 365 T CB -0.089 68.510 68.868 -0.447 0.000 0.871 365 T HN 0.346 nan 8.240 nan 0.000 0.454 366 E N 0.747 120.820 120.200 -0.212 0.000 2.046 366 E HA -0.018 4.334 4.350 0.004 0.000 0.190 366 E C 2.165 178.708 176.600 -0.095 0.000 0.982 366 E CA 0.604 56.938 56.400 -0.110 0.000 0.800 366 E CB -0.282 29.431 29.700 0.022 0.000 0.756 366 E HN 0.234 nan 8.360 nan 0.000 0.449 367 L N 1.227 122.344 121.223 -0.177 0.000 1.990 367 L HA -0.128 4.214 4.340 0.004 0.000 0.213 367 L C 2.267 179.056 176.870 -0.135 0.000 1.072 367 L CA 2.479 57.186 54.840 -0.221 0.000 0.755 367 L CB -1.027 40.747 42.059 -0.476 0.000 0.889 367 L HN 0.133 nan 8.230 nan 0.000 0.432 368 G N -1.295 107.439 108.800 -0.110 0.000 2.503 368 G HA2 -0.315 3.648 3.960 0.004 0.000 0.221 368 G HA3 -0.315 3.648 3.960 0.004 0.000 0.221 368 G C 1.529 176.490 174.900 0.102 0.000 1.131 368 G CA 1.194 46.314 45.100 0.033 0.000 0.756 368 G HN 0.580 nan 8.290 nan 0.000 0.572 369 C N -0.205 119.115 119.300 0.033 0.000 2.500 369 C HA 0.196 4.659 4.460 0.004 0.000 0.279 369 C C 2.925 177.983 174.990 0.113 0.000 1.288 369 C CA 0.414 59.481 59.018 0.083 0.000 1.710 369 C CB -1.028 26.750 27.740 0.063 0.000 2.052 369 C HN 0.447 nan 8.230 nan 0.000 0.488 370 L N 0.669 121.929 121.223 0.062 0.000 2.012 370 L HA -0.205 4.137 4.340 0.004 0.000 0.210 370 L C 2.801 179.701 176.870 0.050 0.000 1.073 370 L CA 1.738 56.605 54.840 0.046 0.000 0.748 370 L CB -0.639 41.412 42.059 -0.013 0.000 0.891 370 L HN 0.327 nan 8.230 nan 0.000 0.431 371 R N -0.185 120.338 120.500 0.038 0.000 2.091 371 R HA -0.156 4.186 4.340 0.004 0.000 0.238 371 R C 2.457 178.876 176.300 0.198 0.000 1.136 371 R CA 1.326 57.460 56.100 0.057 0.000 0.959 371 R CB -0.667 29.600 30.300 -0.055 0.000 0.856 371 R HN 0.395 nan 8.270 nan 0.000 0.437 372 A N 1.502 124.468 122.820 0.244 0.000 1.883 372 A HA -0.169 4.154 4.320 0.004 0.000 0.217 372 A C 2.188 179.851 177.584 0.132 0.000 1.186 372 A CA 1.335 53.434 52.037 0.104 0.000 0.624 372 A CB -0.591 18.491 19.000 0.136 0.000 0.822 372 A HN 0.206 nan 8.150 nan 0.000 0.444 373 I N -0.416 120.281 120.570 0.211 0.000 2.248 373 I HA -0.244 3.929 4.170 0.004 0.000 0.248 373 I C 2.289 178.507 176.117 0.168 0.000 1.107 373 I CA 1.274 62.721 61.300 0.246 0.000 1.373 373 I CB -0.272 37.849 38.000 0.201 0.000 1.055 373 I HN 0.175 nan 8.210 nan 0.000 0.418 374 V N 0.470 120.437 119.914 0.089 0.000 2.453 374 V HA -0.235 3.888 4.120 0.004 0.000 0.247 374 V C 2.264 178.382 176.094 0.039 0.000 1.048 374 V CA 1.332 63.657 62.300 0.042 0.000 1.049 374 V CB -0.301 31.517 31.823 -0.009 0.000 0.672 374 V HN 0.347 nan 8.190 nan 0.000 0.457 375 L N -0.359 120.859 121.223 -0.008 0.000 2.027 375 L HA 0.021 4.364 4.340 0.004 0.000 0.206 375 L C 1.239 178.088 176.870 -0.034 0.000 1.074 375 L CA 1.702 56.483 54.840 -0.098 0.000 0.745 375 L CB -0.505 41.348 42.059 -0.342 0.000 0.898 375 L HN 0.269 nan 8.230 nan 0.000 0.433 376 F N 1.155 121.180 119.950 0.126 0.000 2.662 376 F HA 0.123 4.652 4.527 0.003 0.000 0.365 376 F C 0.482 176.338 175.800 0.093 0.000 1.222 376 F CA -0.578 57.493 58.000 0.118 0.000 1.315 376 F CB -0.732 38.333 39.000 0.108 0.000 1.711 376 F HN 0.185 nan 8.300 nan 0.000 0.651 377 N N 3.500 122.338 118.700 0.230 0.000 2.457 377 N HA 0.213 4.955 4.740 0.004 0.000 0.250 377 N C -1.797 173.787 175.510 0.123 0.000 0.982 377 N CA -2.616 50.520 53.050 0.143 0.000 0.941 377 N CB 1.324 39.865 38.487 0.090 0.000 1.120 377 N HN -0.010 nan 8.380 nan 0.000 0.505 378 P HA 0.075 nan 4.420 nan 0.000 0.235 378 P C -0.496 176.837 177.300 0.054 0.000 1.177 378 P CA 0.710 63.857 63.100 0.078 0.000 0.785 378 P CB 0.477 32.218 31.700 0.069 0.000 0.885 379 D N -0.342 120.087 120.400 0.048 0.000 2.336 379 D HA 0.064 4.707 4.640 0.004 0.000 0.228 379 D C 0.086 176.406 176.300 0.033 0.000 1.120 379 D CA 0.154 54.174 54.000 0.033 0.000 0.839 379 D CB -0.062 40.752 40.800 0.023 0.000 0.932 379 D HN 0.055 nan 8.370 nan 0.000 0.509 380 S N 1.086 116.813 115.700 0.045 0.000 2.505 380 S HA 0.086 4.559 4.470 0.004 0.000 0.276 380 S C 0.503 175.126 174.600 0.039 0.000 1.274 380 S CA -0.422 57.805 58.200 0.045 0.000 1.053 380 S CB 1.391 64.629 63.200 0.062 0.000 0.919 380 S HN 0.080 nan 8.310 nan 0.000 0.490 381 K N 1.725 122.145 120.400 0.034 0.000 2.451 381 K HA 0.310 4.632 4.320 0.004 0.000 0.280 381 K C 1.228 177.846 176.600 0.030 0.000 1.020 381 K CA 1.080 57.384 56.287 0.028 0.000 1.008 381 K CB 0.022 32.537 32.500 0.026 0.000 0.917 381 K HN 0.880 nan 8.250 nan 0.000 0.478 382 G N 2.425 111.239 108.800 0.024 0.000 2.179 382 G HA2 -0.221 3.742 3.960 0.004 0.000 0.220 382 G HA3 -0.221 3.742 3.960 0.004 0.000 0.220 382 G C -0.464 174.448 174.900 0.020 0.000 0.990 382 G CA -0.474 44.639 45.100 0.022 0.000 0.646 382 G HN 0.427 nan 8.290 nan 0.000 0.517 383 L N 2.197 123.434 121.223 0.023 0.000 2.513 383 L HA 0.419 4.762 4.340 0.004 0.000 0.272 383 L C 1.774 178.651 176.870 0.010 0.000 1.187 383 L CA 1.204 56.056 54.840 0.021 0.000 0.895 383 L CB 1.097 43.174 42.059 0.029 0.000 1.147 383 L HN 0.142 nan 8.230 nan 0.000 0.483 384 S N 2.482 118.184 115.700 0.003 0.000 2.481 384 S HA -0.022 4.450 4.470 0.004 0.000 0.231 384 S C 0.721 175.317 174.600 -0.007 0.000 0.996 384 S CA 0.774 58.972 58.200 -0.004 0.000 0.942 384 S CB -0.311 62.883 63.200 -0.009 0.000 0.768 384 S HN 0.693 nan 8.310 nan 0.000 0.520 385 N N 0.002 118.699 118.700 -0.006 0.000 2.884 385 N HA 0.239 4.981 4.740 0.004 0.000 0.211 385 N C -2.828 172.678 175.510 -0.008 0.000 1.442 385 N CA -1.168 51.874 53.050 -0.012 0.000 0.757 385 N CB 0.731 39.204 38.487 -0.024 0.000 1.461 385 N HN -0.153 nan 8.380 nan 0.000 0.557 386 P HA 0.079 nan 4.420 nan 0.000 0.220 386 P C 1.221 178.521 177.300 0.000 0.000 1.152 386 P CA 0.752 63.859 63.100 0.011 0.000 0.812 386 P CB 0.295 32.005 31.700 0.016 0.000 0.792 387 A N 0.562 123.375 122.820 -0.011 0.000 1.917 387 A HA -0.249 4.073 4.320 0.004 0.000 0.219 387 A C 2.276 179.836 177.584 -0.041 0.000 1.182 387 A CA 1.663 53.688 52.037 -0.021 0.000 0.633 387 A CB -1.195 17.791 19.000 -0.025 0.000 0.819 387 A HN 0.102 nan 8.150 nan 0.000 0.448 388 E N -0.360 119.807 120.200 -0.055 0.000 2.204 388 E HA -0.077 4.275 4.350 0.004 0.000 0.194 388 E C 2.149 178.680 176.600 -0.115 0.000 0.989 388 E CA 1.064 57.406 56.400 -0.095 0.000 0.824 388 E CB -0.189 29.451 29.700 -0.100 0.000 0.756 388 E HN 0.432 nan 8.360 nan 0.000 0.477 389 V N 1.581 121.465 119.914 -0.049 0.000 2.295 389 V HA -0.222 3.901 4.120 0.004 0.000 0.246 389 V C 2.414 178.493 176.094 -0.024 0.000 1.049 389 V CA 1.544 63.842 62.300 -0.004 0.000 1.024 389 V CB -0.385 31.494 31.823 0.094 0.000 0.648 389 V HN 0.156 nan 8.190 nan 0.000 0.447 390 E N 0.401 120.601 120.200 0.001 0.000 2.048 390 E HA -0.287 4.066 4.350 0.004 0.000 0.202 390 E C 2.389 178.960 176.600 -0.048 0.000 1.021 390 E CA 1.894 58.303 56.400 0.014 0.000 0.825 390 E CB -0.677 29.037 29.700 0.023 0.000 0.756 390 E HN 0.526 nan 8.360 nan 0.000 0.454 391 A N 1.271 124.033 122.820 -0.097 0.000 1.903 391 A HA -0.222 4.101 4.320 0.004 0.000 0.219 391 A C 2.487 179.927 177.584 -0.240 0.000 1.191 391 A CA 1.845 53.792 52.037 -0.151 0.000 0.638 391 A CB -0.872 18.035 19.000 -0.154 0.000 0.823 391 A HN 0.260 nan 8.150 nan 0.000 0.451 392 L N -1.534 119.479 121.223 -0.351 0.000 2.027 392 L HA -0.179 4.164 4.340 0.004 0.000 0.206 392 L C 2.790 179.371 176.870 -0.482 0.000 1.074 392 L CA 1.773 56.257 54.840 -0.594 0.000 0.745 392 L CB -0.699 40.658 42.059 -1.169 0.000 0.898 392 L HN 0.510 nan 8.230 nan 0.000 0.433 393 R N 0.412 120.746 120.500 -0.276 0.000 2.133 393 R HA -0.253 4.090 4.340 0.004 0.000 0.245 393 R C 2.323 178.563 176.300 -0.100 0.000 1.137 393 R CA 1.995 58.125 56.100 0.050 0.000 0.947 393 R CB -0.241 30.188 30.300 0.215 0.000 0.865 393 R HN 0.294 nan 8.270 nan 0.000 0.437 394 E N 0.674 120.718 120.200 -0.261 0.000 2.070 394 E HA -0.269 4.084 4.350 0.004 0.000 0.197 394 E C 1.900 178.072 176.600 -0.713 0.000 1.004 394 E CA 1.549 57.499 56.400 -0.751 0.000 0.805 394 E CB -0.121 29.380 29.700 -0.332 0.000 0.744 394 E HN 0.336 nan 8.360 nan 0.000 0.451 395 K N 0.306 120.488 120.400 -0.363 0.000 2.074 395 K HA -0.158 4.164 4.320 0.004 0.000 0.209 395 K C 2.140 178.641 176.600 -0.165 0.000 1.048 395 K CA 1.649 57.796 56.287 -0.233 0.000 0.926 395 K CB 0.023 32.418 32.500 -0.175 0.000 0.713 395 K HN -0.003 nan 8.250 nan 0.000 0.444 396 V N 0.956 120.809 119.914 -0.102 0.000 2.358 396 V HA -0.241 3.882 4.120 0.004 0.000 0.246 396 V C 2.215 178.380 176.094 0.120 0.000 1.047 396 V CA 1.866 64.201 62.300 0.057 0.000 1.035 396 V CB -0.899 31.047 31.823 0.205 0.000 0.658 396 V HN 0.451 nan 8.190 nan 0.000 0.452 397 Y N 1.047 121.440 120.300 0.155 0.000 2.420 397 Y HA 0.367 4.919 4.550 0.004 0.000 0.292 397 Y C 2.360 178.308 175.900 0.079 0.000 1.119 397 Y CA 0.510 58.761 58.100 0.253 0.000 1.229 397 Y CB -1.212 37.489 38.460 0.403 0.000 1.026 397 Y HN 0.043 nan 8.280 nan 0.000 0.554 398 A N 1.344 124.081 122.820 -0.138 0.000 1.883 398 A HA -0.253 4.070 4.320 0.004 0.000 0.217 398 A C 2.584 180.108 177.584 -0.100 0.000 1.186 398 A CA 2.844 54.804 52.037 -0.128 0.000 0.624 398 A CB -1.452 17.434 19.000 -0.191 0.000 0.822 398 A HN 0.633 nan 8.150 nan 0.000 0.444 399 S N -0.579 115.092 115.700 -0.048 0.000 2.383 399 S HA -0.129 4.344 4.470 0.004 0.000 0.227 399 S C 1.931 176.557 174.600 0.044 0.000 1.026 399 S CA 1.431 59.635 58.200 0.007 0.000 0.981 399 S CB -0.563 62.652 63.200 0.025 0.000 0.818 399 S HN 0.540 nan 8.310 nan 0.000 0.472 400 L N 1.961 123.219 121.223 0.058 0.000 2.083 400 L HA 0.067 4.409 4.340 0.004 0.000 0.209 400 L C 2.499 179.356 176.870 -0.022 0.000 1.083 400 L CA 2.278 57.187 54.840 0.115 0.000 0.752 400 L CB -0.967 41.259 42.059 0.278 0.000 0.899 400 L HN 0.495 nan 8.230 nan 0.000 0.433 401 E N -0.778 119.120 120.200 -0.503 0.000 2.150 401 E HA -0.206 4.146 4.350 0.004 0.000 0.193 401 E C 2.047 178.500 176.600 -0.245 0.000 0.985 401 E CA 0.912 56.840 56.400 -0.787 0.000 0.814 401 E CB -0.058 28.927 29.700 -1.191 0.000 0.752 401 E HN 0.659 nan 8.360 nan 0.000 0.466 402 A N 0.488 123.248 122.820 -0.101 0.000 1.855 402 A HA -0.200 4.123 4.320 0.004 0.000 0.215 402 A C 1.990 179.654 177.584 0.134 0.000 1.191 402 A CA 1.423 53.464 52.037 0.007 0.000 0.613 402 A CB -0.986 18.063 19.000 0.081 0.000 0.829 402 A HN 0.527 nan 8.150 nan 0.000 0.442 403 Y N 0.416 120.759 120.300 0.071 0.000 2.014 403 Y HA -0.370 4.183 4.550 0.005 0.000 0.270 403 Y C 2.690 178.679 175.900 0.149 0.000 1.145 403 Y CA 1.959 60.135 58.100 0.125 0.000 1.106 403 Y CB -1.009 37.518 38.460 0.111 0.000 0.968 403 Y HN 0.377 nan 8.280 nan 0.000 0.484 404 C N 1.044 120.550 119.300 0.345 0.000 2.385 404 C HA -0.265 4.198 4.460 0.004 0.000 0.275 404 C C 2.688 177.767 174.990 0.150 0.000 1.199 404 C CA 1.881 61.086 59.018 0.312 0.000 1.782 404 C CB -1.119 26.803 27.740 0.304 0.000 2.068 404 C HN 0.574 nan 8.230 nan 0.000 0.471 405 K N -1.216 119.198 120.400 0.022 0.000 2.167 405 K HA -0.049 4.274 4.320 0.004 0.000 0.203 405 K C 1.972 178.495 176.600 -0.129 0.000 1.052 405 K CA 0.703 56.952 56.287 -0.063 0.000 0.956 405 K CB -0.246 32.173 32.500 -0.136 0.000 0.735 405 K HN 0.643 nan 8.250 nan 0.000 0.451 406 H N 0.840 119.861 119.070 -0.082 0.000 2.261 406 H HA -0.047 4.512 4.556 0.004 0.000 0.301 406 H C 2.095 177.301 175.328 -0.204 0.000 1.067 406 H CA 1.272 57.242 56.048 -0.131 0.000 1.297 406 H CB 0.165 29.838 29.762 -0.148 0.000 1.377 406 H HN -0.033 nan 8.280 nan 0.000 0.492 407 K N 0.370 120.635 120.400 -0.225 0.000 2.217 407 K HA -0.086 4.237 4.320 0.004 0.000 0.202 407 K C -0.268 175.979 176.600 -0.589 0.000 1.051 407 K CA 0.767 56.737 56.287 -0.529 0.000 0.952 407 K CB 0.262 32.172 32.500 -0.984 0.000 0.736 407 K HN 0.285 nan 8.250 nan 0.000 0.453 408 Y N 0.340 120.591 120.300 -0.082 0.000 2.535 408 Y HA 0.234 4.787 4.550 0.004 0.000 0.351 408 Y C -1.900 173.990 175.900 -0.015 0.000 1.050 408 Y CA -1.841 56.243 58.100 -0.027 0.000 1.168 408 Y CB 1.448 39.912 38.460 0.007 0.000 1.116 408 Y HN 0.022 nan 8.280 nan 0.000 0.654 409 P HA -0.149 nan 4.420 nan 0.000 0.225 409 P C 1.015 178.346 177.300 0.050 0.000 1.156 409 P CA 1.300 64.424 63.100 0.041 0.000 0.787 409 P CB 0.533 32.236 31.700 0.006 0.000 0.802 410 E N 0.623 120.863 120.200 0.066 0.000 2.502 410 E HA -0.105 4.247 4.350 0.004 0.000 0.194 410 E C 0.253 176.888 176.600 0.059 0.000 1.062 410 E CA 0.484 56.916 56.400 0.054 0.000 0.867 410 E CB -0.432 29.299 29.700 0.052 0.000 0.888 410 E HN 0.369 nan 8.360 nan 0.000 0.510 411 Q N 1.769 121.616 119.800 0.079 0.000 2.644 411 Q HA 0.223 4.566 4.340 0.004 0.000 0.245 411 Q C -1.920 174.115 176.000 0.060 0.000 1.064 411 Q CA -1.828 54.010 55.803 0.058 0.000 0.860 411 Q CB 1.562 30.326 28.738 0.044 0.000 1.145 411 Q HN 0.055 nan 8.270 nan 0.000 0.515 412 P HA -0.149 nan 4.420 nan 0.000 0.220 412 P C 0.864 178.204 177.300 0.068 0.000 1.148 412 P CA 1.114 64.245 63.100 0.052 0.000 0.803 412 P CB 0.346 32.067 31.700 0.036 0.000 0.782 413 G N -0.498 108.333 108.800 0.052 0.000 3.141 413 G HA2 -0.035 3.927 3.960 0.004 0.000 0.218 413 G HA3 -0.035 3.927 3.960 0.004 0.000 0.218 413 G C 1.646 176.574 174.900 0.047 0.000 1.170 413 G CA -0.264 44.865 45.100 0.048 0.000 0.769 413 G HN 0.184 nan 8.290 nan 0.000 0.546 414 R N -0.343 120.193 120.500 0.060 0.000 2.105 414 R HA -0.137 4.205 4.340 0.004 0.000 0.239 414 R C 2.005 178.360 176.300 0.092 0.000 1.135 414 R CA 1.430 57.552 56.100 0.037 0.000 0.967 414 R CB -0.335 29.968 30.300 0.006 0.000 0.861 414 R HN 0.376 nan 8.270 nan 0.000 0.442 415 F N 0.845 120.803 119.950 0.012 0.000 2.146 415 F HA -0.004 4.526 4.527 0.004 0.000 0.298 415 F C 2.005 177.805 175.800 0.001 0.000 1.096 415 F CA 1.121 59.139 58.000 0.030 0.000 1.275 415 F CB -0.584 38.453 39.000 0.061 0.000 1.008 415 F HN 0.062 nan 8.300 nan 0.000 0.480 416 A N 0.775 123.471 122.820 -0.207 0.000 1.858 416 A HA -0.232 4.090 4.320 0.004 0.000 0.216 416 A C 2.382 179.835 177.584 -0.219 0.000 1.190 416 A CA 1.854 53.708 52.037 -0.306 0.000 0.617 416 A CB -1.021 17.894 19.000 -0.142 0.000 0.827 416 A HN 0.412 nan 8.150 nan 0.000 0.443 417 K N -0.409 119.922 120.400 -0.115 0.000 2.127 417 K HA -0.194 4.128 4.320 0.004 0.000 0.208 417 K C 1.927 178.464 176.600 -0.104 0.000 1.047 417 K CA 1.655 57.887 56.287 -0.090 0.000 0.927 417 K CB -0.410 32.056 32.500 -0.057 0.000 0.716 417 K HN 0.553 nan 8.250 nan 0.000 0.450 418 L N 0.609 121.766 121.223 -0.109 0.000 1.970 418 L HA -0.240 4.102 4.340 0.004 0.000 0.212 418 L C 2.448 179.233 176.870 -0.142 0.000 1.071 418 L CA 1.339 56.121 54.840 -0.095 0.000 0.751 418 L CB -0.637 41.400 42.059 -0.037 0.000 0.889 418 L HN 0.233 nan 8.230 nan 0.000 0.432 419 L N -0.390 120.686 121.223 -0.245 0.000 2.187 419 L HA -0.218 4.124 4.340 0.004 0.000 0.213 419 L C 2.229 178.991 176.870 -0.181 0.000 1.100 419 L CA 0.989 55.679 54.840 -0.252 0.000 0.765 419 L CB -0.443 41.369 42.059 -0.412 0.000 0.904 419 L HN 0.323 nan 8.230 nan 0.000 0.437 420 L N -0.323 120.802 121.223 -0.164 0.000 2.627 420 L HA 0.014 4.356 4.340 0.004 0.000 0.233 420 L C 2.029 178.840 176.870 -0.099 0.000 1.144 420 L CA 0.047 54.813 54.840 -0.124 0.000 0.892 420 L CB -0.235 41.757 42.059 -0.112 0.000 1.039 420 L HN 0.196 nan 8.230 nan 0.000 0.442 421 R N -0.509 119.932 120.500 -0.099 0.000 2.334 421 R HA 0.161 4.504 4.340 0.004 0.000 0.216 421 R C 1.784 178.029 176.300 -0.092 0.000 0.905 421 R CA 0.223 56.271 56.100 -0.087 0.000 1.064 421 R CB 0.230 30.483 30.300 -0.079 0.000 1.046 421 R HN 0.404 nan 8.270 nan 0.000 0.508 422 L N 0.815 121.981 121.223 -0.096 0.000 2.109 422 L HA -0.037 4.306 4.340 0.004 0.000 0.207 422 L C -0.656 176.162 176.870 -0.088 0.000 1.086 422 L CA 1.161 55.946 54.840 -0.092 0.000 0.760 422 L CB -1.406 40.600 42.059 -0.088 0.000 0.910 422 L HN 0.013 nan 8.230 nan 0.000 0.437 423 P HA -0.123 nan 4.420 nan 0.000 0.218 423 P C 1.468 178.721 177.300 -0.079 0.000 1.149 423 P CA 1.500 64.555 63.100 -0.075 0.000 0.817 423 P CB 0.068 31.727 31.700 -0.069 0.000 0.785 424 A N -0.450 122.322 122.820 -0.081 0.000 1.897 424 A HA -0.131 4.191 4.320 0.004 0.000 0.215 424 A C 2.075 179.599 177.584 -0.101 0.000 1.181 424 A CA 1.312 53.299 52.037 -0.083 0.000 0.620 424 A CB -1.583 17.371 19.000 -0.078 0.000 0.821 424 A HN 0.198 nan 8.150 nan 0.000 0.443 425 L N -0.621 120.535 121.223 -0.111 0.000 2.217 425 L HA 0.007 4.350 4.340 0.004 0.000 0.211 425 L C 2.255 179.038 176.870 -0.146 0.000 1.107 425 L CA 2.001 56.758 54.840 -0.138 0.000 0.783 425 L CB -0.421 41.552 42.059 -0.143 0.000 0.919 425 L HN 0.342 nan 8.230 nan 0.000 0.442 426 R N 0.017 120.445 120.500 -0.120 0.000 2.066 426 R HA -0.105 4.238 4.340 0.004 0.000 0.232 426 R C 2.533 178.764 176.300 -0.116 0.000 1.131 426 R CA 2.014 58.045 56.100 -0.114 0.000 0.955 426 R CB -1.035 29.212 30.300 -0.088 0.000 0.851 426 R HN 0.622 nan 8.270 nan 0.000 0.432 427 S N -0.519 115.120 115.700 -0.102 0.000 2.406 427 S HA -0.034 4.438 4.470 0.004 0.000 0.228 427 S C 2.130 176.659 174.600 -0.119 0.000 1.020 427 S CA 1.037 59.180 58.200 -0.095 0.000 0.965 427 S CB -0.379 62.776 63.200 -0.074 0.000 0.798 427 S HN 0.363 nan 8.310 nan 0.000 0.488 428 I N 2.195 122.685 120.570 -0.134 0.000 2.202 428 I HA -0.016 4.156 4.170 0.004 0.000 0.242 428 I C 2.944 178.928 176.117 -0.220 0.000 1.091 428 I CA 1.123 62.325 61.300 -0.164 0.000 1.368 428 I CB -0.972 36.939 38.000 -0.150 0.000 1.058 428 I HN 0.491 nan 8.210 nan 0.000 0.410 429 G N 0.910 109.575 108.800 -0.224 0.000 2.469 429 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 429 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 429 G C 1.712 176.459 174.900 -0.254 0.000 1.136 429 G CA 0.725 45.661 45.100 -0.272 0.000 0.759 429 G HN 0.293 nan 8.290 nan 0.000 0.562 430 L N -0.755 120.354 121.223 -0.190 0.000 2.156 430 L HA 0.082 4.425 4.340 0.004 0.000 0.208 430 L C 2.759 179.534 176.870 -0.157 0.000 1.095 430 L CA 0.902 55.655 54.840 -0.145 0.000 0.770 430 L CB -0.080 41.920 42.059 -0.099 0.000 0.914 430 L HN 0.117 nan 8.230 nan 0.000 0.439 431 K N -0.859 119.421 120.400 -0.200 0.000 2.366 431 K HA -0.023 4.300 4.320 0.004 0.000 0.198 431 K C 1.595 177.943 176.600 -0.420 0.000 1.044 431 K CA 0.567 56.720 56.287 -0.224 0.000 0.973 431 K CB -0.034 32.356 32.500 -0.184 0.000 0.767 431 K HN 0.278 nan 8.250 nan 0.000 0.475 432 C N 0.462 119.422 119.300 -0.568 0.000 2.613 432 C HA 0.251 4.713 4.460 0.004 0.000 0.273 432 C C 1.261 175.952 174.990 -0.498 0.000 1.304 432 C CA -0.233 58.157 59.018 -1.047 0.000 1.702 432 C CB -0.934 26.241 27.740 -0.941 0.000 1.792 432 C HN 0.374 nan 8.230 nan 0.000 0.588 433 L N 0.253 121.381 121.223 -0.158 0.000 2.693 433 L HA 0.187 4.529 4.340 0.004 0.000 0.235 433 L C 0.536 177.546 176.870 0.233 0.000 1.127 433 L CA 0.327 55.272 54.840 0.175 0.000 0.914 433 L CB -0.106 42.005 42.059 0.087 0.000 1.193 433 L HN 0.385 nan 8.230 nan 0.000 0.502 434 E N 0.615 120.886 120.200 0.118 0.000 2.360 434 E HA -0.043 4.310 4.350 0.004 0.000 0.269 434 E C 0.989 177.721 176.600 0.220 0.000 1.022 434 E CA -0.153 56.326 56.400 0.133 0.000 0.887 434 E CB 0.651 30.364 29.700 0.022 0.000 0.990 434 E HN 0.213 nan 8.360 nan 0.000 0.426 435 H N 3.762 122.931 119.070 0.164 0.000 2.422 435 H HA -0.161 4.398 4.556 0.004 0.000 0.298 435 H C 1.357 176.691 175.328 0.010 0.000 1.098 435 H CA 0.935 57.007 56.048 0.041 0.000 1.315 435 H CB 0.082 29.863 29.762 0.032 0.000 1.382 435 H HN 0.395 nan 8.280 nan 0.000 0.523 436 L N 0.463 121.399 121.223 -0.478 0.000 2.083 436 L HA -0.123 4.220 4.340 0.004 0.000 0.209 436 L C 2.677 179.545 176.870 -0.004 0.000 1.083 436 L CA 1.238 55.987 54.840 -0.153 0.000 0.752 436 L CB -1.748 40.197 42.059 -0.191 0.000 0.899 436 L HN 0.196 nan 8.230 nan 0.000 0.433 437 F N 0.342 120.204 119.950 -0.146 0.000 2.065 437 F HA -0.321 4.209 4.527 0.005 0.000 0.298 437 F C 2.384 178.044 175.800 -0.232 0.000 1.112 437 F CA 1.704 59.586 58.000 -0.197 0.000 1.212 437 F CB -0.480 38.351 39.000 -0.282 0.000 0.975 437 F HN -0.015 nan 8.300 nan 0.000 0.476 438 F N -0.578 119.319 119.950 -0.088 0.000 2.102 438 F HA -0.135 4.395 4.527 0.005 0.000 0.298 438 F C 1.214 176.897 175.800 -0.195 0.000 1.105 438 F CA 0.787 58.660 58.000 -0.212 0.000 1.239 438 F CB -1.056 37.810 39.000 -0.224 0.000 0.991 438 F HN -0.231 nan 8.300 nan 0.000 0.474 439 F N 2.677 122.736 119.950 0.182 0.000 2.677 439 F HA 0.090 4.619 4.527 0.004 0.000 0.358 439 F C 1.593 177.386 175.800 -0.012 0.000 1.266 439 F CA -0.740 57.312 58.000 0.087 0.000 1.262 439 F CB -1.022 38.046 39.000 0.112 0.000 1.684 439 F HN 0.097 nan 8.300 nan 0.000 0.671 440 K N 1.525 121.960 120.400 0.057 0.000 2.367 440 K HA 0.132 4.455 4.320 0.004 0.000 0.194 440 K C 0.052 176.646 176.600 -0.010 0.000 1.027 440 K CA 0.391 56.635 56.287 -0.071 0.000 1.075 440 K CB 0.067 32.416 32.500 -0.251 0.000 0.845 440 K HN 0.566 nan 8.250 nan 0.000 0.529 441 L N -0.994 120.265 121.223 0.059 0.000 2.445 441 L HA 0.460 4.803 4.340 0.004 0.000 0.252 441 L C 0.660 177.563 176.870 0.055 0.000 1.105 441 L CA -0.738 54.130 54.840 0.047 0.000 0.943 441 L CB 0.700 42.789 42.059 0.049 0.000 1.277 441 L HN -0.178 nan 8.230 nan 0.000 0.465 442 I N 1.712 122.304 120.570 0.037 0.000 2.142 442 I HA -0.110 4.062 4.170 0.004 0.000 0.240 442 I C 2.049 178.180 176.117 0.023 0.000 1.078 442 I CA 1.832 63.145 61.300 0.023 0.000 1.343 442 I CB 0.190 38.199 38.000 0.016 0.000 1.046 442 I HN 0.854 nan 8.210 nan 0.000 0.405 443 G N -0.166 108.651 108.800 0.028 0.000 3.474 443 G HA2 0.029 3.991 3.960 0.004 0.000 0.269 443 G HA3 0.029 3.991 3.960 0.004 0.000 0.269 443 G C -0.082 174.845 174.900 0.045 0.000 1.339 443 G CA 0.022 45.145 45.100 0.038 0.000 1.258 443 G HN 0.391 nan 8.290 nan 0.000 0.560 444 D N -1.716 118.711 120.400 0.045 0.000 2.266 444 D HA -0.000 4.642 4.640 0.004 0.000 0.304 444 D C 2.086 178.418 176.300 0.053 0.000 1.080 444 D CA 0.258 54.288 54.000 0.050 0.000 0.850 444 D CB -0.216 40.611 40.800 0.045 0.000 1.515 444 D HN 0.075 nan 8.370 nan 0.000 0.531 445 T N 1.633 116.211 114.554 0.041 0.000 2.777 445 T HA -0.022 4.330 4.350 0.004 0.000 0.266 445 T C -0.970 173.743 174.700 0.020 0.000 1.040 445 T CA 1.180 63.291 62.100 0.020 0.000 1.141 445 T CB -0.998 67.854 68.868 -0.027 0.000 0.868 445 T HN 0.110 nan 8.240 nan 0.000 0.444 446 P HA 0.046 nan 4.420 nan 0.000 0.216 446 P C 1.273 178.678 177.300 0.175 0.000 1.153 446 P CA 0.634 63.767 63.100 0.056 0.000 0.848 446 P CB -0.148 31.597 31.700 0.075 0.000 0.787 447 I N -0.309 120.357 120.570 0.160 0.000 2.226 447 I HA -0.224 3.949 4.170 0.004 0.000 0.245 447 I C 2.032 178.228 176.117 0.133 0.000 1.100 447 I CA 1.642 63.037 61.300 0.159 0.000 1.374 447 I CB -1.018 37.030 38.000 0.080 0.000 1.057 447 I HN -0.082 nan 8.210 nan 0.000 0.413 448 D N 0.244 120.698 120.400 0.091 0.000 2.095 448 D HA -0.211 4.431 4.640 0.004 0.000 0.192 448 D C 2.267 178.617 176.300 0.083 0.000 0.990 448 D CA 2.416 56.459 54.000 0.072 0.000 0.836 448 D CB -0.284 40.547 40.800 0.052 0.000 0.979 448 D HN 0.389 nan 8.370 nan 0.000 0.447 449 T N -2.261 112.329 114.554 0.062 0.000 2.977 449 T HA -0.120 4.233 4.350 0.004 0.000 0.271 449 T C 2.137 176.881 174.700 0.073 0.000 1.105 449 T CA 0.598 62.718 62.100 0.034 0.000 1.116 449 T CB -0.777 68.074 68.868 -0.028 0.000 0.878 449 T HN 0.227 nan 8.240 nan 0.000 0.509 450 F N 0.442 120.391 119.950 -0.003 0.000 2.163 450 F HA 0.101 4.631 4.527 0.005 0.000 0.297 450 F C 1.944 177.745 175.800 0.002 0.000 1.094 450 F CA 0.165 58.165 58.000 -0.001 0.000 1.290 450 F CB 0.066 39.065 39.000 -0.002 0.000 1.017 450 F HN 0.074 nan 8.300 nan 0.000 0.483 451 L N -0.248 121.117 121.223 0.236 0.000 2.027 451 L HA -0.217 4.125 4.340 0.004 0.000 0.206 451 L C 2.339 179.267 176.870 0.097 0.000 1.074 451 L CA 1.615 56.524 54.840 0.116 0.000 0.745 451 L CB -1.123 40.974 42.059 0.064 0.000 0.898 451 L HN 0.176 nan 8.230 nan 0.000 0.433 452 M N -0.968 118.685 119.600 0.087 0.000 2.331 452 M HA -0.258 4.224 4.480 0.004 0.000 0.260 452 M C 1.694 178.035 176.300 0.067 0.000 1.072 452 M CA 1.671 57.009 55.300 0.063 0.000 1.065 452 M CB 0.006 32.634 32.600 0.048 0.000 1.392 452 M HN 0.274 nan 8.290 nan 0.000 0.427 453 E N -1.426 118.833 120.200 0.097 0.000 2.460 453 E HA 0.056 4.408 4.350 0.004 0.000 0.200 453 E C 1.550 178.218 176.600 0.113 0.000 1.011 453 E CA 0.263 56.718 56.400 0.092 0.000 0.912 453 E CB 0.266 30.014 29.700 0.079 0.000 0.953 453 E HN 0.597 nan 8.360 nan 0.000 0.494 454 M N 0.383 120.057 119.600 0.124 0.000 2.492 454 M HA 0.089 4.572 4.480 0.004 0.000 0.255 454 M C 0.039 176.379 176.300 0.066 0.000 1.139 454 M CA -0.097 55.260 55.300 0.095 0.000 1.096 454 M CB 0.267 32.913 32.600 0.075 0.000 1.360 454 M HN -0.022 nan 8.290 nan 0.000 0.480 455 L N 3.276 124.537 121.223 0.064 0.000 2.771 455 L HA -0.134 4.209 4.340 0.004 0.000 0.278 455 L C 0.862 177.779 176.870 0.078 0.000 1.175 455 L CA 0.959 55.833 54.840 0.056 0.000 0.973 455 L CB -0.301 41.788 42.059 0.049 0.000 1.286 455 L HN 0.263 nan 8.230 nan 0.000 0.481 456 E N 1.705 121.952 120.200 0.078 0.000 2.403 456 E HA 0.177 4.530 4.350 0.004 0.000 0.188 456 E C 1.759 178.441 176.600 0.136 0.000 1.056 456 E CA 0.537 57.017 56.400 0.134 0.000 0.892 456 E CB -0.431 29.303 29.700 0.057 0.000 1.049 456 E HN 0.546 nan 8.360 nan 0.000 0.465 457 A N 2.855 125.725 122.820 0.082 0.000 1.929 457 A HA -0.197 4.126 4.320 0.004 0.000 0.221 457 A C -0.200 177.416 177.584 0.052 0.000 1.211 457 A CA 1.902 53.973 52.037 0.056 0.000 0.657 457 A CB -1.625 17.397 19.000 0.037 0.000 0.827 457 A HN 0.374 nan 8.150 nan 0.000 0.462 458 P HA 0.034 nan 4.420 nan 0.000 0.257 458 P C 0.366 177.636 177.300 -0.049 0.000 1.281 458 P CA 0.367 63.459 63.100 -0.014 0.000 0.826 458 P CB -0.307 31.363 31.700 -0.050 0.000 1.237 459 H N 1.093 120.167 119.070 0.007 0.000 2.566 459 H HA 0.036 4.595 4.556 0.004 0.000 0.277 459 H C 0.548 175.879 175.328 0.005 0.000 1.046 459 H CA 0.785 56.837 56.048 0.006 0.000 1.172 459 H CB 0.180 29.946 29.762 0.007 0.000 1.319 459 H HN 0.410 nan 8.280 nan 0.000 0.621 460 Q N -0.011 119.826 119.800 0.060 0.000 2.285 460 Q HA 0.491 4.834 4.340 0.004 0.000 0.269 460 Q C -1.357 174.648 176.000 0.008 0.000 1.030 460 Q CA -0.952 54.873 55.803 0.036 0.000 0.788 460 Q CB 2.456 31.217 28.738 0.039 0.000 1.266 460 Q HN 0.023 nan 8.270 nan 0.000 0.438 461 M N 1.645 121.246 119.600 0.002 0.000 2.234 461 M HA 0.496 4.979 4.480 0.004 0.000 0.267 461 M C -1.306 174.994 176.300 -0.000 0.000 1.022 461 M CA 0.363 55.661 55.300 -0.003 0.000 0.993 461 M CB 2.724 35.316 32.600 -0.013 0.000 1.836 461 M HN 0.863 nan 8.290 nan 0.000 0.479 462 T N 0.000 114.555 114.554 0.002 0.000 3.816 462 T HA 0.000 4.353 4.350 0.004 0.000 0.228 462 T CA 0.000 62.101 62.100 0.002 0.000 1.349 462 T CB 0.000 68.871 68.868 0.004 0.000 0.612 462 T HN 0.000 nan 8.240 nan 0.000 0.658