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 2io6_1_A DATA FIRST_RESID 291 DATA SEQUENCE MKSRYTTEFH ELEKIGSXXX XSVFKCVKRL DGCIYAIKRS KKPXXXSVDE DATA SEQUENCE QNALREVYAH AVLGQHSHVV RYFSAWAEDD HMLIQNEYCN GGSLADAISE DATA SEQUENCE NYRIMSYFKE AELKDLLLQV GRGLRYIHSM SLVHMDIKPS NIFISXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXKVMFK IGDLGHVTRI SSPQVEEGDS RFLANEVLQE DATA SEQUENCE NYTHLPKADI FALALTVVCA AGAEPLPRNG DQWHEIRQGR LPRIPQVLSQ DATA SEQUENCE EFTELLKVMI HPDPERRPSA MALVKHSVL 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 291 M HA 0.000 nan 4.480 nan 0.000 0.227 291 M C 0.000 176.331 176.300 0.052 0.000 1.140 291 M CA 0.000 55.334 55.300 0.057 0.000 0.988 291 M CB 0.000 32.639 32.600 0.065 0.000 1.302 292 K N 1.719 122.152 120.400 0.055 0.000 3.898 292 K HA -0.045 4.275 4.320 -0.001 0.000 0.282 292 K C -0.784 175.863 176.600 0.079 0.000 1.014 292 K CA 0.809 57.127 56.287 0.051 0.000 0.848 292 K CB -2.443 30.071 32.500 0.024 0.000 1.469 292 K HN 0.717 nan 8.250 nan 0.000 0.446 293 S N 0.184 115.961 115.700 0.128 0.000 2.631 293 S HA -0.177 4.293 4.470 -0.001 0.000 0.311 293 S C 1.856 176.552 174.600 0.160 0.000 1.254 293 S CA 0.715 59.037 58.200 0.204 0.000 1.039 293 S CB 0.548 63.932 63.200 0.308 0.000 0.753 293 S HN 0.533 nan 8.310 nan 0.000 0.494 294 R N 1.908 122.504 120.500 0.161 0.000 2.103 294 R HA -0.228 4.112 4.340 -0.001 0.000 0.242 294 R C 2.010 178.423 176.300 0.189 0.000 1.142 294 R CA 2.116 58.230 56.100 0.023 0.000 0.960 294 R CB -0.525 29.610 30.300 -0.275 0.000 0.858 294 R HN 0.824 nan 8.270 nan 0.000 0.439 295 Y N 1.294 121.810 120.300 0.360 0.000 2.070 295 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 295 Y C 2.268 178.351 175.900 0.305 0.000 1.148 295 Y CA 2.484 60.875 58.100 0.485 0.000 1.125 295 Y CB -0.721 37.972 38.460 0.388 0.000 0.975 295 Y HN 0.076 nan 8.280 nan 0.000 0.492 296 T N -1.248 113.376 114.554 0.117 0.000 2.684 296 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 296 T C 1.926 176.600 174.700 -0.044 0.000 1.036 296 T CA 2.201 64.287 62.100 -0.024 0.000 1.148 296 T CB -0.804 68.100 68.868 0.059 0.000 0.863 296 T HN 0.530 nan 8.240 nan 0.000 0.436 297 T N 0.828 115.369 114.554 -0.022 0.000 2.985 297 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 297 T C 1.672 176.278 174.700 -0.156 0.000 1.076 297 T CA 0.736 62.792 62.100 -0.073 0.000 1.135 297 T CB -0.084 68.749 68.868 -0.059 0.000 0.890 297 T HN 0.192 nan 8.240 nan 0.000 0.480 298 E N -0.410 119.655 120.200 -0.226 0.000 2.431 298 E HA 0.242 4.591 4.350 -0.001 0.000 0.200 298 E C -0.470 175.695 176.600 -0.725 0.000 0.995 298 E CA 0.190 56.282 56.400 -0.514 0.000 0.915 298 E CB 0.418 29.685 29.700 -0.721 0.000 0.930 298 E HN 0.533 nan 8.360 nan 0.000 0.496 299 F N -0.170 119.687 119.950 -0.156 0.000 2.563 299 F HA 0.309 4.836 4.527 -0.001 0.000 0.316 299 F C 0.141 175.850 175.800 -0.151 0.000 1.076 299 F CA -1.263 56.642 58.000 -0.158 0.000 0.921 299 F CB 1.410 40.268 39.000 -0.237 0.000 1.209 299 F HN -0.179 nan 8.300 nan 0.000 0.462 300 H N 1.713 120.785 119.070 0.004 0.000 2.519 300 H HA 0.245 4.801 4.556 -0.001 0.000 0.316 300 H C -0.613 174.686 175.328 -0.048 0.000 1.065 300 H CA -0.686 55.330 56.048 -0.054 0.000 1.264 300 H CB 1.032 30.767 29.762 -0.044 0.000 1.413 300 H HN 0.672 nan 8.280 nan 0.000 0.465 301 E N 4.814 124.760 120.200 -0.423 0.000 2.316 301 E HA 0.104 4.454 4.350 -0.001 0.000 0.275 301 E C 0.059 176.356 176.600 -0.506 0.000 1.029 301 E CA -0.155 56.028 56.400 -0.363 0.000 0.871 301 E CB 0.727 30.264 29.700 -0.273 0.000 1.022 301 E HN 0.811 nan 8.360 nan 0.000 0.418 302 L N 3.564 124.620 121.223 -0.278 0.000 2.262 302 L HA 0.200 4.539 4.340 -0.001 0.000 0.197 302 L C 0.414 177.242 176.870 -0.069 0.000 1.073 302 L CA 0.351 55.064 54.840 -0.213 0.000 0.800 302 L CB 0.065 42.023 42.059 -0.169 0.000 0.987 302 L HN 0.617 nan 8.230 nan 0.000 0.470 303 E N -0.708 119.499 120.200 0.012 0.000 2.390 303 E HA 0.263 4.613 4.350 -0.001 0.000 0.280 303 E C -1.319 175.380 176.600 0.165 0.000 0.992 303 E CA -0.892 55.556 56.400 0.079 0.000 0.790 303 E CB 1.889 31.612 29.700 0.038 0.000 1.248 303 E HN -0.132 nan 8.360 nan 0.000 0.447 304 K N 2.066 122.562 120.400 0.159 0.000 2.298 304 K HA 0.242 4.562 4.320 -0.001 0.000 0.280 304 K C 0.597 177.163 176.600 -0.057 0.000 1.032 304 K CA -0.124 56.145 56.287 -0.030 0.000 0.958 304 K CB 0.513 32.969 32.500 -0.073 0.000 0.978 304 K HN 0.708 nan 8.250 nan 0.000 0.472 305 I N -0.255 120.248 120.570 -0.111 0.000 4.327 305 I HA 0.399 4.569 4.170 -0.001 0.000 0.331 305 I C 0.434 176.536 176.117 -0.026 0.000 1.348 305 I CA -0.553 60.740 61.300 -0.011 0.000 1.152 305 I CB 1.157 39.205 38.000 0.080 0.000 1.151 305 I HN 0.530 nan 8.210 nan 0.000 0.410 306 G N 0.240 108.970 108.800 -0.117 0.000 2.673 306 G HA2 0.640 4.599 3.960 -0.001 0.000 0.292 306 G HA3 0.640 4.599 3.960 -0.001 0.000 0.292 306 G C -1.564 173.242 174.900 -0.157 0.000 1.450 306 G CA -0.253 44.798 45.100 -0.082 0.000 0.837 306 G HN 0.055 nan 8.290 nan 0.000 0.505 313 V N 2.623 122.187 119.914 -0.585 0.000 2.604 313 V HA 0.740 4.860 4.120 -0.001 0.000 0.305 313 V C -1.340 174.350 176.094 -0.674 0.000 1.043 313 V CA -0.543 61.507 62.300 -0.418 0.000 0.888 313 V CB 1.285 33.010 31.823 -0.164 0.000 0.995 313 V HN 0.785 nan 8.190 nan 0.000 0.429 314 F N 1.792 121.737 119.950 -0.008 0.000 2.563 314 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 314 F C 0.098 175.885 175.800 -0.022 0.000 1.076 314 F CA -0.922 57.078 58.000 0.000 0.000 0.921 314 F CB 1.933 40.956 39.000 0.038 0.000 1.209 314 F HN 0.314 nan 8.300 nan 0.000 0.462 315 K N 2.092 122.552 120.400 0.100 0.000 2.258 315 K HA 0.647 4.967 4.320 -0.001 0.000 0.284 315 K C -1.656 174.898 176.600 -0.077 0.000 1.051 315 K CA -0.108 56.114 56.287 -0.109 0.000 0.923 315 K CB 0.561 32.900 32.500 -0.268 0.000 1.046 315 K HN 0.782 nan 8.250 nan 0.000 0.474 316 C N 3.551 122.798 119.300 -0.089 0.000 2.686 316 C HA 0.379 4.839 4.460 -0.001 0.000 0.318 316 C C -0.658 174.358 174.990 0.044 0.000 1.160 316 C CA -1.052 57.951 59.018 -0.026 0.000 1.396 316 C CB 1.450 29.184 27.740 -0.009 0.000 1.924 316 C HN 0.577 nan 8.230 nan 0.000 0.471 317 V N 2.945 122.902 119.914 0.072 0.000 2.439 317 V HA 0.350 4.470 4.120 -0.001 0.000 0.282 317 V C 0.221 176.471 176.094 0.260 0.000 1.039 317 V CA -0.397 61.968 62.300 0.109 0.000 0.913 317 V CB 1.473 33.331 31.823 0.057 0.000 0.983 317 V HN 0.816 nan 8.190 nan 0.000 0.460 318 K N 4.440 125.014 120.400 0.290 0.000 2.276 318 K HA 0.323 4.642 4.320 -0.001 0.000 0.285 318 K C 1.104 177.667 176.600 -0.062 0.000 1.062 318 K CA -0.367 55.972 56.287 0.086 0.000 0.918 318 K CB 0.625 33.235 32.500 0.183 0.000 1.055 318 K HN 0.543 nan 8.250 nan 0.000 0.477 319 R N 2.548 122.946 120.500 -0.171 0.000 2.096 319 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 319 R C 1.864 178.099 176.300 -0.108 0.000 1.127 319 R CA 1.124 57.154 56.100 -0.116 0.000 0.968 319 R CB -0.312 29.904 30.300 -0.140 0.000 0.861 319 R HN 0.574 nan 8.270 nan 0.000 0.440 320 L N 1.623 122.760 121.223 -0.143 0.000 2.044 320 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 320 L C 1.525 178.356 176.870 -0.065 0.000 1.075 320 L CA 2.038 56.814 54.840 -0.108 0.000 0.747 320 L CB -0.338 41.642 42.059 -0.132 0.000 0.903 320 L HN 0.180 nan 8.230 nan 0.000 0.435 321 D N -1.776 118.597 120.400 -0.045 0.000 2.367 321 D HA 0.151 4.791 4.640 -0.001 0.000 0.207 321 D C 1.624 177.919 176.300 -0.008 0.000 1.034 321 D CA 0.731 54.726 54.000 -0.008 0.000 0.861 321 D CB -0.084 40.734 40.800 0.030 0.000 0.943 321 D HN 0.411 nan 8.370 nan 0.000 0.515 322 G N -0.549 108.242 108.800 -0.015 0.000 2.179 322 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 322 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 322 G C 0.352 175.218 174.900 -0.056 0.000 0.977 322 G CA 0.325 45.408 45.100 -0.028 0.000 0.641 322 G HN 0.503 nan 8.290 nan 0.000 0.533 323 C N 0.789 120.039 119.300 -0.084 0.000 2.335 323 C HA 0.763 5.223 4.460 -0.001 0.000 0.363 323 C C 1.020 175.775 174.990 -0.392 0.000 1.198 323 C CA -0.905 57.949 59.018 -0.272 0.000 2.279 323 C CB 0.851 28.324 27.740 -0.445 0.000 2.334 323 C HN 0.398 nan 8.230 nan 0.000 0.559 324 I N 1.322 121.594 120.570 -0.496 0.000 2.385 324 I HA 0.420 4.590 4.170 -0.001 0.000 0.294 324 I C -0.794 174.921 176.117 -0.670 0.000 0.988 324 I CA -0.116 60.926 61.300 -0.429 0.000 1.265 324 I CB 0.674 38.486 38.000 -0.313 0.000 1.388 324 I HN 0.629 nan 8.210 nan 0.000 0.480 325 Y N 2.770 123.024 120.300 -0.077 0.000 2.581 325 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 325 Y C 0.092 175.984 175.900 -0.014 0.000 1.036 325 Y CA -1.030 57.044 58.100 -0.043 0.000 1.042 325 Y CB 2.050 40.450 38.460 -0.101 0.000 1.289 325 Y HN 0.580 nan 8.280 nan 0.000 0.471 326 A N 2.739 125.700 122.820 0.235 0.000 2.292 326 A HA 0.782 5.102 4.320 -0.001 0.000 0.319 326 A C -1.033 176.598 177.584 0.079 0.000 1.206 326 A CA -0.495 51.633 52.037 0.153 0.000 0.835 326 A CB 0.088 19.178 19.000 0.150 0.000 1.164 326 A HN 0.665 nan 8.150 nan 0.000 0.505 327 I N 2.739 123.345 120.570 0.061 0.000 2.418 327 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 327 I C 0.033 176.161 176.117 0.018 0.000 1.008 327 I CA -0.596 60.708 61.300 0.006 0.000 1.104 327 I CB 1.813 39.818 38.000 0.008 0.000 1.264 327 I HN 0.580 nan 8.210 nan 0.000 0.438 328 K N 7.225 127.585 120.400 -0.067 0.000 2.183 328 K HA 0.435 4.754 4.320 -0.001 0.000 0.274 328 K C -0.743 175.766 176.600 -0.153 0.000 1.009 328 K CA -0.581 55.654 56.287 -0.085 0.000 0.888 328 K CB 1.471 33.927 32.500 -0.073 0.000 1.078 328 K HN 0.598 nan 8.250 nan 0.000 0.459 329 R N 2.366 122.792 120.500 -0.124 0.000 2.337 329 R HA 0.203 4.543 4.340 -0.001 0.000 0.319 329 R C -0.987 175.236 176.300 -0.128 0.000 0.954 329 R CA -0.275 55.699 56.100 -0.211 0.000 0.840 329 R CB 0.940 31.078 30.300 -0.269 0.000 1.164 329 R HN 0.777 nan 8.270 nan 0.000 0.472 330 S N 1.687 117.333 115.700 -0.089 0.000 2.600 330 S HA 0.626 5.095 4.470 -0.001 0.000 0.300 330 S C -0.478 174.177 174.600 0.093 0.000 1.087 330 S CA -0.970 57.223 58.200 -0.012 0.000 0.965 330 S CB 1.645 64.822 63.200 -0.037 0.000 1.089 330 S HN 0.630 nan 8.310 nan 0.000 0.496 331 K N 1.329 121.792 120.400 0.106 0.000 2.416 331 K HA 0.318 4.638 4.320 -0.001 0.000 0.283 331 K C 0.026 176.620 176.600 -0.011 0.000 1.037 331 K CA -0.324 56.013 56.287 0.083 0.000 0.995 331 K CB -0.259 32.261 32.500 0.034 0.000 0.938 331 K HN 0.805 nan 8.250 nan 0.000 0.475 332 K N 3.881 124.245 120.400 -0.060 0.000 2.383 332 K HA 0.163 4.483 4.320 -0.001 0.000 0.286 332 K C -2.025 174.539 176.600 -0.060 0.000 1.051 332 K CA -1.172 55.077 56.287 -0.064 0.000 0.974 332 K CB 0.326 32.781 32.500 -0.075 0.000 0.968 332 K HN 0.539 nan 8.250 nan 0.000 0.475 338 V N 1.589 121.490 119.914 -0.023 0.000 2.469 338 V HA -0.181 3.939 4.120 -0.001 0.000 0.251 338 V C 1.866 177.935 176.094 -0.043 0.000 1.064 338 V CA 2.523 64.805 62.300 -0.029 0.000 1.066 338 V CB -0.772 31.036 31.823 -0.025 0.000 0.667 338 V HN 0.934 nan 8.190 nan 0.000 0.461 339 D N -0.869 119.506 120.400 -0.043 0.000 2.224 339 D HA -0.167 4.473 4.640 -0.001 0.000 0.205 339 D C 1.983 178.245 176.300 -0.063 0.000 0.965 339 D CA 0.861 54.829 54.000 -0.054 0.000 0.852 339 D CB 0.011 40.784 40.800 -0.045 0.000 0.947 339 D HN 0.577 nan 8.370 nan 0.000 0.494 340 E N 1.093 121.260 120.200 -0.055 0.000 2.112 340 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 340 E C 1.894 178.445 176.600 -0.080 0.000 0.979 340 E CA 0.359 56.721 56.400 -0.064 0.000 0.814 340 E CB 0.215 29.887 29.700 -0.045 0.000 0.762 340 E HN 0.260 nan 8.360 nan 0.000 0.460 341 Q N 0.349 120.112 119.800 -0.061 0.000 2.096 341 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 341 Q C 1.980 177.923 176.000 -0.096 0.000 0.982 341 Q CA 1.705 57.472 55.803 -0.059 0.000 0.850 341 Q CB -0.246 28.474 28.738 -0.030 0.000 0.901 341 Q HN 0.190 nan 8.270 nan 0.000 0.422 342 N N 0.272 118.914 118.700 -0.098 0.000 2.142 342 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 342 N C 1.565 176.988 175.510 -0.145 0.000 1.023 342 N CA 1.307 54.284 53.050 -0.121 0.000 0.852 342 N CB -0.086 38.327 38.487 -0.123 0.000 0.998 342 N HN 0.261 nan 8.380 nan 0.000 0.424 343 A N 0.079 122.816 122.820 -0.138 0.000 1.969 343 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 343 A C 2.131 179.592 177.584 -0.205 0.000 1.169 343 A CA 0.811 52.762 52.037 -0.144 0.000 0.635 343 A CB -0.568 18.363 19.000 -0.116 0.000 0.810 343 A HN 0.339 nan 8.150 nan 0.000 0.445 344 L N -1.291 119.765 121.223 -0.278 0.000 2.179 344 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 344 L C 2.727 179.178 176.870 -0.698 0.000 1.096 344 L CA 0.746 55.261 54.840 -0.542 0.000 0.779 344 L CB -0.406 41.286 42.059 -0.611 0.000 0.922 344 L HN 0.319 nan 8.230 nan 0.000 0.443 345 R N 0.182 120.464 120.500 -0.364 0.000 2.117 345 R HA -0.255 4.085 4.340 -0.001 0.000 0.243 345 R C 2.175 178.372 176.300 -0.171 0.000 1.143 345 R CA 1.868 57.858 56.100 -0.183 0.000 0.968 345 R CB -0.298 29.944 30.300 -0.096 0.000 0.863 345 R HN 0.430 nan 8.270 nan 0.000 0.444 346 E N 0.429 120.523 120.200 -0.177 0.000 2.058 346 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 346 E C 1.839 178.384 176.600 -0.092 0.000 0.997 346 E CA 1.594 57.925 56.400 -0.116 0.000 0.801 346 E CB 0.097 29.756 29.700 -0.067 0.000 0.746 346 E HN 0.100 nan 8.360 nan 0.000 0.450 347 V N 0.369 120.179 119.914 -0.173 0.000 2.307 347 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 347 V C 2.064 178.082 176.094 -0.126 0.000 1.045 347 V CA 2.030 64.225 62.300 -0.175 0.000 1.024 347 V CB -0.818 30.888 31.823 -0.195 0.000 0.651 347 V HN 0.411 nan 8.190 nan 0.000 0.449 348 Y N 0.408 120.645 120.300 -0.105 0.000 2.145 348 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 348 Y C 2.665 178.489 175.900 -0.126 0.000 1.145 348 Y CA 0.743 58.782 58.100 -0.103 0.000 1.148 348 Y CB -0.591 37.828 38.460 -0.068 0.000 0.981 348 Y HN 0.246 nan 8.280 nan 0.000 0.507 349 A N 0.171 122.993 122.820 0.003 0.000 1.892 349 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 349 A C 1.887 179.391 177.584 -0.133 0.000 1.188 349 A CA 2.104 54.086 52.037 -0.091 0.000 0.631 349 A CB -1.074 17.832 19.000 -0.156 0.000 0.822 349 A HN 0.499 nan 8.150 nan 0.000 0.447 350 H N -0.791 118.167 119.070 -0.187 0.000 2.389 350 H HA 0.012 4.567 4.556 -0.001 0.000 0.299 350 H C 2.453 177.580 175.328 -0.335 0.000 1.081 350 H CA 1.385 57.281 56.048 -0.253 0.000 1.345 350 H CB -0.326 29.182 29.762 -0.424 0.000 1.393 350 H HN 0.519 nan 8.280 nan 0.000 0.520 351 A N 0.741 123.374 122.820 -0.313 0.000 2.121 351 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 351 A C 2.463 180.053 177.584 0.011 0.000 1.154 351 A CA 1.437 53.367 52.037 -0.178 0.000 0.679 351 A CB -0.426 18.505 19.000 -0.114 0.000 0.795 351 A HN 0.328 nan 8.150 nan 0.000 0.458 352 V N -4.041 115.874 119.914 0.002 0.000 3.565 352 V HA 0.333 4.453 4.120 -0.001 0.000 0.260 352 V C 1.009 177.138 176.094 0.058 0.000 1.231 352 V CA 0.487 62.800 62.300 0.021 0.000 1.100 352 V CB -0.312 31.497 31.823 -0.025 0.000 0.807 352 V HN 0.286 nan 8.190 nan 0.000 0.454 353 L N 1.858 123.131 121.223 0.083 0.000 3.036 353 L HA 0.561 4.901 4.340 -0.001 0.000 0.237 353 L C 1.612 178.683 176.870 0.336 0.000 1.319 353 L CA 0.470 55.441 54.840 0.219 0.000 1.112 353 L CB 0.136 42.253 42.059 0.095 0.000 1.480 353 L HN 0.385 nan 8.230 nan 0.000 0.506 354 G N -0.516 108.456 108.800 0.286 0.000 3.126 354 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.224 354 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.224 354 G C 1.027 176.009 174.900 0.138 0.000 1.142 354 G CA -0.068 45.158 45.100 0.211 0.000 0.759 354 G HN 0.532 nan 8.290 nan 0.000 0.550 355 Q N -0.445 119.456 119.800 0.168 0.000 2.219 355 Q HA 0.161 4.501 4.340 -0.001 0.000 0.209 355 Q C -0.484 175.434 176.000 -0.137 0.000 0.854 355 Q CA -0.317 55.510 55.803 0.039 0.000 0.960 355 Q CB 0.229 29.030 28.738 0.104 0.000 1.116 355 Q HN 0.404 nan 8.270 nan 0.000 0.500 356 H N 0.586 119.466 119.070 -0.317 0.000 2.466 356 H HA 0.268 4.823 4.556 -0.001 0.000 0.338 356 H C 0.189 175.364 175.328 -0.256 0.000 1.091 356 H CA -0.245 55.514 56.048 -0.482 0.000 1.207 356 H CB 2.144 31.360 29.762 -0.912 0.000 1.466 356 H HN 0.085 nan 8.280 nan 0.000 0.493 357 S N 2.564 117.898 115.700 -0.610 0.000 2.402 357 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 357 S C 0.972 175.281 174.600 -0.486 0.000 1.030 357 S CA 1.083 58.955 58.200 -0.546 0.000 1.003 357 S CB -0.111 62.646 63.200 -0.738 0.000 0.813 357 S HN 0.673 nan 8.310 nan 0.000 0.477 358 H N -0.378 118.846 119.070 0.257 0.000 2.505 358 H HA 0.454 5.009 4.556 -0.001 0.000 0.286 358 H C -0.482 175.005 175.328 0.265 0.000 1.072 358 H CA 0.013 56.232 56.048 0.286 0.000 1.141 358 H CB 0.089 30.024 29.762 0.288 0.000 1.550 358 H HN 0.145 nan 8.280 nan 0.000 0.547 359 V N 1.405 121.498 119.914 0.299 0.000 2.656 359 V HA 0.144 4.263 4.120 -0.001 0.000 0.307 359 V C 0.433 176.670 176.094 0.238 0.000 1.051 359 V CA -0.977 61.484 62.300 0.269 0.000 0.893 359 V CB 2.986 34.983 31.823 0.290 0.000 0.999 359 V HN -0.092 nan 8.190 nan 0.000 0.426 360 V N 5.781 125.854 119.914 0.265 0.000 2.599 360 V HA 0.140 4.259 4.120 -0.001 0.000 0.300 360 V C 0.747 177.008 176.094 0.277 0.000 1.034 360 V CA -0.184 62.261 62.300 0.241 0.000 1.115 360 V CB 0.371 32.328 31.823 0.223 0.000 0.934 360 V HN 0.719 nan 8.190 nan 0.000 0.485 361 R N 3.585 124.210 120.500 0.209 0.000 2.539 361 R HA 0.235 4.574 4.340 -0.001 0.000 0.275 361 R C -0.507 175.866 176.300 0.122 0.000 1.077 361 R CA -0.293 55.889 56.100 0.137 0.000 1.097 361 R CB 0.455 30.761 30.300 0.009 0.000 1.018 361 R HN 0.719 nan 8.270 nan 0.000 0.483 362 Y N 1.198 121.422 120.300 -0.126 0.000 2.387 362 Y HA 0.279 4.828 4.550 -0.001 0.000 0.336 362 Y C -0.179 175.514 175.900 -0.346 0.000 1.067 362 Y CA -0.571 57.417 58.100 -0.186 0.000 1.114 362 Y CB 0.830 39.205 38.460 -0.143 0.000 1.208 362 Y HN 0.483 nan 8.280 nan 0.000 0.458 363 F N 1.715 121.269 119.950 -0.661 0.000 2.532 363 F HA 0.352 4.879 4.527 -0.001 0.000 0.278 363 F C 0.943 176.257 175.800 -0.809 0.000 0.975 363 F CA 0.607 58.263 58.000 -0.572 0.000 1.292 363 F CB 0.263 39.050 39.000 -0.355 0.000 1.112 363 F HN 0.496 nan 8.300 nan 0.000 0.703 364 S N -1.251 114.105 115.700 -0.572 0.000 2.643 364 S HA 0.831 5.300 4.470 -0.001 0.000 0.270 364 S C -1.921 172.768 174.600 0.147 0.000 1.166 364 S CA -0.122 57.945 58.200 -0.221 0.000 0.815 364 S CB 1.263 64.524 63.200 0.103 0.000 1.139 364 S HN 0.351 nan 8.310 nan 0.000 0.472 365 A N 0.937 124.015 122.820 0.430 0.000 2.566 365 A HA 0.817 5.137 4.320 -0.001 0.000 0.297 365 A C -1.645 176.237 177.584 0.498 0.000 1.059 365 A CA -0.420 51.837 52.037 0.367 0.000 0.691 365 A CB 0.592 19.798 19.000 0.344 0.000 1.282 365 A HN 1.640 nan 8.150 nan 0.000 0.401 366 W N -0.216 121.137 121.300 0.088 0.000 2.937 366 W HA 0.799 5.458 4.660 -0.001 0.000 0.360 366 W C -0.785 175.771 176.519 0.062 0.000 1.215 366 W CA -0.371 57.021 57.345 0.078 0.000 1.183 366 W CB 0.884 30.395 29.460 0.084 0.000 1.458 366 W HN 1.524 nan 8.180 nan 0.000 0.574 367 A N 1.600 124.530 122.820 0.184 0.000 2.414 367 A HA 0.852 5.171 4.320 -0.001 0.000 0.306 367 A C -1.066 176.629 177.584 0.185 0.000 1.054 367 A CA -0.674 51.395 52.037 0.054 0.000 0.724 367 A CB 1.727 20.755 19.000 0.047 0.000 1.267 367 A HN 0.842 nan 8.150 nan 0.000 0.418 368 E N 1.997 122.275 120.200 0.131 0.000 2.378 368 E HA 0.552 4.902 4.350 -0.001 0.000 0.283 368 E C -0.887 175.782 176.600 0.114 0.000 0.979 368 E CA -0.510 55.991 56.400 0.170 0.000 0.795 368 E CB 1.115 30.987 29.700 0.286 0.000 1.221 368 E HN 0.544 nan 8.360 nan 0.000 0.428 369 D N 0.846 121.291 120.400 0.074 0.000 4.074 369 D HA -0.256 4.384 4.640 -0.001 0.000 0.156 369 D C -0.434 175.811 176.300 -0.093 0.000 0.970 369 D CA 1.960 55.968 54.000 0.013 0.000 1.056 369 D CB -0.728 40.118 40.800 0.076 0.000 0.578 369 D HN 0.747 nan 8.370 nan 0.000 0.621 370 D N 0.020 120.251 120.400 -0.282 0.000 2.738 370 D HA 0.237 4.876 4.640 -0.001 0.000 0.246 370 D C -0.878 175.074 176.300 -0.581 0.000 1.270 370 D CA 0.059 53.832 54.000 -0.379 0.000 0.833 370 D CB -0.044 40.524 40.800 -0.387 0.000 1.040 370 D HN 0.388 nan 8.370 nan 0.000 0.487 371 H N -0.425 118.615 119.070 -0.050 0.000 2.690 371 H HA 0.428 4.983 4.556 -0.001 0.000 0.368 371 H C -0.837 174.406 175.328 -0.141 0.000 1.150 371 H CA -1.028 54.961 56.048 -0.098 0.000 1.174 371 H CB 1.929 31.618 29.762 -0.122 0.000 1.684 371 H HN 0.066 nan 8.280 nan 0.000 0.538 372 M N 3.050 122.626 119.600 -0.039 0.000 2.336 372 M HA 0.458 4.938 4.480 -0.001 0.000 0.342 372 M C -1.802 174.318 176.300 -0.299 0.000 1.128 372 M CA -0.797 54.406 55.300 -0.162 0.000 1.016 372 M CB 0.873 33.404 32.600 -0.115 0.000 1.665 372 M HN 0.429 nan 8.290 nan 0.000 0.445 373 L N 5.530 126.431 121.223 -0.536 0.000 2.386 373 L HA 0.659 4.998 4.340 -0.001 0.000 0.271 373 L C -1.078 175.440 176.870 -0.587 0.000 0.993 373 L CA -0.250 54.141 54.840 -0.748 0.000 0.819 373 L CB 2.112 43.284 42.059 -1.479 0.000 1.294 373 L HN 0.682 nan 8.230 nan 0.000 0.414 374 I N 2.312 122.673 120.570 -0.348 0.000 2.466 374 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 374 I C -1.001 175.059 176.117 -0.095 0.000 1.026 374 I CA -0.277 60.941 61.300 -0.137 0.000 1.078 374 I CB 1.682 39.673 38.000 -0.016 0.000 1.249 374 I HN 0.707 nan 8.210 nan 0.000 0.429 375 Q N 6.693 126.491 119.800 -0.004 0.000 2.372 375 Q HA 0.394 4.733 4.340 -0.001 0.000 0.259 375 Q C -1.520 174.524 176.000 0.074 0.000 0.993 375 Q CA -0.618 55.185 55.803 -0.000 0.000 0.854 375 Q CB 1.012 29.759 28.738 0.015 0.000 1.231 375 Q HN 0.642 nan 8.270 nan 0.000 0.462 376 N N 2.467 121.251 118.700 0.139 0.000 2.404 376 N HA 0.169 4.909 4.740 -0.001 0.000 0.297 376 N C -1.106 174.664 175.510 0.434 0.000 1.163 376 N CA -0.636 52.565 53.050 0.252 0.000 0.864 376 N CB 1.316 39.839 38.487 0.059 0.000 1.247 376 N HN 0.615 nan 8.380 nan 0.000 0.510 377 E N 0.534 121.078 120.200 0.572 0.000 2.900 377 E HA -0.223 4.126 4.350 -0.001 0.000 0.259 377 E C -0.897 175.835 176.600 0.220 0.000 0.918 377 E CA 0.651 57.304 56.400 0.422 0.000 0.960 377 E CB 0.197 30.084 29.700 0.312 0.000 0.908 377 E HN 0.330 nan 8.360 nan 0.000 0.511 378 Y N 4.678 124.995 120.300 0.029 0.000 2.336 378 Y HA 0.229 4.779 4.550 -0.001 0.000 0.335 378 Y C -0.664 175.231 175.900 -0.009 0.000 1.046 378 Y CA -0.929 57.156 58.100 -0.026 0.000 1.198 378 Y CB 0.706 39.126 38.460 -0.067 0.000 1.182 378 Y HN 0.436 nan 8.280 nan 0.000 0.502 379 C N 7.973 126.870 119.300 -0.672 0.000 2.264 379 C HA 0.160 4.620 4.460 -0.001 0.000 0.322 379 C C 1.212 175.766 174.990 -0.726 0.000 1.210 379 C CA -1.040 57.704 59.018 -0.458 0.000 1.539 379 C CB -0.743 26.916 27.740 -0.135 0.000 2.167 379 C HN 0.934 nan 8.230 nan 0.000 0.463 380 N N 1.649 120.013 118.700 -0.561 0.000 2.521 380 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 380 N C 1.253 176.688 175.510 -0.125 0.000 1.146 380 N CA 0.911 53.734 53.050 -0.379 0.000 0.893 380 N CB 0.013 38.486 38.487 -0.024 0.000 0.975 380 N HN 0.780 nan 8.380 nan 0.000 0.451 381 G N -1.093 107.651 108.800 -0.094 0.000 3.088 381 G HA2 0.456 4.415 3.960 -0.001 0.000 0.217 381 G HA3 0.456 4.415 3.960 -0.001 0.000 0.217 381 G C 0.712 175.635 174.900 0.039 0.000 1.159 381 G CA 0.100 45.194 45.100 -0.010 0.000 0.760 381 G HN 0.673 nan 8.290 nan 0.000 0.550 382 G N 0.068 108.891 108.800 0.039 0.000 2.741 382 G HA2 0.059 4.018 3.960 -0.001 0.000 0.222 382 G HA3 0.059 4.018 3.960 -0.001 0.000 0.222 382 G C 0.308 175.303 174.900 0.158 0.000 1.364 382 G CA 0.026 45.196 45.100 0.116 0.000 0.866 382 G HN 1.443 nan 8.290 nan 0.000 0.555 383 S N -1.064 114.691 115.700 0.091 0.000 2.652 383 S HA 0.567 5.037 4.470 -0.001 0.000 0.270 383 S C 1.439 176.019 174.600 -0.032 0.000 1.243 383 S CA 0.247 58.379 58.200 -0.115 0.000 0.999 383 S CB 1.730 64.782 63.200 -0.247 0.000 0.973 383 S HN 1.956 nan 8.310 nan 0.000 0.544 384 L N 1.615 122.790 121.223 -0.080 0.000 2.131 384 L HA 0.115 4.455 4.340 -0.001 0.000 0.210 384 L C 2.473 179.348 176.870 0.009 0.000 1.092 384 L CA 2.168 57.014 54.840 0.011 0.000 0.759 384 L CB -1.367 40.634 42.059 -0.097 0.000 0.903 384 L HN 0.931 nan 8.230 nan 0.000 0.435 385 A N -0.662 122.121 122.820 -0.062 0.000 1.902 385 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 385 A C 1.992 179.598 177.584 0.036 0.000 1.181 385 A CA 1.897 53.922 52.037 -0.020 0.000 0.623 385 A CB -0.756 18.215 19.000 -0.049 0.000 0.818 385 A HN 0.531 nan 8.150 nan 0.000 0.443 386 D N 0.121 120.545 120.400 0.040 0.000 2.097 386 D HA -0.054 4.585 4.640 -0.001 0.000 0.195 386 D C 2.285 178.644 176.300 0.098 0.000 0.989 386 D CA 1.515 55.554 54.000 0.065 0.000 0.827 386 D CB -0.542 40.296 40.800 0.063 0.000 0.966 386 D HN 0.411 nan 8.370 nan 0.000 0.456 387 A N 0.925 123.826 122.820 0.136 0.000 1.917 387 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 387 A C 2.388 180.100 177.584 0.213 0.000 1.182 387 A CA 1.104 53.250 52.037 0.183 0.000 0.633 387 A CB -0.764 18.431 19.000 0.324 0.000 0.819 387 A HN 0.216 nan 8.150 nan 0.000 0.448 388 I N -0.500 120.222 120.570 0.253 0.000 2.353 388 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 388 I C 2.880 179.132 176.117 0.224 0.000 1.119 388 I CA 1.408 62.878 61.300 0.282 0.000 1.417 388 I CB -0.185 37.942 38.000 0.212 0.000 1.078 388 I HN 0.501 nan 8.210 nan 0.000 0.421 389 S N 0.515 116.305 115.700 0.149 0.000 2.368 389 S HA -0.268 4.202 4.470 -0.001 0.000 0.224 389 S C 1.991 176.691 174.600 0.166 0.000 1.029 389 S CA 1.775 60.053 58.200 0.131 0.000 0.988 389 S CB -0.255 62.985 63.200 0.066 0.000 0.838 389 S HN 0.490 nan 8.310 nan 0.000 0.462 390 E N 0.879 121.154 120.200 0.124 0.000 2.031 390 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 390 E C 1.879 178.530 176.600 0.086 0.000 0.994 390 E CA 1.526 57.980 56.400 0.090 0.000 0.800 390 E CB -0.255 29.476 29.700 0.052 0.000 0.752 390 E HN 0.522 nan 8.360 nan 0.000 0.447 391 N N -0.194 118.562 118.700 0.093 0.000 2.137 391 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 391 N C 1.521 177.120 175.510 0.148 0.000 1.017 391 N CA 1.132 54.217 53.050 0.058 0.000 0.859 391 N CB -0.557 37.997 38.487 0.112 0.000 1.002 391 N HN 0.323 nan 8.380 nan 0.000 0.428 392 Y N 1.720 122.120 120.300 0.167 0.000 2.145 392 Y HA -0.108 4.441 4.550 -0.001 0.000 0.286 392 Y C 2.618 178.593 175.900 0.126 0.000 1.145 392 Y CA 1.571 59.805 58.100 0.223 0.000 1.148 392 Y CB -0.125 38.425 38.460 0.150 0.000 0.981 392 Y HN -0.054 nan 8.280 nan 0.000 0.507 393 R N 0.699 121.313 120.500 0.191 0.000 2.081 393 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 393 R C 2.050 178.338 176.300 -0.020 0.000 1.131 393 R CA 2.111 58.262 56.100 0.086 0.000 0.960 393 R CB -0.587 29.770 30.300 0.095 0.000 0.856 393 R HN 0.649 nan 8.270 nan 0.000 0.436 394 I N -2.796 117.741 120.570 -0.054 0.000 3.793 394 I HA 0.153 4.322 4.170 -0.001 0.000 0.315 394 I C 0.246 176.246 176.117 -0.195 0.000 1.275 394 I CA 0.121 61.358 61.300 -0.106 0.000 1.214 394 I CB 0.059 38.000 38.000 -0.099 0.000 1.018 394 I HN 0.077 nan 8.210 nan 0.000 0.439 395 M N 1.311 120.752 119.600 -0.265 0.000 2.576 395 M HA -0.193 4.286 4.480 -0.001 0.000 0.200 395 M C 0.186 175.996 176.300 -0.818 0.000 0.487 395 M CA 0.754 55.782 55.300 -0.452 0.000 0.553 395 M CB -1.725 30.750 32.600 -0.209 0.000 2.042 395 M HN 0.561 nan 8.290 nan 0.000 0.758 396 S N -0.196 115.019 115.700 -0.809 0.000 2.659 396 S HA 0.715 5.184 4.470 -0.001 0.000 0.312 396 S C -0.671 173.526 174.600 -0.670 0.000 1.114 396 S CA -0.627 57.149 58.200 -0.708 0.000 1.063 396 S CB 0.903 63.897 63.200 -0.342 0.000 0.996 396 S HN 0.285 nan 8.310 nan 0.000 0.478 397 Y N 2.289 122.570 120.300 -0.032 0.000 2.593 397 Y HA 0.579 5.128 4.550 -0.001 0.000 0.330 397 Y C 0.092 175.977 175.900 -0.025 0.000 1.223 397 Y CA -1.414 56.695 58.100 0.015 0.000 1.350 397 Y CB 0.451 38.967 38.460 0.093 0.000 1.499 397 Y HN 0.497 nan 8.280 nan 0.000 0.554 398 F N 1.487 121.561 119.950 0.206 0.000 2.504 398 F HA 0.198 4.724 4.527 -0.001 0.000 0.369 398 F C 0.286 176.152 175.800 0.109 0.000 1.082 398 F CA -0.667 57.406 58.000 0.121 0.000 1.216 398 F CB 0.174 39.229 39.000 0.091 0.000 1.108 398 F HN 0.165 nan 8.300 nan 0.000 0.554 399 K N 2.009 122.534 120.400 0.207 0.000 2.138 399 K HA 0.077 4.396 4.320 -0.001 0.000 0.251 399 K C 1.188 177.841 176.600 0.089 0.000 1.015 399 K CA -0.551 55.811 56.287 0.124 0.000 0.917 399 K CB 0.621 33.160 32.500 0.064 0.000 1.021 399 K HN 0.688 nan 8.250 nan 0.000 0.485 400 E N 1.316 121.530 120.200 0.023 0.000 2.114 400 E HA -0.323 4.026 4.350 -0.001 0.000 0.199 400 E C 1.754 178.236 176.600 -0.196 0.000 1.008 400 E CA 1.845 58.183 56.400 -0.104 0.000 0.810 400 E CB -0.080 29.548 29.700 -0.121 0.000 0.739 400 E HN 0.682 nan 8.360 nan 0.000 0.456 401 A N 0.614 123.375 122.820 -0.100 0.000 1.933 401 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 401 A C 1.926 179.493 177.584 -0.028 0.000 1.175 401 A CA 1.724 53.710 52.037 -0.086 0.000 0.628 401 A CB -0.488 18.492 19.000 -0.033 0.000 0.814 401 A HN 0.380 nan 8.150 nan 0.000 0.444 402 E N -0.622 119.612 120.200 0.057 0.000 2.106 402 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 402 E C 1.764 178.417 176.600 0.088 0.000 0.984 402 E CA 0.820 57.322 56.400 0.170 0.000 0.806 402 E CB -0.171 29.732 29.700 0.339 0.000 0.750 402 E HN 0.380 nan 8.360 nan 0.000 0.458 403 L N 1.489 122.728 121.223 0.026 0.000 2.046 403 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 403 L C 1.952 178.791 176.870 -0.051 0.000 1.077 403 L CA 1.712 56.536 54.840 -0.026 0.000 0.747 403 L CB -0.629 41.498 42.059 0.114 0.000 0.896 403 L HN 0.021 nan 8.230 nan 0.000 0.432 404 K N -0.673 119.594 120.400 -0.221 0.000 2.057 404 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 404 K C 1.818 178.381 176.600 -0.061 0.000 1.049 404 K CA 1.506 57.679 56.287 -0.190 0.000 0.931 404 K CB -0.223 32.088 32.500 -0.315 0.000 0.714 404 K HN 0.204 nan 8.250 nan 0.000 0.440 405 D N 1.110 121.497 120.400 -0.022 0.000 2.104 405 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 405 D C 1.793 178.115 176.300 0.035 0.000 0.994 405 D CA 0.794 54.825 54.000 0.052 0.000 0.830 405 D CB -0.048 40.844 40.800 0.153 0.000 0.959 405 D HN 0.012 nan 8.370 nan 0.000 0.452 406 L N 0.073 121.232 121.223 -0.107 0.000 2.017 406 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 406 L C 2.164 178.859 176.870 -0.291 0.000 1.073 406 L CA 1.523 56.081 54.840 -0.470 0.000 0.745 406 L CB -1.025 40.568 42.059 -0.778 0.000 0.894 406 L HN 0.183 nan 8.230 nan 0.000 0.432 407 L N -0.875 120.248 121.223 -0.166 0.000 2.046 407 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 407 L C 2.323 179.143 176.870 -0.083 0.000 1.077 407 L CA 1.976 56.754 54.840 -0.102 0.000 0.747 407 L CB -1.016 41.055 42.059 0.021 0.000 0.896 407 L HN 0.438 nan 8.230 nan 0.000 0.432 408 L N -0.673 120.517 121.223 -0.055 0.000 2.027 408 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 408 L C 2.490 179.289 176.870 -0.118 0.000 1.074 408 L CA 1.692 56.502 54.840 -0.050 0.000 0.745 408 L CB -0.645 41.404 42.059 -0.018 0.000 0.898 408 L HN 0.415 nan 8.230 nan 0.000 0.433 409 Q N -1.044 118.656 119.800 -0.166 0.000 2.020 409 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 409 Q C 2.161 177.974 176.000 -0.312 0.000 0.982 409 Q CA 2.052 57.606 55.803 -0.416 0.000 0.838 409 Q CB -0.394 28.215 28.738 -0.215 0.000 0.899 409 Q HN 0.471 nan 8.270 nan 0.000 0.423 410 V N 0.684 120.504 119.914 -0.158 0.000 2.343 410 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 410 V C 2.298 178.327 176.094 -0.108 0.000 1.051 410 V CA 1.857 64.090 62.300 -0.111 0.000 1.036 410 V CB -1.335 30.390 31.823 -0.162 0.000 0.654 410 V HN 0.542 nan 8.190 nan 0.000 0.451 411 G N 0.283 109.016 108.800 -0.110 0.000 2.505 411 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.220 411 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.220 411 G C 1.759 176.625 174.900 -0.057 0.000 1.145 411 G CA 1.061 46.113 45.100 -0.080 0.000 0.761 411 G HN 0.482 nan 8.290 nan 0.000 0.571 412 R N 0.005 120.483 120.500 -0.036 0.000 2.090 412 R HA 0.038 4.377 4.340 -0.001 0.000 0.228 412 R C 2.955 179.280 176.300 0.042 0.000 1.110 412 R CA 0.805 56.943 56.100 0.065 0.000 0.973 412 R CB -0.605 29.799 30.300 0.173 0.000 0.869 412 R HN 0.346 nan 8.270 nan 0.000 0.440 413 G N 1.495 110.331 108.800 0.060 0.000 2.440 413 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 413 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 413 G C 1.274 176.112 174.900 -0.103 0.000 1.154 413 G CA 0.476 45.557 45.100 -0.032 0.000 0.767 413 G HN 0.062 nan 8.290 nan 0.000 0.552 414 L N 0.388 121.523 121.223 -0.148 0.000 2.072 414 L HA 0.151 4.491 4.340 -0.001 0.000 0.205 414 L C 2.771 179.386 176.870 -0.424 0.000 1.079 414 L CA 1.524 56.160 54.840 -0.339 0.000 0.752 414 L CB -0.867 40.981 42.059 -0.351 0.000 0.906 414 L HN 0.248 nan 8.230 nan 0.000 0.436 415 R N -1.708 118.678 120.500 -0.191 0.000 2.094 415 R HA -0.290 4.049 4.340 -0.001 0.000 0.239 415 R C 2.421 178.727 176.300 0.009 0.000 1.137 415 R CA 2.205 58.275 56.100 -0.051 0.000 0.943 415 R CB -0.675 29.643 30.300 0.030 0.000 0.850 415 R HN 0.349 nan 8.270 nan 0.000 0.433 416 Y N 1.280 121.473 120.300 -0.179 0.000 2.053 416 Y HA -0.258 4.292 4.550 -0.001 0.000 0.277 416 Y C 2.016 177.856 175.900 -0.101 0.000 1.159 416 Y CA 2.084 60.078 58.100 -0.177 0.000 1.125 416 Y CB -0.500 37.663 38.460 -0.496 0.000 0.969 416 Y HN 0.076 nan 8.280 nan 0.000 0.492 417 I N -0.318 120.146 120.570 -0.176 0.000 2.145 417 I HA -0.452 3.718 4.170 -0.001 0.000 0.244 417 I C 2.338 178.440 176.117 -0.026 0.000 1.075 417 I CA 2.223 63.420 61.300 -0.171 0.000 1.332 417 I CB -0.734 37.241 38.000 -0.042 0.000 1.033 417 I HN 0.397 nan 8.210 nan 0.000 0.410 418 H N -0.295 118.730 119.070 -0.074 0.000 2.457 418 H HA -0.088 4.468 4.556 -0.001 0.000 0.294 418 H C 2.407 177.702 175.328 -0.055 0.000 1.064 418 H CA 1.069 57.090 56.048 -0.046 0.000 1.330 418 H CB 0.081 29.838 29.762 -0.008 0.000 1.395 418 H HN 0.407 nan 8.280 nan 0.000 0.541 419 S N 0.356 116.089 115.700 0.055 0.000 2.522 419 S HA -0.032 4.437 4.470 -0.001 0.000 0.227 419 S C 1.582 176.154 174.600 -0.046 0.000 0.986 419 S CA 0.335 58.545 58.200 0.018 0.000 0.929 419 S CB 0.085 63.309 63.200 0.040 0.000 0.769 419 S HN 0.228 nan 8.310 nan 0.000 0.529 420 M N 1.336 120.864 119.600 -0.119 0.000 2.530 420 M HA 0.344 4.823 4.480 -0.001 0.000 0.231 420 M C 0.597 176.851 176.300 -0.077 0.000 1.180 420 M CA -0.037 55.183 55.300 -0.134 0.000 0.985 420 M CB -1.061 31.393 32.600 -0.244 0.000 1.623 420 M HN 0.292 nan 8.290 nan 0.000 0.475 421 S N 1.239 116.914 115.700 -0.043 0.000 3.533 421 S HA -0.138 4.332 4.470 -0.001 0.000 0.347 421 S C 0.070 174.645 174.600 -0.042 0.000 1.101 421 S CA 0.519 58.697 58.200 -0.038 0.000 1.009 421 S CB -1.695 61.483 63.200 -0.036 0.000 0.916 421 S HN 0.515 nan 8.310 nan 0.000 0.496 422 L N 0.267 121.473 121.223 -0.028 0.000 2.319 422 L HA 0.890 5.230 4.340 -0.001 0.000 0.267 422 L C 0.214 177.114 176.870 0.050 0.000 1.011 422 L CA -1.133 53.699 54.840 -0.014 0.000 0.818 422 L CB 1.757 43.794 42.059 -0.036 0.000 1.316 422 L HN 0.111 nan 8.230 nan 0.000 0.432 423 V N -3.226 116.712 119.914 0.041 0.000 2.823 423 V HA 0.392 4.511 4.120 -0.001 0.000 0.312 423 V C 0.431 176.601 176.094 0.127 0.000 1.072 423 V CA -0.612 61.756 62.300 0.113 0.000 0.937 423 V CB 1.637 33.467 31.823 0.012 0.000 1.013 423 V HN 0.801 nan 8.190 nan 0.000 0.430 424 H N 3.578 122.707 119.070 0.099 0.000 2.343 424 H HA 0.059 4.614 4.556 -0.001 0.000 0.303 424 H C 1.329 176.683 175.328 0.044 0.000 1.068 424 H CA 2.209 58.286 56.048 0.048 0.000 1.359 424 H CB 0.329 30.108 29.762 0.027 0.000 1.402 424 H HN 0.688 nan 8.280 nan 0.000 0.515 425 M N -0.007 119.748 119.600 0.259 0.000 2.931 425 M HA -0.223 4.257 4.480 -0.001 0.000 0.190 425 M C -0.428 175.929 176.300 0.095 0.000 0.626 425 M CA 1.236 56.626 55.300 0.150 0.000 0.722 425 M CB -1.900 30.758 32.600 0.097 0.000 2.597 425 M HN 0.433 nan 8.290 nan 0.000 0.299 426 D N 0.395 120.958 120.400 0.273 0.000 3.216 426 D HA 0.340 4.979 4.640 -0.001 0.000 0.348 426 D C -0.401 175.867 176.300 -0.054 0.000 1.407 426 D CA -0.119 53.891 54.000 0.017 0.000 0.744 426 D CB 0.542 41.224 40.800 -0.197 0.000 1.264 426 D HN 0.145 nan 8.370 nan 0.000 0.543 427 I N 2.381 122.831 120.570 -0.200 0.000 2.598 427 I HA 0.132 4.301 4.170 -0.001 0.000 0.284 427 I C 0.705 176.529 176.117 -0.489 0.000 1.140 427 I CA 0.658 61.715 61.300 -0.406 0.000 1.420 427 I CB -0.218 37.595 38.000 -0.313 0.000 1.387 427 I HN 0.250 nan 8.210 nan 0.000 0.553 428 K N 5.883 125.924 120.400 -0.598 0.000 2.685 428 K HA 0.414 4.734 4.320 -0.001 0.000 0.290 428 K C -2.963 173.273 176.600 -0.606 0.000 1.018 428 K CA -1.203 54.502 56.287 -0.970 0.000 0.860 428 K CB 0.979 32.719 32.500 -1.266 0.000 1.498 428 K HN -0.085 nan 8.250 nan 0.000 0.390 429 P HA -0.217 nan 4.420 nan 0.000 0.216 429 P C 1.139 178.250 177.300 -0.314 0.000 1.150 429 P CA 1.833 64.735 63.100 -0.330 0.000 0.837 429 P CB 0.073 31.657 31.700 -0.193 0.000 0.786 430 S N -2.081 113.453 115.700 -0.277 0.000 2.555 430 S HA -0.009 4.460 4.470 -0.001 0.000 0.230 430 S C 1.321 175.703 174.600 -0.363 0.000 0.978 430 S CA 0.632 58.682 58.200 -0.249 0.000 0.934 430 S CB -0.928 62.201 63.200 -0.118 0.000 0.766 430 S HN 0.052 nan 8.310 nan 0.000 0.533 431 N N 0.791 119.273 118.700 -0.364 0.000 2.238 431 N HA 0.430 5.169 4.740 -0.001 0.000 0.222 431 N C -0.791 174.497 175.510 -0.370 0.000 1.133 431 N CA -0.006 52.881 53.050 -0.271 0.000 0.854 431 N CB 0.493 38.949 38.487 -0.051 0.000 1.041 431 N HN 0.478 nan 8.380 nan 0.000 0.510 432 I N 0.503 120.731 120.570 -0.570 0.000 2.465 432 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 432 I C -0.878 174.928 176.117 -0.518 0.000 1.014 432 I CA -0.712 60.384 61.300 -0.341 0.000 1.093 432 I CB 1.282 39.147 38.000 -0.225 0.000 1.267 432 I HN -0.235 nan 8.210 nan 0.000 0.431 433 F N 5.831 125.849 119.950 0.113 0.000 2.538 433 F HA 0.625 5.151 4.527 -0.000 0.000 0.325 433 F C 0.008 175.873 175.800 0.108 0.000 1.066 433 F CA -0.676 57.377 58.000 0.089 0.000 0.946 433 F CB 1.616 40.647 39.000 0.052 0.000 1.199 433 F HN 0.100 nan 8.300 nan 0.000 0.473 434 I N 1.170 121.868 120.570 0.213 0.000 2.530 434 I HA 0.497 4.667 4.170 -0.001 0.000 0.297 434 I C -0.260 175.853 176.117 -0.007 0.000 1.011 434 I CA -0.384 60.955 61.300 0.065 0.000 1.107 434 I CB 2.087 40.126 38.000 0.065 0.000 1.285 434 I HN 0.542 nan 8.210 nan 0.000 0.436 457 V N 2.875 122.720 119.914 -0.116 0.000 2.715 457 V HA 0.369 4.489 4.120 -0.001 0.000 0.299 457 V C 0.361 176.245 176.094 -0.349 0.000 1.054 457 V CA -0.234 61.899 62.300 -0.278 0.000 1.077 457 V CB 0.738 32.290 31.823 -0.451 0.000 0.972 457 V HN 0.611 nan 8.190 nan 0.000 0.484 458 M N 4.184 123.547 119.600 -0.394 0.000 2.326 458 M HA 0.547 5.027 4.480 -0.001 0.000 0.306 458 M C -1.235 174.888 176.300 -0.293 0.000 1.054 458 M CA -0.204 54.967 55.300 -0.215 0.000 0.922 458 M CB 1.814 34.376 32.600 -0.062 0.000 1.632 458 M HN 0.566 nan 8.290 nan 0.000 0.436 459 F N 2.348 122.403 119.950 0.175 0.000 2.436 459 F HA 0.501 5.028 4.527 -0.000 0.000 0.340 459 F C 0.265 176.202 175.800 0.228 0.000 1.113 459 F CA -0.607 57.474 58.000 0.136 0.000 1.022 459 F CB 1.441 40.462 39.000 0.036 0.000 1.128 459 F HN 0.321 nan 8.300 nan 0.000 0.466 460 K N 4.556 125.177 120.400 0.368 0.000 2.463 460 K HA 0.502 4.821 4.320 -0.001 0.000 0.255 460 K C -0.838 175.959 176.600 0.328 0.000 0.942 460 K CA -0.645 55.840 56.287 0.330 0.000 0.814 460 K CB 2.399 35.061 32.500 0.271 0.000 1.122 460 K HN 0.545 nan 8.250 nan 0.000 0.425 461 I N 2.476 123.203 120.570 0.262 0.000 2.598 461 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 461 I C 0.898 177.225 176.117 0.350 0.000 1.140 461 I CA 0.414 61.846 61.300 0.219 0.000 1.420 461 I CB 0.588 38.666 38.000 0.130 0.000 1.387 461 I HN 0.756 nan 8.210 nan 0.000 0.553 462 G N 3.266 112.348 108.800 0.471 0.000 3.176 462 G HA2 0.339 4.298 3.960 -0.001 0.000 0.272 462 G HA3 0.339 4.298 3.960 -0.001 0.000 0.272 462 G C -0.816 174.379 174.900 0.491 0.000 1.349 462 G CA -0.382 45.020 45.100 0.503 0.000 0.953 462 G HN 0.585 nan 8.290 nan 0.000 0.559 463 D N -0.812 119.824 120.400 0.393 0.000 3.508 463 D HA -0.139 4.501 4.640 -0.001 0.000 0.232 463 D C 0.804 177.163 176.300 0.098 0.000 1.131 463 D CA 0.280 54.447 54.000 0.278 0.000 1.040 463 D CB -0.767 40.219 40.800 0.310 0.000 0.879 463 D HN 0.298 nan 8.370 nan 0.000 0.407 464 L N 1.208 122.407 121.223 -0.040 0.000 2.688 464 L HA 0.224 4.563 4.340 -0.001 0.000 0.234 464 L C 2.385 179.148 176.870 -0.178 0.000 1.192 464 L CA 0.421 55.101 54.840 -0.266 0.000 0.984 464 L CB 0.054 41.870 42.059 -0.406 0.000 1.232 464 L HN 0.384 nan 8.230 nan 0.000 0.465 465 G N -1.433 107.334 108.800 -0.055 0.000 2.559 465 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.216 465 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.216 465 G C 1.181 175.995 174.900 -0.143 0.000 1.126 465 G CA 0.230 45.291 45.100 -0.064 0.000 0.778 465 G HN 0.516 nan 8.290 nan 0.000 0.543 466 H N -0.887 118.092 119.070 -0.152 0.000 2.672 466 H HA 0.235 4.791 4.556 -0.001 0.000 0.277 466 H C 0.298 175.537 175.328 -0.147 0.000 1.074 466 H CA -0.465 55.512 56.048 -0.118 0.000 1.173 466 H CB 0.994 30.719 29.762 -0.062 0.000 1.558 466 H HN 0.044 nan 8.280 nan 0.000 0.539 467 V N 1.930 121.777 119.914 -0.112 0.000 2.763 467 V HA 0.013 4.132 4.120 -0.001 0.000 0.306 467 V C 0.840 176.888 176.094 -0.076 0.000 1.059 467 V CA 0.924 63.152 62.300 -0.119 0.000 1.138 467 V CB 1.433 33.157 31.823 -0.166 0.000 0.940 467 V HN 0.298 nan 8.190 nan 0.000 0.489 468 T N 4.664 119.183 114.554 -0.057 0.000 2.816 468 T HA 0.406 4.755 4.350 -0.001 0.000 0.299 468 T C -0.509 174.160 174.700 -0.050 0.000 1.230 468 T CA -0.917 61.149 62.100 -0.058 0.000 1.007 468 T CB 1.281 70.103 68.868 -0.077 0.000 1.289 468 T HN 0.593 nan 8.240 nan 0.000 0.508 469 R N 2.023 122.494 120.500 -0.048 0.000 2.643 469 R HA 0.238 4.578 4.340 -0.001 0.000 0.270 469 R C 1.556 177.824 176.300 -0.054 0.000 1.061 469 R CA -0.127 55.946 56.100 -0.045 0.000 1.107 469 R CB -0.065 30.212 30.300 -0.038 0.000 0.999 469 R HN 0.723 nan 8.270 nan 0.000 0.460 470 I N 1.344 121.880 120.570 -0.056 0.000 2.315 470 I HA -0.293 3.877 4.170 -0.001 0.000 0.251 470 I C 0.778 176.863 176.117 -0.053 0.000 1.125 470 I CA 1.685 62.945 61.300 -0.068 0.000 1.392 470 I CB 0.233 38.185 38.000 -0.080 0.000 1.065 470 I HN 0.436 nan 8.210 nan 0.000 0.424 471 S N 0.328 116.003 115.700 -0.041 0.000 2.583 471 S HA 0.192 4.662 4.470 -0.001 0.000 0.239 471 S C 0.539 175.128 174.600 -0.018 0.000 0.966 471 S CA -0.323 57.861 58.200 -0.027 0.000 0.973 471 S CB 0.027 63.212 63.200 -0.024 0.000 0.794 471 S HN 0.258 nan 8.310 nan 0.000 0.463 472 S N 4.488 120.164 115.700 -0.040 0.000 2.537 472 S HA 0.104 4.574 4.470 -0.001 0.000 0.286 472 S C -0.956 173.631 174.600 -0.021 0.000 1.299 472 S CA -0.791 57.379 58.200 -0.049 0.000 1.067 472 S CB 0.749 63.891 63.200 -0.096 0.000 0.864 472 S HN 0.358 nan 8.310 nan 0.000 0.494 473 P HA 0.038 nan 4.420 nan 0.000 0.231 473 P C 0.164 177.549 177.300 0.140 0.000 1.168 473 P CA 0.719 63.890 63.100 0.119 0.000 0.779 473 P CB 0.137 31.880 31.700 0.072 0.000 0.844 474 Q N 0.152 119.946 119.800 -0.010 0.000 2.337 474 Q HA 0.666 5.005 4.340 -0.001 0.000 0.266 474 Q C -1.173 174.692 176.000 -0.225 0.000 1.023 474 Q CA -0.726 55.045 55.803 -0.052 0.000 0.829 474 Q CB 2.442 31.172 28.738 -0.014 0.000 1.306 474 Q HN -0.041 nan 8.270 nan 0.000 0.449 475 V N 1.409 121.133 119.914 -0.317 0.000 2.760 475 V HA 0.541 4.660 4.120 -0.001 0.000 0.309 475 V C -1.010 175.004 176.094 -0.134 0.000 1.077 475 V CA -0.847 61.251 62.300 -0.337 0.000 0.910 475 V CB 2.198 33.593 31.823 -0.713 0.000 1.008 475 V HN 0.966 nan 8.190 nan 0.000 0.424 476 E N 3.313 123.476 120.200 -0.063 0.000 2.167 476 E HA 0.378 4.728 4.350 -0.001 0.000 0.284 476 E C -0.262 176.426 176.600 0.147 0.000 1.016 476 E CA -0.499 55.914 56.400 0.021 0.000 0.817 476 E CB 0.980 30.649 29.700 -0.052 0.000 1.080 476 E HN 0.778 nan 8.360 nan 0.000 0.397 477 E N 2.052 122.331 120.200 0.133 0.000 2.366 477 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 477 E C 0.642 177.327 176.600 0.141 0.000 1.051 477 E CA -0.639 55.840 56.400 0.131 0.000 0.884 477 E CB 0.747 30.514 29.700 0.111 0.000 1.006 477 E HN 0.424 nan 8.360 nan 0.000 0.417 478 G N 1.001 109.805 108.800 0.007 0.000 2.535 478 G HA2 0.065 4.024 3.960 -0.001 0.000 0.282 478 G HA3 0.065 4.024 3.960 -0.001 0.000 0.282 478 G C -0.423 174.478 174.900 0.002 0.000 1.350 478 G CA -0.682 44.303 45.100 -0.192 0.000 1.039 478 G HN 0.716 nan 8.290 nan 0.000 0.509 479 D N -0.549 119.864 120.400 0.021 0.000 2.648 479 D HA -0.094 4.546 4.640 -0.001 0.000 0.229 479 D C 1.960 178.390 176.300 0.218 0.000 1.119 479 D CA 0.709 54.795 54.000 0.145 0.000 0.850 479 D CB 0.858 41.801 40.800 0.238 0.000 1.169 479 D HN 0.278 nan 8.370 nan 0.000 0.489 480 S N 4.187 119.995 115.700 0.180 0.000 2.447 480 S HA -0.149 4.320 4.470 -0.001 0.000 0.233 480 S C 1.625 176.456 174.600 0.384 0.000 1.006 480 S CA 0.559 58.899 58.200 0.233 0.000 0.957 480 S CB 0.040 63.283 63.200 0.072 0.000 0.773 480 S HN 0.539 nan 8.310 nan 0.000 0.507 481 R N -0.398 120.225 120.500 0.204 0.000 2.189 481 R HA 0.149 4.489 4.340 -0.001 0.000 0.223 481 R C 0.754 176.842 176.300 -0.353 0.000 1.092 481 R CA 1.300 57.355 56.100 -0.075 0.000 0.989 481 R CB -0.278 29.825 30.300 -0.329 0.000 0.876 481 R HN 0.532 nan 8.270 nan 0.000 0.457 482 F N -0.480 119.559 119.950 0.149 0.000 2.682 482 F HA 0.205 4.732 4.527 0.000 0.000 0.308 482 F C 0.203 176.169 175.800 0.276 0.000 1.093 482 F CA -0.709 57.376 58.000 0.141 0.000 1.244 482 F CB 0.587 39.614 39.000 0.045 0.000 1.052 482 F HN -0.097 nan 8.300 nan 0.000 0.573 483 L N 1.400 122.836 121.223 0.354 0.000 2.265 483 L HA 0.693 5.032 4.340 -0.001 0.000 0.288 483 L C 0.346 177.186 176.870 -0.049 0.000 1.058 483 L CA -0.606 54.373 54.840 0.231 0.000 0.809 483 L CB 0.344 42.570 42.059 0.278 0.000 1.179 483 L HN 0.044 nan 8.230 nan 0.000 0.429 484 A N 3.951 126.541 122.820 -0.384 0.000 2.407 484 A HA 0.160 4.480 4.320 -0.001 0.000 0.248 484 A C 0.979 178.322 177.584 -0.402 0.000 1.082 484 A CA 0.198 51.629 52.037 -1.010 0.000 0.785 484 A CB 0.013 18.525 19.000 -0.813 0.000 1.020 484 A HN 0.943 nan 8.150 nan 0.000 0.489 485 N N 0.712 119.170 118.700 -0.403 0.000 2.120 485 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 485 N C 1.761 177.271 175.510 -0.000 0.000 1.024 485 N CA 1.868 54.893 53.050 -0.042 0.000 0.852 485 N CB -0.106 38.367 38.487 -0.024 0.000 1.003 485 N HN 0.766 nan 8.380 nan 0.000 0.424 486 E N 0.402 120.570 120.200 -0.054 0.000 2.118 486 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 486 E C 1.898 178.516 176.600 0.030 0.000 0.992 486 E CA 1.239 57.636 56.400 -0.006 0.000 0.804 486 E CB -0.733 28.972 29.700 0.008 0.000 0.741 486 E HN 0.275 nan 8.360 nan 0.000 0.458 487 V N 1.457 121.411 119.914 0.066 0.000 2.358 487 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 487 V C 2.626 178.826 176.094 0.177 0.000 1.047 487 V CA 1.570 63.982 62.300 0.187 0.000 1.035 487 V CB -0.658 31.257 31.823 0.154 0.000 0.658 487 V HN 0.169 nan 8.190 nan 0.000 0.452 488 L N 0.136 121.432 121.223 0.121 0.000 2.131 488 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 488 L C 2.228 179.133 176.870 0.058 0.000 1.092 488 L CA 1.783 56.686 54.840 0.105 0.000 0.759 488 L CB -0.444 41.695 42.059 0.132 0.000 0.903 488 L HN 0.295 nan 8.230 nan 0.000 0.435 489 Q N 0.366 120.184 119.800 0.031 0.000 2.365 489 Q HA -0.012 4.327 4.340 -0.001 0.000 0.203 489 Q C -0.028 175.906 176.000 -0.109 0.000 0.929 489 Q CA 0.281 56.072 55.803 -0.020 0.000 0.948 489 Q CB -0.137 28.592 28.738 -0.014 0.000 1.043 489 Q HN 0.601 nan 8.270 nan 0.000 0.505 490 E N 0.830 120.942 120.200 -0.147 0.000 2.440 490 E HA -0.195 4.154 4.350 -0.001 0.000 0.246 490 E C -0.091 176.001 176.600 -0.847 0.000 1.165 490 E CA 0.214 56.287 56.400 -0.545 0.000 0.726 490 E CB -1.478 28.010 29.700 -0.353 0.000 1.271 490 E HN 0.186 nan 8.360 nan 0.000 0.397 491 N N 0.626 119.045 118.700 -0.469 0.000 2.558 491 N HA 0.098 4.838 4.740 -0.001 0.000 0.233 491 N C -0.701 174.697 175.510 -0.185 0.000 1.038 491 N CA -0.110 52.745 53.050 -0.326 0.000 0.934 491 N CB 0.211 38.624 38.487 -0.123 0.000 1.175 491 N HN 0.221 nan 8.380 nan 0.000 0.512 492 Y N 1.385 121.664 120.300 -0.035 0.000 2.645 492 Y HA 0.076 4.626 4.550 -0.001 0.000 0.307 492 Y C 2.035 177.876 175.900 -0.098 0.000 1.151 492 Y CA -0.460 57.613 58.100 -0.044 0.000 1.291 492 Y CB 0.538 38.977 38.460 -0.034 0.000 1.135 492 Y HN 0.419 nan 8.280 nan 0.000 0.523 493 T N -0.800 113.715 114.554 -0.064 0.000 2.985 493 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 493 T C 0.769 175.181 174.700 -0.480 0.000 1.076 493 T CA 1.106 63.024 62.100 -0.303 0.000 1.135 493 T CB -0.058 68.557 68.868 -0.422 0.000 0.890 493 T HN 0.423 nan 8.240 nan 0.000 0.480 494 H N 0.948 120.036 119.070 0.029 0.000 2.591 494 H HA 0.282 4.838 4.556 -0.001 0.000 0.241 494 H C 0.695 176.025 175.328 0.003 0.000 1.292 494 H CA -0.573 55.479 56.048 0.006 0.000 1.022 494 H CB 0.432 30.194 29.762 0.000 0.000 1.875 494 H HN 0.170 nan 8.280 nan 0.000 0.570 495 L N 2.027 123.291 121.223 0.069 0.000 2.064 495 L HA -0.138 4.202 4.340 -0.001 0.000 0.216 495 L C -0.526 176.338 176.870 -0.010 0.000 1.077 495 L CA 1.816 56.677 54.840 0.035 0.000 0.766 495 L CB -1.410 40.642 42.059 -0.012 0.000 0.890 495 L HN 0.299 nan 8.230 nan 0.000 0.435 496 P HA -0.162 nan 4.420 nan 0.000 0.219 496 P C 1.268 178.577 177.300 0.014 0.000 1.146 496 P CA 1.211 64.153 63.100 -0.264 0.000 0.808 496 P CB -0.013 31.430 31.700 -0.428 0.000 0.779 497 K N -0.787 119.649 120.400 0.059 0.000 2.366 497 K HA 0.157 4.477 4.320 -0.001 0.000 0.198 497 K C 1.908 178.586 176.600 0.130 0.000 1.044 497 K CA 0.791 57.137 56.287 0.097 0.000 0.973 497 K CB -0.717 31.824 32.500 0.067 0.000 0.767 497 K HN 0.074 nan 8.250 nan 0.000 0.475 498 A N 1.818 124.706 122.820 0.112 0.000 1.930 498 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 498 A C 1.630 179.323 177.584 0.182 0.000 1.175 498 A CA 1.672 53.782 52.037 0.123 0.000 0.627 498 A CB -0.214 18.839 19.000 0.089 0.000 0.815 498 A HN 0.137 nan 8.150 nan 0.000 0.443 499 D N -0.022 120.483 120.400 0.175 0.000 2.149 499 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 499 D C 1.921 178.298 176.300 0.128 0.000 0.972 499 D CA 0.756 54.855 54.000 0.165 0.000 0.835 499 D CB -0.208 40.748 40.800 0.259 0.000 0.966 499 D HN 0.333 nan 8.370 nan 0.000 0.476 500 I N 0.526 121.188 120.570 0.153 0.000 2.179 500 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 500 I C 2.341 178.509 176.117 0.086 0.000 1.088 500 I CA 0.828 62.185 61.300 0.094 0.000 1.357 500 I CB -1.114 36.942 38.000 0.093 0.000 1.051 500 I HN -0.018 nan 8.210 nan 0.000 0.409 501 F N 2.104 122.051 119.950 -0.005 0.000 2.095 501 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 501 F C 2.533 178.324 175.800 -0.013 0.000 1.104 501 F CA 2.116 60.102 58.000 -0.024 0.000 1.232 501 F CB -0.134 38.853 39.000 -0.022 0.000 0.987 501 F HN 0.031 nan 8.300 nan 0.000 0.475 502 A N -0.025 122.930 122.820 0.225 0.000 2.015 502 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 502 A C 2.006 179.579 177.584 -0.019 0.000 1.163 502 A CA 1.434 53.564 52.037 0.156 0.000 0.646 502 A CB -1.050 18.054 19.000 0.173 0.000 0.806 502 A HN 0.522 nan 8.150 nan 0.000 0.448 503 L N -0.198 120.979 121.223 -0.076 0.000 2.056 503 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 503 L C 2.621 179.388 176.870 -0.171 0.000 1.078 503 L CA 2.079 56.836 54.840 -0.140 0.000 0.749 503 L CB -0.902 41.081 42.059 -0.126 0.000 0.901 503 L HN 0.320 nan 8.230 nan 0.000 0.433 504 A N -0.198 122.498 122.820 -0.206 0.000 1.873 504 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 504 A C 2.269 179.692 177.584 -0.269 0.000 1.193 504 A CA 2.276 54.150 52.037 -0.273 0.000 0.629 504 A CB -1.089 17.704 19.000 -0.344 0.000 0.826 504 A HN 0.511 nan 8.150 nan 0.000 0.447 505 L N -0.847 120.203 121.223 -0.288 0.000 2.201 505 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 505 L C 2.661 179.554 176.870 0.038 0.000 1.105 505 L CA 1.467 56.189 54.840 -0.195 0.000 0.775 505 L CB -0.755 41.144 42.059 -0.266 0.000 0.913 505 L HN 0.368 nan 8.230 nan 0.000 0.440 506 T N -0.601 113.975 114.554 0.037 0.000 2.777 506 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 506 T C 2.002 176.624 174.700 -0.131 0.000 1.040 506 T CA 1.119 63.197 62.100 -0.038 0.000 1.141 506 T CB -0.044 68.691 68.868 -0.221 0.000 0.868 506 T HN 0.056 nan 8.240 nan 0.000 0.444 507 V N 1.191 121.002 119.914 -0.173 0.000 2.515 507 V HA -0.113 4.007 4.120 -0.001 0.000 0.250 507 V C 2.590 178.605 176.094 -0.131 0.000 1.058 507 V CA 1.093 63.285 62.300 -0.181 0.000 1.064 507 V CB -0.523 31.200 31.823 -0.166 0.000 0.675 507 V HN 0.303 nan 8.190 nan 0.000 0.461 508 V N -0.771 119.062 119.914 -0.136 0.000 2.295 508 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 508 V C 2.544 178.591 176.094 -0.078 0.000 1.049 508 V CA 2.311 64.538 62.300 -0.122 0.000 1.024 508 V CB -0.698 31.024 31.823 -0.168 0.000 0.648 508 V HN 0.661 nan 8.190 nan 0.000 0.447 509 C N 0.373 119.645 119.300 -0.047 0.000 2.413 509 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 509 C C 3.094 178.099 174.990 0.025 0.000 1.228 509 C CA 0.799 59.815 59.018 -0.002 0.000 1.731 509 C CB -1.529 26.244 27.740 0.055 0.000 2.042 509 C HN 0.629 nan 8.230 nan 0.000 0.468 510 A N 0.531 123.331 122.820 -0.032 0.000 1.978 510 A HA 0.028 4.348 4.320 -0.001 0.000 0.220 510 A C 2.274 179.988 177.584 0.217 0.000 1.170 510 A CA 2.063 54.099 52.037 -0.002 0.000 0.636 510 A CB -0.742 17.947 19.000 -0.517 0.000 0.810 510 A HN 0.660 nan 8.150 nan 0.000 0.448 511 A N -2.175 120.696 122.820 0.086 0.000 2.168 511 A HA 0.376 4.695 4.320 -0.001 0.000 0.215 511 A C 1.802 179.346 177.584 -0.066 0.000 1.152 511 A CA 1.480 53.573 52.037 0.092 0.000 0.716 511 A CB -0.665 18.357 19.000 0.035 0.000 0.794 511 A HN 1.848 nan 8.150 nan 0.000 0.465 512 G N -2.655 106.061 108.800 -0.140 0.000 2.205 512 G HA2 0.214 4.174 3.960 -0.001 0.000 0.180 512 G HA3 0.214 4.174 3.960 -0.001 0.000 0.180 512 G C 0.421 175.143 174.900 -0.296 0.000 1.004 512 G CA 0.096 44.887 45.100 -0.515 0.000 0.670 512 G HN 1.445 nan 8.290 nan 0.000 0.496 513 A N 0.414 123.150 122.820 -0.140 0.000 2.492 513 A HA 0.494 4.814 4.320 -0.001 0.000 0.236 513 A C 0.833 178.420 177.584 0.006 0.000 1.078 513 A CA 0.324 52.314 52.037 -0.079 0.000 0.773 513 A CB 0.262 19.209 19.000 -0.089 0.000 1.023 513 A HN 0.351 nan 8.150 nan 0.000 0.504 514 E N 0.794 121.011 120.200 0.028 0.000 2.436 514 E HA 0.118 4.467 4.350 -0.001 0.000 0.262 514 E C -2.017 174.548 176.600 -0.058 0.000 1.063 514 E CA -1.079 55.344 56.400 0.038 0.000 0.944 514 E CB -0.504 29.215 29.700 0.032 0.000 0.950 514 E HN 0.372 nan 8.360 nan 0.000 0.444 515 P HA -0.077 nan 4.420 nan 0.000 0.263 515 P C -0.194 177.044 177.300 -0.103 0.000 1.168 515 P CA 0.528 63.558 63.100 -0.116 0.000 0.759 515 P CB 0.274 31.904 31.700 -0.117 0.000 0.782 516 L N 5.411 126.547 121.223 -0.145 0.000 2.439 516 L HA 0.259 4.599 4.340 -0.001 0.000 0.269 516 L C -1.454 175.354 176.870 -0.102 0.000 1.179 516 L CA -1.792 52.936 54.840 -0.186 0.000 0.828 516 L CB -0.215 41.612 42.059 -0.386 0.000 1.106 516 L HN 0.309 nan 8.230 nan 0.000 0.467 517 P HA 0.185 nan 4.420 nan 0.000 0.277 517 P C -0.295 177.084 177.300 0.132 0.000 1.240 517 P CA -0.459 62.666 63.100 0.041 0.000 0.798 517 P CB 1.076 32.823 31.700 0.078 0.000 0.979 518 R N 1.166 121.713 120.500 0.079 0.000 2.246 518 R HA 0.052 4.392 4.340 -0.001 0.000 0.199 518 R C 0.306 176.528 176.300 -0.129 0.000 0.984 518 R CA 0.681 56.807 56.100 0.044 0.000 1.015 518 R CB -0.059 30.234 30.300 -0.012 0.000 0.930 518 R HN 0.716 nan 8.270 nan 0.000 0.475 519 N N -2.442 116.198 118.700 -0.100 0.000 3.405 519 N HA 0.260 5.000 4.740 -0.001 0.000 0.292 519 N C -0.378 175.125 175.510 -0.011 0.000 1.456 519 N CA -0.163 52.719 53.050 -0.280 0.000 0.861 519 N CB 0.055 38.359 38.487 -0.306 0.000 1.643 519 N HN 0.037 nan 8.380 nan 0.000 0.474 520 G N -0.945 107.867 108.800 0.020 0.000 2.698 520 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.225 520 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.225 520 G C -0.469 174.580 174.900 0.248 0.000 1.345 520 G CA 0.311 45.480 45.100 0.116 0.000 0.871 520 G HN 0.742 nan 8.290 nan 0.000 0.540 521 D N -0.051 120.463 120.400 0.190 0.000 2.183 521 D HA -0.057 4.583 4.640 -0.001 0.000 0.203 521 D C 2.421 178.833 176.300 0.187 0.000 0.969 521 D CA 1.585 55.707 54.000 0.203 0.000 0.842 521 D CB 0.019 40.882 40.800 0.104 0.000 0.957 521 D HN 0.573 nan 8.370 nan 0.000 0.484 522 Q N -0.445 119.436 119.800 0.134 0.000 2.167 522 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 522 Q C 1.879 177.936 176.000 0.095 0.000 0.970 522 Q CA 0.734 56.589 55.803 0.087 0.000 0.855 522 Q CB -0.091 28.673 28.738 0.043 0.000 0.911 522 Q HN 0.361 nan 8.270 nan 0.000 0.438 523 W N 0.604 121.865 121.300 -0.064 0.000 2.333 523 W HA -0.260 4.399 4.660 -0.002 0.000 0.316 523 W C 1.698 178.119 176.519 -0.163 0.000 1.215 523 W CA 2.187 59.444 57.345 -0.146 0.000 1.278 523 W CB -0.158 29.164 29.460 -0.229 0.000 1.154 523 W HN 0.269 nan 8.180 nan 0.000 0.486 524 H N -1.088 118.201 119.070 0.364 0.000 2.423 524 H HA -0.131 4.424 4.556 -0.001 0.000 0.297 524 H C 1.858 177.202 175.328 0.027 0.000 1.075 524 H CA 1.817 57.993 56.048 0.215 0.000 1.342 524 H CB -0.252 29.644 29.762 0.223 0.000 1.395 524 H HN 0.101 nan 8.280 nan 0.000 0.530 525 E N 0.841 121.109 120.200 0.112 0.000 2.077 525 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 525 E C 1.881 178.451 176.600 -0.050 0.000 0.989 525 E CA 1.040 57.454 56.400 0.024 0.000 0.800 525 E CB -0.181 29.527 29.700 0.013 0.000 0.746 525 E HN 0.475 nan 8.360 nan 0.000 0.452 526 I N -0.177 120.325 120.570 -0.113 0.000 2.202 526 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 526 I C 2.230 178.275 176.117 -0.119 0.000 1.091 526 I CA 0.900 62.106 61.300 -0.158 0.000 1.368 526 I CB -0.171 37.682 38.000 -0.244 0.000 1.058 526 I HN -0.017 nan 8.210 nan 0.000 0.410 527 R N 0.929 121.307 120.500 -0.203 0.000 2.200 527 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 527 R C 2.049 178.310 176.300 -0.066 0.000 1.127 527 R CA 0.880 56.871 56.100 -0.181 0.000 0.989 527 R CB -0.404 29.644 30.300 -0.420 0.000 0.869 527 R HN 0.419 nan 8.270 nan 0.000 0.459 528 Q N -1.038 118.736 119.800 -0.043 0.000 2.488 528 Q HA 0.123 4.463 4.340 -0.001 0.000 0.211 528 Q C 0.876 176.822 176.000 -0.090 0.000 0.967 528 Q CA 1.057 56.833 55.803 -0.046 0.000 0.926 528 Q CB 0.403 29.124 28.738 -0.028 0.000 0.992 528 Q HN 0.494 nan 8.270 nan 0.000 0.506 529 G N 1.338 110.089 108.800 -0.081 0.000 2.148 529 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.203 529 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.203 529 G C -0.181 174.649 174.900 -0.117 0.000 0.993 529 G CA -0.531 44.502 45.100 -0.112 0.000 0.661 529 G HN 0.124 nan 8.290 nan 0.000 0.518 530 R N 0.528 120.966 120.500 -0.104 0.000 2.221 530 R HA 0.493 4.833 4.340 -0.001 0.000 0.327 530 R C 0.604 176.830 176.300 -0.124 0.000 1.033 530 R CA -0.689 55.350 56.100 -0.101 0.000 0.887 530 R CB 0.941 31.195 30.300 -0.077 0.000 1.057 530 R HN 0.308 nan 8.270 nan 0.000 0.455 531 L N 5.165 126.310 121.223 -0.130 0.000 2.455 531 L HA 0.146 4.486 4.340 -0.001 0.000 0.272 531 L C -1.541 175.251 176.870 -0.130 0.000 1.174 531 L CA -1.557 53.192 54.840 -0.152 0.000 0.869 531 L CB 0.106 42.075 42.059 -0.150 0.000 1.130 531 L HN 0.216 nan 8.230 nan 0.000 0.474 532 P HA 0.058 nan 4.420 nan 0.000 0.269 532 P C -0.423 176.818 177.300 -0.100 0.000 1.217 532 P CA -0.417 62.613 63.100 -0.117 0.000 0.783 532 P CB 0.400 32.019 31.700 -0.134 0.000 0.898 533 R N 1.725 122.179 120.500 -0.077 0.000 2.537 533 R HA 0.250 4.589 4.340 -0.001 0.000 0.280 533 R C -0.485 175.766 176.300 -0.080 0.000 1.058 533 R CA 0.001 56.060 56.100 -0.067 0.000 1.057 533 R CB -0.166 30.104 30.300 -0.049 0.000 0.973 533 R HN 0.457 nan 8.270 nan 0.000 0.438 534 I N 6.901 127.424 120.570 -0.078 0.000 2.389 534 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 534 I C -1.545 174.522 176.117 -0.083 0.000 0.999 534 I CA -2.056 59.188 61.300 -0.094 0.000 1.129 534 I CB 2.379 40.337 38.000 -0.071 0.000 1.288 534 I HN 0.520 nan 8.210 nan 0.000 0.444 535 P HA 0.083 nan 4.420 nan 0.000 0.235 535 P C -1.125 176.171 177.300 -0.006 0.000 1.725 535 P CA 0.016 63.065 63.100 -0.086 0.000 0.894 535 P CB -0.079 31.515 31.700 -0.177 0.000 1.704 536 Q N -1.983 117.824 119.800 0.010 0.000 2.633 536 Q HA 0.446 4.785 4.340 -0.001 0.000 0.289 536 Q C -1.739 174.289 176.000 0.048 0.000 0.940 536 Q CA -1.126 54.715 55.803 0.063 0.000 0.785 536 Q CB 0.947 29.757 28.738 0.120 0.000 1.467 536 Q HN -0.241 nan 8.270 nan 0.000 0.401 537 V N 2.429 122.375 119.914 0.054 0.000 2.385 537 V HA 0.378 4.498 4.120 -0.001 0.000 0.269 537 V C -0.262 175.868 176.094 0.061 0.000 1.043 537 V CA -0.280 62.048 62.300 0.046 0.000 0.906 537 V CB 0.509 32.354 31.823 0.036 0.000 0.995 537 V HN 0.553 nan 8.190 nan 0.000 0.467 538 L N 4.093 125.360 121.223 0.072 0.000 2.342 538 L HA 0.558 4.898 4.340 -0.001 0.000 0.271 538 L C 0.660 177.589 176.870 0.100 0.000 1.008 538 L CA -0.608 54.301 54.840 0.115 0.000 0.818 538 L CB 2.270 44.444 42.059 0.191 0.000 1.296 538 L HN 0.730 nan 8.230 nan 0.000 0.427 539 S N 0.644 116.409 115.700 0.109 0.000 2.558 539 S HA -0.010 4.459 4.470 -0.001 0.000 0.288 539 S C 0.753 175.414 174.600 0.102 0.000 1.318 539 S CA -0.256 57.998 58.200 0.090 0.000 1.056 539 S CB 0.869 64.116 63.200 0.079 0.000 0.853 539 S HN 0.741 nan 8.310 nan 0.000 0.505 540 Q N 1.299 121.138 119.800 0.064 0.000 2.152 540 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 540 Q C 2.107 178.141 176.000 0.057 0.000 0.985 540 Q CA 2.033 57.864 55.803 0.046 0.000 0.863 540 Q CB -0.210 28.548 28.738 0.033 0.000 0.904 540 Q HN 0.937 nan 8.270 nan 0.000 0.422 541 E N -0.034 120.218 120.200 0.086 0.000 2.017 541 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 541 E C 1.711 178.390 176.600 0.131 0.000 0.997 541 E CA 0.947 57.411 56.400 0.108 0.000 0.804 541 E CB -0.095 29.680 29.700 0.125 0.000 0.757 541 E HN 0.243 nan 8.360 nan 0.000 0.448 542 F N 1.409 121.350 119.950 -0.016 0.000 2.126 542 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 542 F C 2.359 178.121 175.800 -0.064 0.000 1.096 542 F CA 1.745 59.717 58.000 -0.046 0.000 1.255 542 F CB -0.708 38.271 39.000 -0.035 0.000 0.997 542 F HN -0.022 nan 8.300 nan 0.000 0.479 543 T N -0.054 114.457 114.554 -0.072 0.000 2.788 543 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 543 T C 1.795 176.399 174.700 -0.161 0.000 1.044 543 T CA 1.640 63.642 62.100 -0.164 0.000 1.139 543 T CB -0.278 68.554 68.868 -0.059 0.000 0.867 543 T HN 0.378 nan 8.240 nan 0.000 0.454 544 E N 0.450 120.598 120.200 -0.087 0.000 2.077 544 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 544 E C 2.140 178.672 176.600 -0.114 0.000 0.989 544 E CA 0.793 57.154 56.400 -0.065 0.000 0.800 544 E CB -0.225 29.474 29.700 -0.003 0.000 0.746 544 E HN 0.241 nan 8.360 nan 0.000 0.452 545 L N 1.087 122.204 121.223 -0.175 0.000 2.017 545 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 545 L C 2.063 178.757 176.870 -0.295 0.000 1.073 545 L CA 1.559 56.237 54.840 -0.270 0.000 0.745 545 L CB -0.402 41.425 42.059 -0.387 0.000 0.894 545 L HN 0.105 nan 8.230 nan 0.000 0.432 546 L N -0.531 120.450 121.223 -0.404 0.000 2.079 546 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 546 L C 2.664 179.382 176.870 -0.255 0.000 1.081 546 L CA 1.726 56.338 54.840 -0.380 0.000 0.752 546 L CB -0.619 41.154 42.059 -0.476 0.000 0.896 546 L HN 0.323 nan 8.230 nan 0.000 0.433 547 K N -0.197 120.083 120.400 -0.200 0.000 2.025 547 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 547 K C 2.058 178.615 176.600 -0.071 0.000 1.049 547 K CA 1.130 57.335 56.287 -0.136 0.000 0.933 547 K CB -0.106 32.332 32.500 -0.103 0.000 0.714 547 K HN 0.051 nan 8.250 nan 0.000 0.438 548 V N 1.074 120.960 119.914 -0.045 0.000 2.626 548 V HA -0.197 3.922 4.120 -0.001 0.000 0.252 548 V C 1.880 177.984 176.094 0.017 0.000 1.067 548 V CA 1.506 63.823 62.300 0.028 0.000 1.081 548 V CB -0.242 31.592 31.823 0.018 0.000 0.686 548 V HN 0.404 nan 8.190 nan 0.000 0.468 549 M N -0.167 119.396 119.600 -0.062 0.000 2.374 549 M HA 0.009 4.489 4.480 -0.001 0.000 0.264 549 M C 1.599 177.887 176.300 -0.020 0.000 1.067 549 M CA 1.662 56.927 55.300 -0.058 0.000 1.103 549 M CB -0.147 32.372 32.600 -0.135 0.000 1.402 549 M HN 0.546 nan 8.290 nan 0.000 0.444 550 I N -3.816 116.725 120.570 -0.050 0.000 3.914 550 I HA 0.192 4.361 4.170 -0.001 0.000 0.333 550 I C 0.665 176.886 176.117 0.173 0.000 1.449 550 I CA -0.563 60.758 61.300 0.035 0.000 1.135 550 I CB -0.386 37.439 38.000 -0.293 0.000 1.073 550 I HN 0.009 nan 8.210 nan 0.000 0.401 551 H N 4.896 123.992 119.070 0.044 0.000 3.094 551 H HA 0.086 4.642 4.556 -0.000 0.000 0.320 551 H C -1.419 173.932 175.328 0.038 0.000 1.000 551 H CA -1.010 55.052 56.048 0.024 0.000 1.413 551 H CB 1.267 31.027 29.762 -0.002 0.000 1.405 551 H HN 0.145 nan 8.280 nan 0.000 0.586 552 P HA -0.149 nan 4.420 nan 0.000 0.222 552 P C 0.214 177.607 177.300 0.156 0.000 1.142 552 P CA 1.070 64.219 63.100 0.081 0.000 0.788 552 P CB 0.228 31.923 31.700 -0.008 0.000 0.767 553 D N 0.101 120.713 120.400 0.354 0.000 2.443 553 D HA 0.118 4.758 4.640 -0.001 0.000 0.221 553 D C -1.494 174.791 176.300 -0.025 0.000 1.097 553 D CA -2.789 51.274 54.000 0.105 0.000 0.865 553 D CB 0.874 41.695 40.800 0.036 0.000 1.034 553 D HN -0.077 nan 8.370 nan 0.000 0.511 554 P HA -0.178 nan 4.420 nan 0.000 0.217 554 P C 0.801 177.968 177.300 -0.221 0.000 1.148 554 P CA 1.069 64.108 63.100 -0.102 0.000 0.828 554 P CB 0.351 32.003 31.700 -0.079 0.000 0.783 555 E N -0.655 119.336 120.200 -0.348 0.000 2.268 555 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 555 E C 2.041 178.515 176.600 -0.210 0.000 0.995 555 E CA 0.471 56.672 56.400 -0.333 0.000 0.836 555 E CB -0.154 29.355 29.700 -0.319 0.000 0.763 555 E HN 0.207 nan 8.360 nan 0.000 0.491 556 R N 0.888 121.245 120.500 -0.238 0.000 2.193 556 R HA 0.072 4.411 4.340 -0.001 0.000 0.213 556 R C 0.697 176.912 176.300 -0.142 0.000 1.055 556 R CA 0.283 56.222 56.100 -0.268 0.000 0.995 556 R CB -0.061 29.863 30.300 -0.627 0.000 0.893 556 R HN 0.127 nan 8.270 nan 0.000 0.459 557 R N 1.946 122.399 120.500 -0.079 0.000 2.594 557 R HA 0.146 4.486 4.340 -0.001 0.000 0.272 557 R C -2.088 174.206 176.300 -0.009 0.000 1.074 557 R CA -1.478 54.615 56.100 -0.012 0.000 1.105 557 R CB -0.097 30.224 30.300 0.034 0.000 1.008 557 R HN 0.004 nan 8.270 nan 0.000 0.472 558 P HA -0.007 nan 4.420 nan 0.000 0.274 558 P C -0.365 176.962 177.300 0.044 0.000 1.231 558 P CA -0.321 62.796 63.100 0.029 0.000 0.790 558 P CB 1.023 32.749 31.700 0.043 0.000 0.951 559 S N 0.892 116.625 115.700 0.055 0.000 2.617 559 S HA 0.284 4.753 4.470 -0.001 0.000 0.259 559 S C 1.556 176.210 174.600 0.091 0.000 1.301 559 S CA 0.044 58.294 58.200 0.084 0.000 0.984 559 S CB -0.014 63.233 63.200 0.079 0.000 0.954 559 S HN 0.532 nan 8.310 nan 0.000 0.572 560 A N 0.418 123.313 122.820 0.125 0.000 2.015 560 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 560 A C 2.034 179.655 177.584 0.061 0.000 1.163 560 A CA 1.593 53.670 52.037 0.067 0.000 0.646 560 A CB -0.907 18.100 19.000 0.012 0.000 0.806 560 A HN 0.855 nan 8.150 nan 0.000 0.448 561 M N 0.454 120.101 119.600 0.078 0.000 2.067 561 M HA -0.044 4.436 4.480 -0.001 0.000 0.260 561 M C 2.167 178.507 176.300 0.067 0.000 1.069 561 M CA 1.953 57.295 55.300 0.070 0.000 1.117 561 M CB -0.734 31.908 32.600 0.069 0.000 1.334 561 M HN 0.344 nan 8.290 nan 0.000 0.407 562 A N -0.327 122.535 122.820 0.070 0.000 1.898 562 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 562 A C 2.175 179.828 177.584 0.114 0.000 1.181 562 A CA 1.730 53.815 52.037 0.079 0.000 0.620 562 A CB -1.239 17.806 19.000 0.075 0.000 0.819 562 A HN 0.585 nan 8.150 nan 0.000 0.442 563 L N 0.468 121.746 121.223 0.092 0.000 1.990 563 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 563 L C 2.572 179.497 176.870 0.091 0.000 1.072 563 L CA 2.638 57.526 54.840 0.079 0.000 0.755 563 L CB -0.495 41.579 42.059 0.024 0.000 0.889 563 L HN 0.425 nan 8.230 nan 0.000 0.432 564 V N -2.629 117.325 119.914 0.067 0.000 2.913 564 V HA -0.095 4.025 4.120 -0.001 0.000 0.260 564 V C 1.789 177.928 176.094 0.075 0.000 1.098 564 V CA 1.383 63.720 62.300 0.062 0.000 1.121 564 V CB -0.817 31.036 31.823 0.050 0.000 0.714 564 V HN 0.395 nan 8.190 nan 0.000 0.487 565 K N -0.039 120.410 120.400 0.082 0.000 2.410 565 K HA 0.229 4.549 4.320 -0.001 0.000 0.200 565 K C 0.533 177.175 176.600 0.071 0.000 1.023 565 K CA -0.178 56.147 56.287 0.063 0.000 1.149 565 K CB -0.601 31.925 32.500 0.043 0.000 0.859 565 K HN 0.664 nan 8.250 nan 0.000 0.514 566 H N 1.277 120.363 119.070 0.026 0.000 2.764 566 H HA 0.008 4.564 4.556 -0.001 0.000 0.341 566 H C 0.966 176.312 175.328 0.029 0.000 1.072 566 H CA 0.512 56.578 56.048 0.029 0.000 1.444 566 H CB 1.195 30.979 29.762 0.036 0.000 1.458 566 H HN 0.103 nan 8.280 nan 0.000 0.572 567 S N 3.292 118.898 115.700 -0.156 0.000 2.374 567 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 567 S C 2.210 176.891 174.600 0.134 0.000 1.037 567 S CA 1.199 59.389 58.200 -0.018 0.000 1.024 567 S CB -0.712 62.434 63.200 -0.091 0.000 0.861 567 S HN 0.459 nan 8.310 nan 0.000 0.456 568 V N 1.525 121.654 119.914 0.358 0.000 2.688 568 V HA 0.001 4.120 4.120 -0.001 0.000 0.256 568 V C 1.035 177.217 176.094 0.146 0.000 1.084 568 V CA 1.320 63.780 62.300 0.266 0.000 1.103 568 V CB -0.607 31.406 31.823 0.315 0.000 0.688 568 V HN 0.390 nan 8.190 nan 0.000 0.480 569 L N 0.000 121.316 121.223 0.155 0.000 2.949 569 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 569 L CA 0.000 54.886 54.840 0.077 0.000 0.813 569 L CB 0.000 42.111 42.059 0.087 0.000 0.961 569 L HN 0.000 nan 8.230 nan 0.000 0.502