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 1z3s_1_A DATA FIRST_RESID 280 DATA SEQUENCE EFRDcAEVFK SGHTTNGIYT LTFPNSTEEI KAYcDMEAGG GGWTIIQRRE DATA SEQUENCE DGSVDFQRTW KEYKVGFGNP SGEYWLGNEF VSQLTNQQRY VLKIHLKDWE DATA SEQUENCE GNEAYSLYEH FYLSSEELNY RIHLKGLTGT AGKISSISQP GNDFSTKDGD DATA SEQUENCE NDKCICKcSQ MLTGGWWFDA cGPSNLNGMY YPQRQNTNKF NGIKWYYWKG DATA SEQUENCE SGYSLKATTM MIRPAD 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 280 E HA 0.000 nan 4.350 nan 0.000 0.291 280 E C 0.000 176.199 176.600 -0.668 0.000 1.382 280 E CA 0.000 56.145 56.400 -0.425 0.000 0.976 280 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 281 F N 0.455 120.421 119.950 0.026 0.000 2.588 281 F HA 0.474 5.031 4.527 0.049 0.000 0.314 281 F C 1.437 177.280 175.800 0.071 0.000 1.069 281 F CA -0.943 57.073 58.000 0.027 0.000 0.931 281 F CB 1.979 40.971 39.000 -0.013 0.000 1.260 281 F HN 0.627 nan 8.300 nan 0.000 0.465 282 R N -0.297 120.366 120.500 0.272 0.000 2.223 282 R HA 0.240 4.610 4.340 0.050 0.000 0.198 282 R C -0.921 175.549 176.300 0.284 0.000 0.984 282 R CA 0.839 57.080 56.100 0.235 0.000 1.018 282 R CB -0.207 30.189 30.300 0.161 0.000 0.945 282 R HN 0.724 nan 8.270 nan 0.000 0.479 283 D N -2.020 118.527 120.400 0.246 0.000 2.792 283 D HA 0.053 4.722 4.640 0.050 0.000 0.335 283 D C -0.056 176.286 176.300 0.070 0.000 1.353 283 D CA -0.782 53.343 54.000 0.207 0.000 0.839 283 D CB 0.306 41.250 40.800 0.241 0.000 1.396 283 D HN -0.106 nan 8.370 nan 0.000 0.479 284 c N 0.167 118.786 118.600 0.031 0.000 2.437 284 c HA 0.322 4.921 4.570 0.050 0.000 0.283 284 c C 2.586 176.613 174.090 -0.106 0.000 1.424 284 c CA 1.139 57.410 56.329 -0.098 0.000 1.782 284 c CB -1.667 40.824 42.510 -0.031 0.000 1.833 284 c HN 0.669 nan 8.230 nan 0.000 0.532 285 A N 0.768 123.557 122.820 -0.051 0.000 1.873 285 A HA -0.215 4.134 4.320 0.050 0.000 0.215 285 A C 2.161 179.741 177.584 -0.008 0.000 1.186 285 A CA 1.787 53.777 52.037 -0.079 0.000 0.616 285 A CB -0.623 18.317 19.000 -0.101 0.000 0.823 285 A HN 0.660 nan 8.150 nan 0.000 0.442 286 E N -0.201 120.017 120.200 0.030 0.000 2.106 286 E HA -0.116 4.263 4.350 0.050 0.000 0.192 286 E C 1.822 178.435 176.600 0.022 0.000 0.984 286 E CA 1.260 57.725 56.400 0.108 0.000 0.806 286 E CB -0.120 29.721 29.700 0.236 0.000 0.750 286 E HN 0.296 nan 8.360 nan 0.000 0.458 287 V N 0.814 120.550 119.914 -0.297 0.000 2.295 287 V HA -0.243 3.907 4.120 0.050 0.000 0.246 287 V C 2.110 177.966 176.094 -0.396 0.000 1.049 287 V CA 2.034 63.828 62.300 -0.844 0.000 1.024 287 V CB -0.683 30.453 31.823 -1.144 0.000 0.648 287 V HN 0.391 nan 8.190 nan 0.000 0.447 288 F N 1.206 120.946 119.950 -0.350 0.000 2.171 288 F HA -0.152 4.407 4.527 0.052 0.000 0.300 288 F C 2.208 177.932 175.800 -0.127 0.000 1.090 288 F CA 1.688 59.557 58.000 -0.218 0.000 1.293 288 F CB -0.206 38.678 39.000 -0.194 0.000 1.013 288 F HN 0.016 nan 8.300 nan 0.000 0.486 289 K N -0.096 120.366 120.400 0.102 0.000 2.525 289 K HA -0.020 4.330 4.320 0.050 0.000 0.192 289 K C 1.649 178.250 176.600 0.001 0.000 1.029 289 K CA 0.868 57.189 56.287 0.055 0.000 1.029 289 K CB -0.231 32.328 32.500 0.100 0.000 0.814 289 K HN 0.370 nan 8.250 nan 0.000 0.503 290 S N -1.513 114.191 115.700 0.006 0.000 2.540 290 S HA 0.202 4.702 4.470 0.050 0.000 0.218 290 S C 1.277 175.876 174.600 -0.002 0.000 0.977 290 S CA 0.234 58.490 58.200 0.093 0.000 0.918 290 S CB 0.761 64.157 63.200 0.327 0.000 0.806 290 S HN 0.365 nan 8.310 nan 0.000 0.496 291 G N 0.828 109.533 108.800 -0.157 0.000 2.278 291 G HA2 -0.192 3.798 3.960 0.050 0.000 0.210 291 G HA3 -0.192 3.798 3.960 0.050 0.000 0.210 291 G C -0.220 174.474 174.900 -0.343 0.000 1.000 291 G CA -0.347 44.595 45.100 -0.264 0.000 0.635 291 G HN 0.631 nan 8.290 nan 0.000 0.495 292 H N 1.453 120.369 119.070 -0.257 0.000 3.232 292 H HA 0.509 5.095 4.556 0.049 0.000 0.254 292 H C 1.237 176.391 175.328 -0.290 0.000 1.213 292 H CA 1.180 57.098 56.048 -0.217 0.000 1.503 292 H CB 1.135 30.756 29.762 -0.236 0.000 1.563 292 H HN 0.115 nan 8.280 nan 0.000 0.490 293 T N 1.464 115.907 114.554 -0.184 0.000 3.086 293 T HA -0.004 4.376 4.350 0.050 0.000 0.250 293 T C 0.793 175.516 174.700 0.038 0.000 1.074 293 T CA 0.165 62.156 62.100 -0.180 0.000 0.988 293 T CB 0.123 68.823 68.868 -0.279 0.000 0.988 293 T HN 0.602 nan 8.240 nan 0.000 0.530 294 T N 1.778 116.378 114.554 0.078 0.000 2.875 294 T HA 0.386 4.765 4.350 0.050 0.000 0.284 294 T C 0.131 174.920 174.700 0.149 0.000 0.995 294 T CA -0.792 61.372 62.100 0.107 0.000 1.060 294 T CB 0.444 69.361 68.868 0.082 0.000 0.967 294 T HN 0.054 nan 8.240 nan 0.000 0.476 295 N N 1.976 120.737 118.700 0.101 0.000 2.416 295 N HA 0.560 5.330 4.740 0.050 0.000 0.246 295 N C 0.500 175.949 175.510 -0.102 0.000 1.260 295 N CA 1.155 54.229 53.050 0.040 0.000 0.897 295 N CB 0.651 39.215 38.487 0.129 0.000 1.110 295 N HN 1.110 nan 8.380 nan 0.000 0.439 296 G N -0.480 108.014 108.800 -0.510 0.000 2.369 296 G HA2 0.142 4.132 3.960 0.050 0.000 0.293 296 G HA3 0.142 4.132 3.960 0.050 0.000 0.293 296 G C -1.495 172.942 174.900 -0.771 0.000 1.301 296 G CA -0.916 43.826 45.100 -0.598 0.000 0.913 296 G HN 0.362 nan 8.290 nan 0.000 0.540 297 I N 0.581 120.837 120.570 -0.524 0.000 2.428 297 I HA 0.616 4.816 4.170 0.050 0.000 0.289 297 I C -0.335 175.455 176.117 -0.545 0.000 1.019 297 I CA -0.308 60.776 61.300 -0.360 0.000 1.351 297 I CB 0.764 38.643 38.000 -0.202 0.000 1.412 297 I HN 0.453 nan 8.210 nan 0.000 0.513 298 Y N 2.512 122.705 120.300 -0.178 0.000 2.545 298 Y HA 0.481 5.061 4.550 0.050 0.000 0.348 298 Y C 0.204 176.043 175.900 -0.102 0.000 1.002 298 Y CA -0.913 57.093 58.100 -0.156 0.000 1.039 298 Y CB 1.946 40.275 38.460 -0.218 0.000 1.271 298 Y HN 0.339 nan 8.280 nan 0.000 0.467 299 T N 4.400 119.026 114.554 0.119 0.000 2.733 299 T HA 0.543 4.923 4.350 0.050 0.000 0.294 299 T C -0.340 174.440 174.700 0.133 0.000 0.956 299 T CA -0.436 61.708 62.100 0.073 0.000 0.987 299 T CB -0.184 68.721 68.868 0.062 0.000 0.920 299 T HN 0.291 nan 8.240 nan 0.000 0.470 300 L N 2.885 124.133 121.223 0.042 0.000 2.332 300 L HA 0.741 5.111 4.340 0.050 0.000 0.269 300 L C 0.754 177.659 176.870 0.058 0.000 1.016 300 L CA -1.110 53.777 54.840 0.079 0.000 0.809 300 L CB 1.802 43.860 42.059 -0.002 0.000 1.280 300 L HN 0.607 nan 8.230 nan 0.000 0.447 301 T N -2.252 112.399 114.554 0.161 0.000 2.863 301 T HA 0.538 4.918 4.350 0.050 0.000 0.285 301 T C -0.440 174.477 174.700 0.363 0.000 1.009 301 T CA -0.563 61.668 62.100 0.219 0.000 0.989 301 T CB 0.955 69.920 68.868 0.162 0.000 1.004 301 T HN 0.154 nan 8.240 nan 0.000 0.455 302 F N 3.970 124.075 119.950 0.258 0.000 2.553 302 F HA 0.315 4.872 4.527 0.051 0.000 0.356 302 F C -1.304 174.605 175.800 0.182 0.000 1.142 302 F CA -1.277 56.919 58.000 0.327 0.000 1.322 302 F CB 0.768 39.907 39.000 0.233 0.000 1.126 302 F HN 0.452 nan 8.300 nan 0.000 0.599 303 P HA 0.150 nan 4.420 nan 0.000 0.279 303 P C -0.232 177.174 177.300 0.177 0.000 1.252 303 P CA 0.245 63.444 63.100 0.165 0.000 0.811 303 P CB 0.621 32.363 31.700 0.069 0.000 1.035 304 N N -1.695 117.076 118.700 0.119 0.000 2.721 304 N HA -0.171 4.599 4.740 0.050 0.000 0.249 304 N C 0.061 175.634 175.510 0.104 0.000 1.072 304 N CA 1.306 54.414 53.050 0.096 0.000 0.710 304 N CB -2.075 36.463 38.487 0.086 0.000 0.993 304 N HN 0.847 nan 8.380 nan 0.000 0.547 305 S N -3.084 112.689 115.700 0.121 0.000 2.643 305 S HA 0.693 5.193 4.470 0.050 0.000 0.266 305 S C 0.489 175.151 174.600 0.104 0.000 1.130 305 S CA 1.047 59.303 58.200 0.093 0.000 0.817 305 S CB 1.023 64.268 63.200 0.076 0.000 1.107 305 S HN 1.229 nan 8.310 nan 0.000 0.471 306 T N 0.504 115.094 114.554 0.060 0.000 3.023 306 T HA 0.292 4.672 4.350 0.050 0.000 0.253 306 T C 0.347 175.089 174.700 0.069 0.000 1.038 306 T CA 0.330 62.467 62.100 0.061 0.000 0.962 306 T CB -0.418 68.468 68.868 0.029 0.000 1.018 306 T HN 0.594 nan 8.240 nan 0.000 0.521 307 E N 1.594 121.822 120.200 0.047 0.000 2.392 307 E HA 0.107 4.486 4.350 0.050 0.000 0.264 307 E C -0.354 176.394 176.600 0.246 0.000 1.024 307 E CA 0.017 56.440 56.400 0.038 0.000 0.903 307 E CB 0.580 30.139 29.700 -0.234 0.000 0.963 307 E HN 0.517 nan 8.360 nan 0.000 0.432 308 E N 2.747 123.051 120.200 0.173 0.000 2.254 308 E HA 0.515 4.895 4.350 0.050 0.000 0.258 308 E C -0.558 176.119 176.600 0.128 0.000 1.033 308 E CA -0.962 55.530 56.400 0.152 0.000 0.893 308 E CB 1.567 31.309 29.700 0.070 0.000 1.204 308 E HN 0.344 nan 8.360 nan 0.000 0.425 309 I N 1.028 121.574 120.570 -0.039 0.000 2.743 309 I HA 0.136 4.336 4.170 0.050 0.000 0.292 309 I C -1.635 174.362 176.117 -0.201 0.000 1.343 309 I CA -0.703 60.495 61.300 -0.170 0.000 1.038 309 I CB 1.978 39.664 38.000 -0.524 0.000 1.311 309 I HN 0.502 nan 8.210 nan 0.000 0.426 310 K N 6.264 126.571 120.400 -0.154 0.000 2.253 310 K HA 0.761 5.111 4.320 0.050 0.000 0.277 310 K C -0.448 176.057 176.600 -0.159 0.000 1.053 310 K CA -0.430 55.775 56.287 -0.137 0.000 0.892 310 K CB 1.854 34.278 32.500 -0.126 0.000 1.102 310 K HN 0.593 nan 8.250 nan 0.000 0.469 311 A N 2.904 125.664 122.820 -0.101 0.000 2.430 311 A HA 0.478 4.827 4.320 0.050 0.000 0.300 311 A C -1.829 175.799 177.584 0.074 0.000 1.124 311 A CA -0.735 51.304 52.037 0.003 0.000 0.766 311 A CB 0.877 19.896 19.000 0.031 0.000 1.328 311 A HN 0.691 nan 8.150 nan 0.000 0.424 312 Y N 0.155 120.506 120.300 0.085 0.000 2.330 312 Y HA 0.505 5.084 4.550 0.049 0.000 0.336 312 Y C -0.466 175.535 175.900 0.169 0.000 1.036 312 Y CA -0.725 57.436 58.100 0.102 0.000 1.125 312 Y CB 1.216 39.738 38.460 0.104 0.000 1.194 312 Y HN 0.673 nan 8.280 nan 0.000 0.469 313 c N 5.942 124.435 118.600 -0.178 0.000 2.281 313 c HA 0.236 4.836 4.570 0.050 0.000 0.325 313 c C -0.399 173.708 174.090 0.029 0.000 1.282 313 c CA -0.955 55.382 56.329 0.014 0.000 1.640 313 c CB 0.053 42.547 42.510 -0.025 0.000 2.288 313 c HN 0.730 nan 8.230 nan 0.000 0.507 314 D N 4.002 124.566 120.400 0.274 0.000 2.428 314 D HA 0.228 4.898 4.640 0.050 0.000 0.221 314 D C 0.667 177.116 176.300 0.249 0.000 1.123 314 D CA -0.238 53.951 54.000 0.316 0.000 0.869 314 D CB 0.706 41.693 40.800 0.311 0.000 1.032 314 D HN 0.388 nan 8.370 nan 0.000 0.506 315 M N 2.163 121.876 119.600 0.187 0.000 2.502 315 M HA 0.111 4.621 4.480 0.050 0.000 0.243 315 M C 1.101 177.512 176.300 0.186 0.000 1.130 315 M CA 0.392 55.810 55.300 0.197 0.000 1.055 315 M CB -0.138 32.626 32.600 0.274 0.000 1.457 315 M HN 0.362 nan 8.290 nan 0.000 0.488 316 E N 0.851 121.147 120.200 0.160 0.000 2.364 316 E HA 0.227 4.607 4.350 0.050 0.000 0.196 316 E C 0.514 177.169 176.600 0.091 0.000 0.990 316 E CA -0.075 56.396 56.400 0.119 0.000 0.886 316 E CB 0.417 30.174 29.700 0.095 0.000 0.866 316 E HN 0.337 nan 8.360 nan 0.000 0.493 317 A N 1.671 124.556 122.820 0.109 0.000 2.545 317 A HA 0.416 4.766 4.320 0.050 0.000 0.297 317 A C 0.716 178.388 177.584 0.146 0.000 1.340 317 A CA 0.439 52.507 52.037 0.051 0.000 1.016 317 A CB -0.946 18.006 19.000 -0.079 0.000 1.122 317 A HN 0.204 nan 8.150 nan 0.000 0.537 318 G N 1.724 110.567 108.800 0.071 0.000 2.344 318 G HA2 0.200 4.190 3.960 0.050 0.000 0.204 318 G HA3 0.200 4.190 3.960 0.050 0.000 0.204 318 G C 1.475 176.431 174.900 0.094 0.000 0.347 318 G CA 0.930 46.074 45.100 0.073 0.000 1.000 318 G HN 2.652 nan 8.290 nan 0.000 0.408 319 G N 1.092 109.880 108.800 -0.021 0.000 2.498 319 G HA2 0.287 4.277 3.960 0.050 0.000 0.229 319 G HA3 0.287 4.277 3.960 0.050 0.000 0.229 319 G C 1.842 176.467 174.900 -0.458 0.000 1.156 319 G CA 0.961 45.950 45.100 -0.185 0.000 0.680 319 G HN 3.211 nan 8.290 nan 0.000 0.512 320 G N -0.946 107.671 108.800 -0.304 0.000 2.693 320 G HA2 0.427 4.416 3.960 0.050 0.000 0.226 320 G HA3 0.427 4.416 3.960 0.050 0.000 0.226 320 G C 1.457 175.851 174.900 -0.842 0.000 1.354 320 G CA 1.598 46.436 45.100 -0.437 0.000 0.873 320 G HN 2.601 nan 8.290 nan 0.000 0.562 321 G N -2.290 106.129 108.800 -0.635 0.000 2.162 321 G HA2 -0.229 3.761 3.960 0.050 0.000 0.260 321 G HA3 -0.229 3.761 3.960 0.050 0.000 0.260 321 G C 0.517 175.207 174.900 -0.349 0.000 0.976 321 G CA 1.093 45.897 45.100 -0.493 0.000 0.655 321 G HN 1.525 nan 8.290 nan 0.000 0.533 322 W N 0.809 122.054 121.300 -0.091 0.000 2.266 322 W HA 0.535 5.221 4.660 0.043 0.000 0.317 322 W C 0.600 177.138 176.519 0.031 0.000 1.310 322 W CA -0.133 57.199 57.345 -0.022 0.000 1.207 322 W CB 0.855 30.301 29.460 -0.024 0.000 1.199 322 W HN 0.005 nan 8.180 nan 0.000 0.544 323 T N 5.701 120.441 114.554 0.310 0.000 2.753 323 T HA 0.284 4.664 4.350 0.050 0.000 0.297 323 T C 0.192 175.012 174.700 0.200 0.000 0.981 323 T CA -0.670 61.566 62.100 0.227 0.000 0.956 323 T CB 0.174 69.157 68.868 0.192 0.000 0.936 323 T HN 0.027 nan 8.240 nan 0.000 0.463 324 I N 5.203 125.903 120.570 0.216 0.000 2.556 324 I HA 0.150 4.349 4.170 0.050 0.000 0.284 324 I C 1.493 177.577 176.117 -0.055 0.000 1.114 324 I CA -0.053 61.308 61.300 0.102 0.000 1.418 324 I CB 0.599 38.722 38.000 0.204 0.000 1.394 324 I HN 0.732 nan 8.210 nan 0.000 0.552 325 I N 2.903 123.324 120.570 -0.248 0.000 4.139 325 I HA 0.243 4.442 4.170 0.050 0.000 0.335 325 I C -0.039 175.623 176.117 -0.758 0.000 1.327 325 I CA -0.093 60.929 61.300 -0.462 0.000 1.112 325 I CB 0.486 38.243 38.000 -0.405 0.000 1.058 325 I HN 0.659 nan 8.210 nan 0.000 0.396 326 Q N 1.259 120.706 119.800 -0.589 0.000 2.574 326 Q HA 0.513 4.883 4.340 0.050 0.000 0.265 326 Q C -1.355 174.508 176.000 -0.229 0.000 0.975 326 Q CA -0.714 54.851 55.803 -0.396 0.000 0.923 326 Q CB 1.346 30.117 28.738 0.055 0.000 1.518 326 Q HN 0.319 nan 8.270 nan 0.000 0.401 327 R N 1.731 122.170 120.500 -0.103 0.000 2.626 327 R HA 0.706 5.076 4.340 0.050 0.000 0.274 327 R C -1.328 175.023 176.300 0.084 0.000 1.031 327 R CA -0.726 55.370 56.100 -0.007 0.000 0.898 327 R CB 1.408 31.715 30.300 0.011 0.000 1.222 327 R HN 0.801 nan 8.270 nan 0.000 0.455 328 R N 2.035 122.557 120.500 0.038 0.000 2.686 328 R HA 0.271 4.640 4.340 0.050 0.000 0.283 328 R C -0.119 176.224 176.300 0.072 0.000 0.978 328 R CA -0.458 55.676 56.100 0.056 0.000 0.897 328 R CB 1.864 32.182 30.300 0.031 0.000 1.192 328 R HN 0.994 nan 8.270 nan 0.000 0.457 329 E N -0.587 119.667 120.200 0.090 0.000 1.974 329 E HA 0.016 4.395 4.350 0.050 0.000 0.196 329 E C -1.247 175.354 176.600 0.002 0.000 0.972 329 E CA -0.284 56.155 56.400 0.065 0.000 1.303 329 E CB 0.223 29.924 29.700 0.002 0.000 3.584 329 E HN 0.434 nan 8.360 nan 0.000 0.907 330 D N -0.769 119.536 120.400 -0.158 0.000 3.814 330 D HA -0.002 4.668 4.640 0.050 0.000 0.219 330 D C -0.179 176.008 176.300 -0.188 0.000 1.296 330 D CA 1.106 54.851 54.000 -0.426 0.000 0.799 330 D CB -0.718 39.528 40.800 -0.924 0.000 0.437 330 D HN 0.492 nan 8.370 nan 0.000 0.185 331 G N 1.714 110.450 108.800 -0.107 0.000 4.530 331 G HA2 0.359 4.349 3.960 0.050 0.000 0.284 331 G HA3 0.359 4.349 3.960 0.050 0.000 0.284 331 G C -0.015 174.877 174.900 -0.013 0.000 1.008 331 G CA 0.401 45.480 45.100 -0.036 0.000 0.770 331 G HN 0.685 nan 8.290 nan 0.000 0.424 332 S N -0.413 115.248 115.700 -0.064 0.000 4.604 332 S HA -0.152 4.347 4.470 0.050 0.000 0.319 332 S C 1.355 176.001 174.600 0.077 0.000 0.589 332 S CA 0.567 58.765 58.200 -0.004 0.000 1.239 332 S CB -0.009 63.164 63.200 -0.044 0.000 2.279 332 S HN 0.329 nan 8.310 nan 0.000 0.322 333 V N 2.625 122.648 119.914 0.181 0.000 3.635 333 V HA 0.175 4.324 4.120 0.050 0.000 0.266 333 V C 0.320 176.467 176.094 0.088 0.000 1.316 333 V CA 0.714 63.103 62.300 0.149 0.000 1.060 333 V CB -0.233 31.710 31.823 0.200 0.000 0.820 333 V HN 1.043 nan 8.190 nan 0.000 0.447 334 D N -0.627 119.883 120.400 0.183 0.000 4.874 334 D HA -0.198 4.472 4.640 0.050 0.000 0.228 334 D C -0.374 175.952 176.300 0.043 0.000 1.423 334 D CA 0.264 54.331 54.000 0.111 0.000 1.130 334 D CB -1.443 39.347 40.800 -0.016 0.000 0.564 334 D HN 0.268 nan 8.370 nan 0.000 0.272 335 F N 1.729 121.700 119.950 0.035 0.000 2.664 335 F HA 0.178 4.735 4.527 0.049 0.000 0.303 335 F C 1.775 177.599 175.800 0.039 0.000 1.092 335 F CA -0.153 57.886 58.000 0.065 0.000 1.305 335 F CB 0.469 39.617 39.000 0.246 0.000 1.054 335 F HN 0.292 nan 8.300 nan 0.000 0.565 336 Q N 1.776 121.633 119.800 0.096 0.000 3.247 336 Q HA 0.131 4.501 4.340 0.050 0.000 0.326 336 Q C -0.085 175.897 176.000 -0.029 0.000 1.402 336 Q CA -0.243 55.613 55.803 0.088 0.000 0.994 336 Q CB 0.172 28.948 28.738 0.064 0.000 1.647 336 Q HN 0.092 nan 8.270 nan 0.000 0.523 337 R N 0.173 120.607 120.500 -0.110 0.000 2.596 337 R HA 0.330 4.699 4.340 0.050 0.000 0.267 337 R C 0.735 177.064 176.300 0.048 0.000 1.026 337 R CA -0.355 55.567 56.100 -0.298 0.000 1.087 337 R CB 0.178 29.800 30.300 -1.131 0.000 1.132 337 R HN 0.295 nan 8.270 nan 0.000 0.531 338 T N -2.548 112.019 114.554 0.022 0.000 2.726 338 T HA 0.004 4.384 4.350 0.050 0.000 0.294 338 T C 1.219 176.109 174.700 0.317 0.000 1.013 338 T CA -0.698 61.508 62.100 0.176 0.000 0.996 338 T CB 0.791 69.739 68.868 0.134 0.000 1.016 338 T HN 0.688 nan 8.240 nan 0.000 0.529 339 W N 1.128 122.548 121.300 0.199 0.000 2.358 339 W HA -0.133 4.556 4.660 0.048 0.000 0.303 339 W C 2.101 178.777 176.519 0.261 0.000 1.208 339 W CA 1.645 59.141 57.345 0.252 0.000 1.274 339 W CB -0.273 29.302 29.460 0.192 0.000 1.138 339 W HN 0.861 nan 8.180 nan 0.000 0.515 340 K N 0.635 121.212 120.400 0.295 0.000 2.026 340 K HA -0.227 4.123 4.320 0.050 0.000 0.208 340 K C 1.945 178.613 176.600 0.114 0.000 1.048 340 K CA 2.202 58.606 56.287 0.194 0.000 0.929 340 K CB -0.334 32.287 32.500 0.202 0.000 0.713 340 K HN 0.139 nan 8.250 nan 0.000 0.439 341 E N -0.677 119.583 120.200 0.101 0.000 2.077 341 E HA -0.206 4.174 4.350 0.050 0.000 0.193 341 E C 1.858 178.587 176.600 0.216 0.000 0.989 341 E CA 1.313 57.766 56.400 0.089 0.000 0.800 341 E CB -0.145 29.482 29.700 -0.122 0.000 0.746 341 E HN 0.376 nan 8.360 nan 0.000 0.452 342 Y N 1.093 121.455 120.300 0.104 0.000 2.509 342 Y HA -0.103 4.477 4.550 0.050 0.000 0.293 342 Y C 2.285 178.166 175.900 -0.031 0.000 1.133 342 Y CA 1.014 59.142 58.100 0.046 0.000 1.283 342 Y CB 0.103 38.426 38.460 -0.228 0.000 1.001 342 Y HN -0.089 nan 8.280 nan 0.000 0.555 343 K N 0.088 120.481 120.400 -0.010 0.000 2.076 343 K HA -0.079 4.271 4.320 0.050 0.000 0.204 343 K C 1.684 178.324 176.600 0.067 0.000 1.051 343 K CA 1.626 57.861 56.287 -0.086 0.000 0.949 343 K CB -0.053 32.432 32.500 -0.024 0.000 0.726 343 K HN 0.243 nan 8.250 nan 0.000 0.443 344 V N -2.609 117.386 119.914 0.135 0.000 3.660 344 V HA 0.394 4.544 4.120 0.050 0.000 0.276 344 V C 0.394 176.579 176.094 0.151 0.000 1.317 344 V CA 0.230 62.626 62.300 0.161 0.000 1.097 344 V CB -0.280 31.626 31.823 0.138 0.000 0.863 344 V HN 0.406 nan 8.190 nan 0.000 0.438 345 G N 0.938 109.850 108.800 0.187 0.000 2.675 345 G HA2 0.166 4.156 3.960 0.050 0.000 0.686 345 G HA3 0.166 4.156 3.960 0.050 0.000 0.686 345 G C -0.990 174.000 174.900 0.149 0.000 1.215 345 G CA -0.335 44.827 45.100 0.103 0.000 0.777 345 G HN 1.797 nan 8.290 nan 0.000 0.638 346 F N -0.910 119.059 119.950 0.031 0.000 2.741 346 F HA 0.908 5.464 4.527 0.050 0.000 0.313 346 F C 0.768 176.552 175.800 -0.025 0.000 1.153 346 F CA -0.194 57.768 58.000 -0.062 0.000 0.931 346 F CB 1.068 39.943 39.000 -0.208 0.000 1.335 346 F HN 2.519 nan 8.300 nan 0.000 0.460 347 G N 1.214 110.125 108.800 0.186 0.000 2.725 347 G HA2 -0.050 3.940 3.960 0.050 0.000 0.220 347 G HA3 -0.050 3.940 3.960 0.050 0.000 0.220 347 G C -1.772 173.153 174.900 0.042 0.000 1.357 347 G CA -0.359 44.813 45.100 0.120 0.000 0.866 347 G HN 1.210 nan 8.290 nan 0.000 0.548 348 N N 0.290 118.998 118.700 0.013 0.000 2.284 348 N HA 0.521 5.291 4.740 0.050 0.000 0.300 348 N C -1.680 173.627 175.510 -0.339 0.000 1.047 348 N CA -1.786 51.189 53.050 -0.124 0.000 0.821 348 N CB 2.457 40.902 38.487 -0.071 0.000 1.337 348 N HN 0.076 nan 8.380 nan 0.000 0.482 349 P HA -0.044 nan 4.420 nan 0.000 0.218 349 P C 0.907 178.008 177.300 -0.332 0.000 1.146 349 P CA 1.177 63.699 63.100 -0.964 0.000 0.813 349 P CB 0.388 31.744 31.700 -0.572 0.000 0.778 350 S N -1.586 114.022 115.700 -0.153 0.000 2.428 350 S HA 0.066 4.566 4.470 0.050 0.000 0.230 350 S C 1.428 175.989 174.600 -0.066 0.000 1.014 350 S CA 1.242 59.413 58.200 -0.048 0.000 0.957 350 S CB -0.528 62.657 63.200 -0.024 0.000 0.784 350 S HN 0.284 nan 8.310 nan 0.000 0.499 351 G N 0.584 109.367 108.800 -0.029 0.000 3.407 351 G HA2 0.401 4.391 3.960 0.050 0.000 0.187 351 G HA3 0.401 4.391 3.960 0.050 0.000 0.187 351 G C -1.029 173.960 174.900 0.148 0.000 1.262 351 G CA -0.572 44.545 45.100 0.028 0.000 0.808 351 G HN 0.260 nan 8.290 nan 0.000 0.687 352 E N 0.240 120.552 120.200 0.186 0.000 2.283 352 E HA 0.505 4.884 4.350 0.050 0.000 0.278 352 E C -1.183 175.670 176.600 0.423 0.000 1.027 352 E CA -0.116 56.474 56.400 0.316 0.000 0.843 352 E CB 1.439 31.349 29.700 0.349 0.000 1.062 352 E HN 0.510 nan 8.360 nan 0.000 0.401 353 Y N -0.784 119.630 120.300 0.190 0.000 2.779 353 Y HA 0.246 4.827 4.550 0.051 0.000 0.340 353 Y C -1.093 174.789 175.900 -0.030 0.000 1.252 353 Y CA -1.174 56.910 58.100 -0.027 0.000 1.072 353 Y CB 0.610 39.018 38.460 -0.087 0.000 1.343 353 Y HN 0.683 nan 8.280 nan 0.000 0.450 354 W N 1.909 122.818 121.300 -0.652 0.000 2.868 354 W HA 0.166 4.854 4.660 0.047 0.000 0.320 354 W C 0.608 176.889 176.519 -0.395 0.000 1.076 354 W CA 0.679 57.613 57.345 -0.685 0.000 1.576 354 W CB 0.747 29.447 29.460 -1.267 0.000 1.030 354 W HN 0.903 nan 8.180 nan 0.000 0.558 355 L N 1.204 122.289 121.223 -0.231 0.000 3.412 355 L HA -0.245 4.125 4.340 0.050 0.000 0.253 355 L C 0.202 176.959 176.870 -0.189 0.000 4.367 355 L CA 3.160 57.919 54.840 -0.134 0.000 0.793 355 L CB -1.597 40.310 42.059 -0.254 0.000 3.488 355 L HN 0.348 nan 8.230 nan 0.000 0.786 356 G N -2.052 106.513 108.800 -0.392 0.000 2.462 356 G HA2 0.095 4.085 3.960 0.050 0.000 0.424 356 G HA3 0.095 4.085 3.960 0.050 0.000 0.424 356 G C -0.043 174.755 174.900 -0.171 0.000 1.573 356 G CA -0.022 45.017 45.100 -0.102 0.000 0.913 356 G HN 0.406 nan 8.290 nan 0.000 0.672 357 N N 0.166 118.762 118.700 -0.173 0.000 2.270 357 N HA -0.065 4.704 4.740 0.050 0.000 0.181 357 N C 1.960 177.094 175.510 -0.626 0.000 1.016 357 N CA 1.340 54.045 53.050 -0.576 0.000 0.870 357 N CB 0.086 37.851 38.487 -1.204 0.000 0.979 357 N HN 0.717 nan 8.380 nan 0.000 0.431 358 E N 0.530 120.567 120.200 -0.272 0.000 2.047 358 E HA -0.098 4.282 4.350 0.050 0.000 0.191 358 E C 1.718 178.429 176.600 0.184 0.000 0.987 358 E CA 0.780 57.243 56.400 0.106 0.000 0.799 358 E CB -0.461 29.443 29.700 0.341 0.000 0.752 358 E HN 0.273 nan 8.360 nan 0.000 0.449 359 F N 0.190 120.113 119.950 -0.046 0.000 2.075 359 F HA -0.154 4.404 4.527 0.052 0.000 0.297 359 F C 2.087 177.711 175.800 -0.294 0.000 1.113 359 F CA 1.484 59.227 58.000 -0.427 0.000 1.218 359 F CB -0.591 37.978 39.000 -0.719 0.000 0.984 359 F HN -0.059 nan 8.300 nan 0.000 0.472 360 V N -0.561 119.185 119.914 -0.281 0.000 2.332 360 V HA -0.318 3.832 4.120 0.050 0.000 0.248 360 V C 2.678 178.588 176.094 -0.306 0.000 1.055 360 V CA 2.079 64.176 62.300 -0.339 0.000 1.038 360 V CB -1.152 30.572 31.823 -0.166 0.000 0.651 360 V HN 0.522 nan 8.190 nan 0.000 0.450 361 S N -1.107 114.488 115.700 -0.176 0.000 2.368 361 S HA -0.252 4.248 4.470 0.050 0.000 0.225 361 S C 2.037 176.604 174.600 -0.056 0.000 1.030 361 S CA 1.786 59.964 58.200 -0.036 0.000 0.999 361 S CB -0.178 63.131 63.200 0.181 0.000 0.844 361 S HN 0.699 nan 8.310 nan 0.000 0.459 362 Q N 0.192 119.930 119.800 -0.105 0.000 2.046 362 Q HA -0.018 4.352 4.340 0.050 0.000 0.200 362 Q C 2.312 178.189 176.000 -0.205 0.000 0.975 362 Q CA 1.226 56.974 55.803 -0.092 0.000 0.836 362 Q CB -0.283 28.438 28.738 -0.028 0.000 0.896 362 Q HN 0.496 nan 8.270 nan 0.000 0.428 363 L N 0.636 121.584 121.223 -0.459 0.000 1.976 363 L HA -0.183 4.187 4.340 0.050 0.000 0.209 363 L C 2.660 179.385 176.870 -0.240 0.000 1.071 363 L CA 1.905 56.470 54.840 -0.458 0.000 0.746 363 L CB -0.852 40.703 42.059 -0.841 0.000 0.890 363 L HN 0.420 nan 8.230 nan 0.000 0.432 364 T N -4.049 110.294 114.554 -0.351 0.000 3.077 364 T HA -0.149 4.231 4.350 0.050 0.000 0.269 364 T C 1.170 175.899 174.700 0.048 0.000 1.146 364 T CA 1.578 63.612 62.100 -0.109 0.000 1.091 364 T CB -0.510 68.237 68.868 -0.202 0.000 0.892 364 T HN 0.340 nan 8.240 nan 0.000 0.533 365 N N -0.022 118.676 118.700 -0.004 0.000 2.254 365 N HA 0.178 4.947 4.740 0.050 0.000 0.190 365 N C 1.734 177.240 175.510 -0.007 0.000 1.107 365 N CA -0.125 52.908 53.050 -0.028 0.000 0.869 365 N CB 0.111 38.591 38.487 -0.012 0.000 0.983 365 N HN 0.442 nan 8.380 nan 0.000 0.487 366 Q N 0.466 120.288 119.800 0.037 0.000 2.212 366 Q HA 0.004 4.374 4.340 0.050 0.000 0.199 366 Q C -0.068 175.960 176.000 0.047 0.000 0.950 366 Q CA 0.751 56.578 55.803 0.040 0.000 0.863 366 Q CB 0.385 29.154 28.738 0.051 0.000 0.944 366 Q HN 0.417 nan 8.270 nan 0.000 0.465 367 Q N -1.303 118.565 119.800 0.113 0.000 2.575 367 Q HA 0.380 4.750 4.340 0.050 0.000 0.290 367 Q C -1.417 174.650 176.000 0.111 0.000 0.963 367 Q CA -0.986 54.838 55.803 0.034 0.000 0.783 367 Q CB 0.852 29.550 28.738 -0.067 0.000 1.467 367 Q HN -0.068 nan 8.270 nan 0.000 0.402 368 R N 1.168 121.673 120.500 0.008 0.000 2.404 368 R HA 0.250 4.620 4.340 0.050 0.000 0.315 368 R C -1.048 175.326 176.300 0.124 0.000 1.032 368 R CA 0.383 56.566 56.100 0.138 0.000 0.992 368 R CB 0.080 30.278 30.300 -0.170 0.000 0.959 368 R HN 0.436 nan 8.270 nan 0.000 0.428 369 Y N 0.888 121.394 120.300 0.343 0.000 2.528 369 Y HA 0.388 4.965 4.550 0.046 0.000 0.335 369 Y C 0.325 176.429 175.900 0.340 0.000 1.093 369 Y CA -0.887 57.371 58.100 0.264 0.000 1.134 369 Y CB 1.727 40.336 38.460 0.249 0.000 1.253 369 Y HN 0.189 nan 8.280 nan 0.000 0.478 370 V N 3.336 123.504 119.914 0.423 0.000 2.630 370 V HA 0.392 4.542 4.120 0.050 0.000 0.305 370 V C -1.074 175.241 176.094 0.369 0.000 1.046 370 V CA -0.799 61.728 62.300 0.378 0.000 0.934 370 V CB 1.863 33.866 31.823 0.301 0.000 1.003 370 V HN 0.486 nan 8.190 nan 0.000 0.451 371 L N 4.838 126.219 121.223 0.264 0.000 2.325 371 L HA 0.614 4.984 4.340 0.050 0.000 0.281 371 L C -0.538 176.393 176.870 0.103 0.000 1.004 371 L CA -0.147 54.694 54.840 0.001 0.000 0.823 371 L CB 1.320 43.100 42.059 -0.466 0.000 1.236 371 L HN 0.657 nan 8.230 nan 0.000 0.415 372 K N 5.894 126.275 120.400 -0.031 0.000 2.358 372 K HA 0.606 4.956 4.320 0.050 0.000 0.260 372 K C -1.493 174.989 176.600 -0.196 0.000 0.956 372 K CA -0.472 55.736 56.287 -0.133 0.000 0.834 372 K CB 1.073 33.276 32.500 -0.495 0.000 1.102 372 K HN 0.715 nan 8.250 nan 0.000 0.431 373 I N 4.485 124.970 120.570 -0.141 0.000 2.354 373 I HA 0.184 4.384 4.170 0.050 0.000 0.286 373 I C -0.285 175.676 176.117 -0.260 0.000 1.007 373 I CA -0.853 60.302 61.300 -0.241 0.000 1.167 373 I CB 1.114 38.880 38.000 -0.389 0.000 1.320 373 I HN 0.581 nan 8.210 nan 0.000 0.458 374 H N 7.793 126.679 119.070 -0.307 0.000 2.467 374 H HA 0.594 5.179 4.556 0.050 0.000 0.326 374 H C -1.365 173.788 175.328 -0.291 0.000 1.094 374 H CA -0.344 55.532 56.048 -0.286 0.000 1.253 374 H CB 1.446 31.048 29.762 -0.267 0.000 1.439 374 H HN 0.472 nan 8.280 nan 0.000 0.479 375 L N 4.242 125.100 121.223 -0.609 0.000 2.354 375 L HA 0.517 4.886 4.340 0.050 0.000 0.269 375 L C -0.393 176.338 176.870 -0.231 0.000 1.005 375 L CA -0.910 53.720 54.840 -0.350 0.000 0.819 375 L CB 2.258 44.085 42.059 -0.386 0.000 1.311 375 L HN 0.448 nan 8.230 nan 0.000 0.423 376 K N 1.141 121.568 120.400 0.045 0.000 2.427 376 K HA 0.429 4.779 4.320 0.050 0.000 0.252 376 K C -1.464 175.211 176.600 0.125 0.000 0.931 376 K CA -0.914 55.438 56.287 0.108 0.000 0.793 376 K CB 2.489 34.993 32.500 0.007 0.000 1.211 376 K HN 0.641 nan 8.250 nan 0.000 0.426 377 D N -0.169 120.314 120.400 0.139 0.000 2.549 377 D HA 0.170 4.840 4.640 0.050 0.000 0.270 377 D C 0.189 176.445 176.300 -0.073 0.000 1.181 377 D CA -0.647 53.355 54.000 0.004 0.000 1.070 377 D CB 0.345 40.981 40.800 -0.274 0.000 1.154 377 D HN 0.517 nan 8.370 nan 0.000 0.602 378 W N -1.098 120.337 121.300 0.226 0.000 3.256 378 W HA 0.195 4.885 4.660 0.050 0.000 0.269 378 W C 0.976 177.553 176.519 0.096 0.000 1.310 378 W CA -0.107 57.320 57.345 0.137 0.000 1.673 378 W CB 0.239 29.750 29.460 0.086 0.000 1.115 378 W HN 0.358 nan 8.180 nan 0.000 0.686 379 E N -0.392 119.943 120.200 0.225 0.000 2.463 379 E HA 0.216 4.595 4.350 0.050 0.000 0.193 379 E C 1.699 178.356 176.600 0.096 0.000 1.041 379 E CA 0.591 57.073 56.400 0.138 0.000 0.879 379 E CB 0.171 29.915 29.700 0.073 0.000 0.997 379 E HN 0.087 nan 8.360 nan 0.000 0.478 380 G N 0.897 109.752 108.800 0.091 0.000 2.143 380 G HA2 -0.261 3.729 3.960 0.050 0.000 0.249 380 G HA3 -0.261 3.729 3.960 0.050 0.000 0.249 380 G C -0.100 174.851 174.900 0.086 0.000 0.981 380 G CA -0.131 45.013 45.100 0.074 0.000 0.665 380 G HN 0.212 nan 8.290 nan 0.000 0.528 381 N N 0.620 119.387 118.700 0.113 0.000 2.492 381 N HA 0.575 5.344 4.740 0.050 0.000 0.289 381 N C -0.117 175.561 175.510 0.279 0.000 1.133 381 N CA -0.127 53.032 53.050 0.182 0.000 0.961 381 N CB 1.270 39.879 38.487 0.202 0.000 1.186 381 N HN 0.536 nan 8.380 nan 0.000 0.493 382 E N -0.097 120.214 120.200 0.184 0.000 2.369 382 E HA 0.800 5.179 4.350 0.050 0.000 0.270 382 E C -1.092 175.273 176.600 -0.391 0.000 0.909 382 E CA -1.073 55.294 56.400 -0.056 0.000 0.775 382 E CB 2.459 32.150 29.700 -0.015 0.000 1.270 382 E HN 0.643 nan 8.360 nan 0.000 0.445 383 A N 1.100 123.367 122.820 -0.922 0.000 2.581 383 A HA 0.742 5.092 4.320 0.050 0.000 0.290 383 A C -2.090 174.991 177.584 -0.839 0.000 1.119 383 A CA -0.729 50.717 52.037 -0.985 0.000 0.670 383 A CB 1.226 19.132 19.000 -1.824 0.000 1.280 383 A HN 0.649 nan 8.150 nan 0.000 0.425 384 Y N -1.546 118.338 120.300 -0.694 0.000 2.581 384 Y HA 0.842 5.421 4.550 0.049 0.000 0.337 384 Y C -0.687 175.005 175.900 -0.346 0.000 1.108 384 Y CA -0.880 56.903 58.100 -0.527 0.000 1.033 384 Y CB 1.104 39.342 38.460 -0.370 0.000 1.318 384 Y HN 0.598 nan 8.280 nan 0.000 0.459 385 S N 2.460 117.994 115.700 -0.276 0.000 2.536 385 S HA 0.784 5.284 4.470 0.050 0.000 0.298 385 S C -1.882 172.719 174.600 0.003 0.000 1.083 385 S CA -0.634 57.450 58.200 -0.193 0.000 0.995 385 S CB 1.703 64.966 63.200 0.105 0.000 1.058 385 S HN 0.778 nan 8.310 nan 0.000 0.488 386 L N 2.845 124.012 121.223 -0.093 0.000 2.455 386 L HA 0.624 4.994 4.340 0.050 0.000 0.264 386 L C -2.189 174.594 176.870 -0.146 0.000 0.968 386 L CA -0.340 54.536 54.840 0.060 0.000 0.827 386 L CB 1.261 43.450 42.059 0.218 0.000 1.317 386 L HN 0.697 nan 8.230 nan 0.000 0.407 387 Y N 2.705 123.076 120.300 0.119 0.000 2.393 387 Y HA 0.377 4.947 4.550 0.034 0.000 0.341 387 Y C 1.095 177.099 175.900 0.173 0.000 0.988 387 Y CA -0.478 57.703 58.100 0.136 0.000 1.078 387 Y CB 1.958 40.499 38.460 0.135 0.000 1.203 387 Y HN 0.688 nan 8.280 nan 0.000 0.453 388 E N 0.683 121.048 120.200 0.274 0.000 2.110 388 E HA -0.201 4.179 4.350 0.050 0.000 0.193 388 E C -0.235 176.571 176.600 0.343 0.000 0.988 388 E CA 1.326 57.871 56.400 0.243 0.000 0.804 388 E CB 0.111 29.917 29.700 0.177 0.000 0.745 388 E HN 0.447 nan 8.360 nan 0.000 0.458 389 H N -1.633 117.599 119.070 0.270 0.000 2.954 389 H HA 0.393 4.971 4.556 0.037 0.000 0.361 389 H C -1.974 173.578 175.328 0.375 0.000 1.122 389 H CA -1.251 54.969 56.048 0.287 0.000 1.217 389 H CB 0.874 30.764 29.762 0.215 0.000 1.776 389 H HN -0.041 nan 8.280 nan 0.000 0.533 390 F N 6.920 126.747 119.950 -0.205 0.000 2.581 390 F HA 0.570 5.121 4.527 0.040 0.000 0.311 390 F C -2.332 173.363 175.800 -0.174 0.000 1.113 390 F CA -0.563 57.298 58.000 -0.232 0.000 0.935 390 F CB 1.136 40.051 39.000 -0.140 0.000 1.232 390 F HN 0.562 nan 8.300 nan 0.000 0.445 391 Y N 4.401 123.960 120.300 -1.235 0.000 2.604 391 Y HA 0.731 5.304 4.550 0.039 0.000 0.331 391 Y C -2.689 172.776 175.900 -0.726 0.000 1.158 391 Y CA -1.676 55.845 58.100 -0.966 0.000 1.056 391 Y CB 0.718 38.904 38.460 -0.455 0.000 1.330 391 Y HN 0.590 nan 8.280 nan 0.000 0.457 392 L N 2.786 123.763 121.223 -0.410 0.000 2.317 392 L HA 0.622 4.992 4.340 0.050 0.000 0.281 392 L C 0.309 177.276 176.870 0.161 0.000 1.024 392 L CA -0.378 54.380 54.840 -0.136 0.000 0.810 392 L CB 1.780 43.836 42.059 -0.004 0.000 1.240 392 L HN 0.901 nan 8.230 nan 0.000 0.427 393 S N 0.316 116.157 115.700 0.234 0.000 2.634 393 S HA 0.376 4.876 4.470 0.050 0.000 0.261 393 S C 0.387 175.140 174.600 0.254 0.000 1.271 393 S CA -0.524 57.839 58.200 0.273 0.000 0.985 393 S CB 0.886 64.257 63.200 0.286 0.000 0.968 393 S HN 0.773 nan 8.310 nan 0.000 0.568 394 S N 0.144 115.947 115.700 0.171 0.000 2.598 394 S HA 0.065 4.565 4.470 0.050 0.000 0.256 394 S C 1.095 175.608 174.600 -0.145 0.000 1.350 394 S CA -0.164 58.106 58.200 0.118 0.000 0.984 394 S CB 0.113 63.364 63.200 0.085 0.000 0.930 394 S HN 0.834 nan 8.310 nan 0.000 0.577 395 E N 0.313 120.312 120.200 -0.335 0.000 2.110 395 E HA -0.203 4.177 4.350 0.050 0.000 0.193 395 E C 1.617 178.082 176.600 -0.225 0.000 0.988 395 E CA 1.435 57.419 56.400 -0.693 0.000 0.804 395 E CB -0.246 29.315 29.700 -0.232 0.000 0.745 395 E HN 0.762 nan 8.360 nan 0.000 0.458 396 E N 0.279 120.428 120.200 -0.084 0.000 2.160 396 E HA -0.128 4.252 4.350 0.050 0.000 0.195 396 E C 1.269 177.857 176.600 -0.021 0.000 0.991 396 E CA 0.843 57.224 56.400 -0.032 0.000 0.810 396 E CB 0.000 29.701 29.700 0.001 0.000 0.742 396 E HN 0.318 nan 8.360 nan 0.000 0.466 397 L N 0.778 121.998 121.223 -0.005 0.000 2.728 397 L HA 0.161 4.530 4.340 0.050 0.000 0.235 397 L C -0.290 176.626 176.870 0.076 0.000 1.197 397 L CA -0.282 54.586 54.840 0.046 0.000 0.992 397 L CB -0.224 41.892 42.059 0.094 0.000 1.263 397 L HN 0.099 nan 8.230 nan 0.000 0.484 398 N N -0.059 118.665 118.700 0.040 0.000 2.735 398 N HA -0.277 4.493 4.740 0.050 0.000 0.248 398 N C -0.434 175.306 175.510 0.382 0.000 1.083 398 N CA 0.703 53.891 53.050 0.229 0.000 0.703 398 N CB -1.642 36.979 38.487 0.224 0.000 1.005 398 N HN 0.331 nan 8.380 nan 0.000 0.550 399 Y N -2.220 118.285 120.300 0.342 0.000 3.108 399 Y HA -0.305 4.274 4.550 0.047 0.000 0.208 399 Y C 1.189 177.275 175.900 0.309 0.000 1.245 399 Y CA 0.961 59.213 58.100 0.254 0.000 1.171 399 Y CB -1.968 36.571 38.460 0.131 0.000 1.331 399 Y HN 0.322 nan 8.280 nan 0.000 0.534 400 R N 1.099 121.780 120.500 0.302 0.000 2.570 400 R HA 0.339 4.709 4.340 0.050 0.000 0.277 400 R C 0.394 176.567 176.300 -0.212 0.000 1.039 400 R CA -0.283 55.889 56.100 0.119 0.000 1.065 400 R CB 0.379 30.676 30.300 -0.005 0.000 0.964 400 R HN 0.518 nan 8.270 nan 0.000 0.428 401 I N 3.952 124.257 120.570 -0.442 0.000 2.472 401 I HA 0.161 4.361 4.170 0.050 0.000 0.290 401 I C -0.597 174.875 176.117 -1.076 0.000 1.016 401 I CA -0.417 60.363 61.300 -0.867 0.000 1.348 401 I CB 0.536 37.697 38.000 -1.398 0.000 1.417 401 I HN 0.681 nan 8.210 nan 0.000 0.521 402 H N 7.909 126.517 119.070 -0.770 0.000 2.658 402 H HA 0.487 5.067 4.556 0.041 0.000 0.337 402 H C -1.162 173.905 175.328 -0.435 0.000 1.009 402 H CA -0.553 55.107 56.048 -0.646 0.000 1.231 402 H CB 1.737 30.816 29.762 -1.140 0.000 1.508 402 H HN 0.446 nan 8.280 nan 0.000 0.517 403 L N 2.511 123.654 121.223 -0.133 0.000 2.386 403 L HA 0.508 4.877 4.340 0.050 0.000 0.271 403 L C -0.244 176.737 176.870 0.185 0.000 0.993 403 L CA -0.559 54.281 54.840 -0.001 0.000 0.819 403 L CB 2.605 44.585 42.059 -0.131 0.000 1.294 403 L HN 0.324 nan 8.230 nan 0.000 0.414 404 K N 1.091 121.674 120.400 0.306 0.000 2.464 404 K HA 0.592 4.942 4.320 0.050 0.000 0.253 404 K C -0.339 176.421 176.600 0.267 0.000 0.933 404 K CA -0.440 56.008 56.287 0.269 0.000 0.801 404 K CB 2.121 34.784 32.500 0.272 0.000 1.271 404 K HN 0.741 nan 8.250 nan 0.000 0.430 405 G N 3.195 112.092 108.800 0.161 0.000 2.402 405 G HA2 -0.241 3.749 3.960 0.050 0.000 0.241 405 G HA3 -0.241 3.749 3.960 0.050 0.000 0.241 405 G C -0.781 174.111 174.900 -0.014 0.000 0.871 405 G CA 0.130 45.278 45.100 0.081 0.000 1.232 405 G HN 0.427 nan 8.290 nan 0.000 0.369 406 L N 2.989 124.140 121.223 -0.119 0.000 2.350 406 L HA 0.910 5.279 4.340 0.050 0.000 0.275 406 L C 0.872 177.612 176.870 -0.217 0.000 1.099 406 L CA 0.808 55.441 54.840 -0.344 0.000 0.808 406 L CB 1.627 43.469 42.059 -0.361 0.000 1.149 406 L HN 1.005 nan 8.230 nan 0.000 0.442 407 T N 0.919 115.326 114.554 -0.244 0.000 2.681 407 T HA 0.938 5.317 4.350 0.050 0.000 0.296 407 T C -0.131 174.405 174.700 -0.273 0.000 1.157 407 T CA -0.386 61.615 62.100 -0.165 0.000 1.025 407 T CB 0.989 69.824 68.868 -0.055 0.000 1.441 407 T HN 1.616 nan 8.240 nan 0.000 0.504 408 G N -0.046 108.554 108.800 -0.334 0.000 2.525 408 G HA2 0.203 4.193 3.960 0.050 0.000 0.685 408 G HA3 0.203 4.193 3.960 0.050 0.000 0.685 408 G C 0.334 174.858 174.900 -0.628 0.000 1.290 408 G CA 0.522 45.114 45.100 -0.846 0.000 0.915 408 G HN 1.911 nan 8.290 nan 0.000 0.548 409 T N -2.489 111.575 114.554 -0.816 0.000 3.122 409 T HA 0.565 4.945 4.350 0.050 0.000 0.250 409 T C 1.356 175.802 174.700 -0.424 0.000 1.067 409 T CA 1.371 63.203 62.100 -0.446 0.000 0.966 409 T CB 0.642 69.305 68.868 -0.342 0.000 1.002 409 T HN 2.034 nan 8.240 nan 0.000 0.542 410 A N 0.920 123.471 122.820 -0.447 0.000 3.003 410 A HA 0.760 5.109 4.320 0.050 0.000 0.301 410 A C 0.973 178.647 177.584 0.151 0.000 1.280 410 A CA -0.174 51.712 52.037 -0.252 0.000 0.973 410 A CB -0.923 17.884 19.000 -0.321 0.000 1.110 410 A HN 1.249 nan 8.150 nan 0.000 0.590 411 G N -0.268 108.567 108.800 0.059 0.000 2.640 411 G HA2 -0.070 3.920 3.960 0.050 0.000 0.686 411 G HA3 -0.070 3.920 3.960 0.050 0.000 0.686 411 G C 0.035 174.908 174.900 -0.045 0.000 1.229 411 G CA -0.323 44.827 45.100 0.084 0.000 0.796 411 G HN 0.246 nan 8.290 nan 0.000 0.654 412 K N -0.112 120.233 120.400 -0.091 0.000 2.356 412 K HA 0.294 4.644 4.320 0.050 0.000 0.195 412 K C 1.011 177.497 176.600 -0.190 0.000 1.037 412 K CA 0.584 56.797 56.287 -0.124 0.000 1.014 412 K CB 0.606 33.049 32.500 -0.094 0.000 0.815 412 K HN 0.505 nan 8.250 nan 0.000 0.507 413 I N 0.993 121.361 120.570 -0.338 0.000 2.441 413 I HA 0.067 4.267 4.170 0.050 0.000 0.295 413 I C 0.077 175.961 176.117 -0.388 0.000 0.994 413 I CA -0.825 60.191 61.300 -0.473 0.000 1.144 413 I CB 1.952 39.398 38.000 -0.923 0.000 1.314 413 I HN -0.084 nan 8.210 nan 0.000 0.445 414 S N 3.180 118.789 115.700 -0.151 0.000 2.544 414 S HA 0.020 4.520 4.470 0.050 0.000 0.290 414 S C 1.163 175.776 174.600 0.021 0.000 1.276 414 S CA -0.152 58.069 58.200 0.035 0.000 1.075 414 S CB 0.546 63.852 63.200 0.176 0.000 0.849 414 S HN 0.669 nan 8.310 nan 0.000 0.494 415 S N 4.163 119.756 115.700 -0.178 0.000 2.522 415 S HA 0.176 4.676 4.470 0.050 0.000 0.227 415 S C 0.503 174.987 174.600 -0.194 0.000 0.986 415 S CA 0.276 58.244 58.200 -0.386 0.000 0.929 415 S CB -0.228 61.990 63.200 -1.637 0.000 0.769 415 S HN 0.719 nan 8.310 nan 0.000 0.529 416 I N 1.971 122.529 120.570 -0.021 0.000 2.312 416 I HA 0.155 4.355 4.170 0.050 0.000 0.290 416 I C 0.075 176.247 176.117 0.092 0.000 1.008 416 I CA -0.383 61.008 61.300 0.152 0.000 1.226 416 I CB 1.269 39.331 38.000 0.104 0.000 1.371 416 I HN -0.089 nan 8.210 nan 0.000 0.468 417 S N 5.943 121.711 115.700 0.113 0.000 2.784 417 S HA -0.061 4.438 4.470 0.050 0.000 0.322 417 S C 0.555 175.177 174.600 0.036 0.000 1.234 417 S CA -0.246 58.004 58.200 0.082 0.000 1.064 417 S CB -0.063 63.194 63.200 0.095 0.000 0.787 417 S HN 0.448 nan 8.310 nan 0.000 0.506 418 Q N 2.933 122.757 119.800 0.040 0.000 2.870 418 Q HA 0.108 4.477 4.340 0.050 0.000 0.193 418 Q C -1.732 174.271 176.000 0.005 0.000 1.148 418 Q CA -0.879 54.939 55.803 0.025 0.000 1.212 418 Q CB -0.690 28.071 28.738 0.039 0.000 1.290 418 Q HN 0.414 nan 8.270 nan 0.000 0.686 419 P HA -0.149 nan 4.420 nan 0.000 0.014 419 P C -0.457 176.819 177.300 -0.040 0.000 0.568 419 P CA 1.158 64.258 63.100 -0.000 0.000 1.035 419 P CB -1.313 30.399 31.700 0.021 0.000 1.909 420 G N 0.739 109.470 108.800 -0.114 0.000 2.281 420 G HA2 -0.169 3.821 3.960 0.050 0.000 0.236 420 G HA3 -0.169 3.821 3.960 0.050 0.000 0.236 420 G C 0.418 175.236 174.900 -0.137 0.000 1.053 420 G CA -0.024 44.954 45.100 -0.203 0.000 0.874 420 G HN 0.412 nan 8.290 nan 0.000 0.450 421 N N 0.872 119.547 118.700 -0.043 0.000 2.413 421 N HA 0.328 5.098 4.740 0.050 0.000 0.266 421 N C -0.072 175.529 175.510 0.152 0.000 1.238 421 N CA -0.659 52.430 53.050 0.065 0.000 0.972 421 N CB 0.728 39.294 38.487 0.131 0.000 1.210 421 N HN 0.493 nan 8.380 nan 0.000 0.547 422 D N -0.310 120.200 120.400 0.183 0.000 2.377 422 D HA 0.149 4.819 4.640 0.050 0.000 0.245 422 D C -0.902 175.613 176.300 0.358 0.000 1.196 422 D CA -0.039 54.121 54.000 0.267 0.000 0.962 422 D CB 0.414 41.333 40.800 0.198 0.000 1.127 422 D HN 0.220 nan 8.370 nan 0.000 0.471 423 F N 0.331 120.433 119.950 0.252 0.000 2.394 423 F HA 0.358 4.913 4.527 0.047 0.000 0.340 423 F C 0.025 175.968 175.800 0.239 0.000 1.105 423 F CA 0.004 58.020 58.000 0.027 0.000 1.124 423 F CB 0.843 39.791 39.000 -0.086 0.000 1.145 423 F HN -0.009 nan 8.300 nan 0.000 0.505 424 S N 2.304 117.857 115.700 -0.246 0.000 2.542 424 S HA 0.711 5.211 4.470 0.050 0.000 0.293 424 S C -0.701 173.868 174.600 -0.052 0.000 1.089 424 S CA -0.675 57.566 58.200 0.069 0.000 0.961 424 S CB 1.871 65.168 63.200 0.160 0.000 1.062 424 S HN 0.766 nan 8.310 nan 0.000 0.483 425 T N -1.371 113.299 114.554 0.193 0.000 2.883 425 T HA 0.428 4.808 4.350 0.050 0.000 0.296 425 T C 0.923 175.713 174.700 0.149 0.000 1.117 425 T CA -1.128 61.074 62.100 0.171 0.000 1.006 425 T CB 1.320 70.412 68.868 0.375 0.000 1.191 425 T HN 0.583 nan 8.240 nan 0.000 0.508 426 K N 0.608 121.081 120.400 0.122 0.000 2.173 426 K HA -0.192 4.158 4.320 0.050 0.000 0.207 426 K C 0.705 177.353 176.600 0.079 0.000 1.046 426 K CA 2.153 58.486 56.287 0.077 0.000 0.929 426 K CB -0.530 32.013 32.500 0.071 0.000 0.720 426 K HN 0.709 nan 8.250 nan 0.000 0.453 427 D N -0.162 120.315 120.400 0.128 0.000 2.463 427 D HA 0.143 4.813 4.640 0.050 0.000 0.224 427 D C 0.025 176.375 176.300 0.084 0.000 1.174 427 D CA -0.273 53.788 54.000 0.102 0.000 0.829 427 D CB 0.653 41.526 40.800 0.122 0.000 0.993 427 D HN 0.304 nan 8.370 nan 0.000 0.497 428 G N 0.658 109.519 108.800 0.100 0.000 3.298 428 G HA2 0.165 4.155 3.960 0.050 0.000 0.303 428 G HA3 0.165 4.155 3.960 0.050 0.000 0.303 428 G C -1.581 173.342 174.900 0.039 0.000 1.668 428 G CA -0.742 44.366 45.100 0.014 0.000 0.733 428 G HN 0.000 nan 8.290 nan 0.000 0.453 429 D N 1.358 121.756 120.400 -0.002 0.000 2.374 429 D HA 0.165 4.835 4.640 0.050 0.000 0.240 429 D C 0.463 176.767 176.300 0.006 0.000 1.229 429 D CA -0.311 53.693 54.000 0.006 0.000 0.895 429 D CB 0.559 41.352 40.800 -0.013 0.000 1.046 429 D HN 0.235 nan 8.370 nan 0.000 0.498 430 N N 3.113 121.842 118.700 0.048 0.000 2.291 430 N HA 0.073 4.843 4.740 0.050 0.000 0.244 430 N C -0.459 175.104 175.510 0.087 0.000 1.216 430 N CA -0.334 52.750 53.050 0.057 0.000 0.879 430 N CB 0.501 39.038 38.487 0.084 0.000 1.167 430 N HN 0.544 nan 8.380 nan 0.000 0.515 431 D N -0.325 120.127 120.400 0.086 0.000 2.478 431 D HA 0.160 4.830 4.640 0.050 0.000 0.269 431 D C 0.642 176.986 176.300 0.073 0.000 1.232 431 D CA -0.229 53.837 54.000 0.110 0.000 1.059 431 D CB 0.911 41.784 40.800 0.121 0.000 1.104 431 D HN -0.341 nan 8.370 nan 0.000 0.566 432 K N -0.608 119.840 120.400 0.080 0.000 2.570 432 K HA 0.208 4.558 4.320 0.050 0.000 0.210 432 K C -0.797 175.828 176.600 0.041 0.000 1.048 432 K CA -0.424 55.897 56.287 0.056 0.000 1.167 432 K CB -0.419 32.118 32.500 0.062 0.000 0.892 432 K HN 0.394 nan 8.250 nan 0.000 0.480 433 C N 0.247 119.566 119.300 0.031 0.000 2.435 433 C HA 0.434 4.924 4.460 0.050 0.000 0.333 433 C C 2.012 177.002 174.990 -0.000 0.000 1.202 433 C CA -0.858 58.168 59.018 0.013 0.000 1.830 433 C CB 0.146 27.886 27.740 -0.000 0.000 2.326 433 C HN 0.513 nan 8.230 nan 0.000 0.507 434 I N 2.872 123.440 120.570 -0.004 0.000 2.916 434 I HA -0.045 4.155 4.170 0.050 0.000 0.267 434 I C 1.289 177.396 176.117 -0.017 0.000 1.263 434 I CA 0.516 61.811 61.300 -0.009 0.000 1.471 434 I CB -0.586 37.408 38.000 -0.009 0.000 1.089 434 I HN 0.786 nan 8.210 nan 0.000 0.468 435 C N -0.152 119.134 119.300 -0.023 0.000 2.328 435 C HA 0.429 4.918 4.460 0.050 0.000 0.378 435 C C 0.368 175.326 174.990 -0.052 0.000 1.249 435 C CA -1.221 57.775 59.018 -0.037 0.000 2.204 435 C CB 0.807 28.522 27.740 -0.041 0.000 2.218 435 C HN 0.183 nan 8.230 nan 0.000 0.564 436 K N 1.026 121.384 120.400 -0.071 0.000 2.296 436 K HA 0.301 4.651 4.320 0.050 0.000 0.257 436 K C 0.623 177.112 176.600 -0.185 0.000 1.088 436 K CA -0.390 55.839 56.287 -0.096 0.000 0.980 436 K CB 0.412 32.871 32.500 -0.068 0.000 1.430 436 K HN 0.728 nan 8.250 nan 0.000 0.441 437 c N 0.565 118.999 118.600 -0.276 0.000 2.396 437 c HA -0.194 4.406 4.570 0.050 0.000 0.277 437 c C 2.859 176.441 174.090 -0.845 0.000 1.231 437 c CA 1.444 57.441 56.329 -0.553 0.000 1.775 437 c CB -0.507 41.574 42.510 -0.715 0.000 2.036 437 c HN 0.904 nan 8.230 nan 0.000 0.484 438 S N -0.167 115.109 115.700 -0.707 0.000 2.370 438 S HA -0.236 4.263 4.470 0.050 0.000 0.226 438 S C 1.893 176.378 174.600 -0.192 0.000 1.033 438 S CA 1.737 59.687 58.200 -0.416 0.000 1.011 438 S CB -0.258 62.893 63.200 -0.082 0.000 0.852 438 S HN 0.760 nan 8.310 nan 0.000 0.457 439 Q N -0.416 119.299 119.800 -0.141 0.000 2.245 439 Q HA 0.095 4.465 4.340 0.050 0.000 0.201 439 Q C 2.161 178.125 176.000 -0.059 0.000 0.955 439 Q CA 1.003 56.767 55.803 -0.064 0.000 0.870 439 Q CB -0.124 28.588 28.738 -0.042 0.000 0.945 439 Q HN 0.603 nan 8.270 nan 0.000 0.461 440 M N 0.076 119.617 119.600 -0.099 0.000 2.156 440 M HA -0.067 4.443 4.480 0.050 0.000 0.264 440 M C 1.229 177.528 176.300 -0.002 0.000 1.067 440 M CA 1.359 56.631 55.300 -0.046 0.000 1.131 440 M CB 0.427 32.997 32.600 -0.051 0.000 1.368 440 M HN 0.160 nan 8.290 nan 0.000 0.416 441 L N -0.125 121.061 121.223 -0.061 0.000 2.664 441 L HA 0.224 4.593 4.340 0.050 0.000 0.233 441 L C 0.303 177.199 176.870 0.043 0.000 1.113 441 L CA 0.409 55.255 54.840 0.010 0.000 0.896 441 L CB -0.690 41.363 42.059 -0.010 0.000 1.163 441 L HN 0.504 nan 8.230 nan 0.000 0.497 442 T N -1.385 113.182 114.554 0.023 0.000 0.542 442 T HA 0.063 4.442 4.350 0.050 0.000 0.774 442 T C 0.061 174.854 174.700 0.155 0.000 0.992 442 T CA 0.028 62.173 62.100 0.075 0.000 4.076 442 T CB -1.395 67.518 68.868 0.074 0.000 2.303 442 T HN 1.252 nan 8.240 nan 0.000 0.398 443 G N 1.505 110.420 108.800 0.192 0.000 2.629 443 G HA2 0.501 4.490 3.960 0.050 0.000 0.686 443 G HA3 0.501 4.490 3.960 0.050 0.000 0.686 443 G C 0.098 175.116 174.900 0.197 0.000 1.232 443 G CA 0.119 45.380 45.100 0.268 0.000 0.803 443 G HN 2.529 nan 8.290 nan 0.000 0.638 444 G N -1.086 107.658 108.800 -0.093 0.000 2.356 444 G HA2 0.683 4.673 3.960 0.050 0.000 0.298 444 G HA3 0.683 4.673 3.960 0.050 0.000 0.298 444 G C -0.843 173.493 174.900 -0.941 0.000 1.145 444 G CA -0.055 44.610 45.100 -0.726 0.000 0.850 444 G HN 1.324 nan 8.290 nan 0.000 0.487 445 W N 0.698 120.939 121.300 -1.763 0.000 2.986 445 W HA 0.396 5.086 4.660 0.049 0.000 0.345 445 W C -1.254 174.285 176.519 -1.633 0.000 1.191 445 W CA -1.408 54.777 57.345 -1.933 0.000 1.170 445 W CB 0.800 29.244 29.460 -1.694 0.000 1.438 445 W HN 0.477 nan 8.180 nan 0.000 0.567 446 W N 4.500 125.146 121.300 -1.091 0.000 1.371 446 W HA 0.213 4.912 4.660 0.065 0.000 0.482 446 W C -0.600 175.762 176.519 -0.262 0.000 0.640 446 W CA -0.406 56.599 57.345 -0.567 0.000 2.164 446 W CB -1.293 27.813 29.460 -0.590 0.000 1.613 446 W HN -0.069 nan 8.180 nan 0.000 0.212 447 F N 1.097 121.130 119.950 0.138 0.000 2.459 447 F HA 0.013 4.571 4.527 0.051 0.000 0.346 447 F C 1.436 177.314 175.800 0.130 0.000 1.128 447 F CA 0.432 58.544 58.000 0.187 0.000 1.268 447 F CB 0.638 39.693 39.000 0.092 0.000 1.161 447 F HN 0.037 nan 8.300 nan 0.000 0.583 448 D N 1.483 122.084 120.400 0.334 0.000 2.929 448 D HA 0.275 4.945 4.640 0.050 0.000 0.246 448 D C 0.404 176.802 176.300 0.164 0.000 1.237 448 D CA 0.155 54.274 54.000 0.198 0.000 1.171 448 D CB 0.272 41.165 40.800 0.156 0.000 0.933 448 D HN 0.407 nan 8.370 nan 0.000 0.216 449 A N -0.234 122.660 122.820 0.124 0.000 3.163 449 A HA 0.441 4.790 4.320 0.050 0.000 0.283 449 A C 0.066 177.715 177.584 0.108 0.000 1.412 449 A CA -0.175 51.914 52.037 0.086 0.000 1.053 449 A CB -1.258 17.778 19.000 0.060 0.000 1.082 449 A HN 0.496 nan 8.150 nan 0.000 0.639 450 c N -1.024 117.675 118.600 0.165 0.000 3.443 450 c HA -0.073 4.527 4.570 0.050 0.000 0.300 450 c C 1.524 175.736 174.090 0.203 0.000 1.072 450 c CA -0.467 55.994 56.329 0.221 0.000 2.449 450 c CB -2.475 40.112 42.510 0.129 0.000 1.474 450 c HN 1.168 nan 8.230 nan 0.000 0.523 451 G N 1.977 110.922 108.800 0.242 0.000 2.379 451 G HA2 0.337 4.327 3.960 0.050 0.000 0.287 451 G HA3 0.337 4.327 3.960 0.050 0.000 0.287 451 G C -0.782 174.146 174.900 0.047 0.000 1.422 451 G CA 0.426 45.615 45.100 0.148 0.000 1.081 451 G HN 0.442 nan 8.290 nan 0.000 0.569 452 P HA 0.185 nan 4.420 nan 0.000 0.255 452 P C -0.340 176.889 177.300 -0.118 0.000 1.301 452 P CA 0.378 63.399 63.100 -0.132 0.000 0.817 452 P CB 0.168 31.793 31.700 -0.126 0.000 1.259 453 S N -1.814 113.841 115.700 -0.076 0.000 2.595 453 S HA 0.594 5.094 4.470 0.050 0.000 0.270 453 S C -1.341 172.842 174.600 -0.695 0.000 1.145 453 S CA -0.812 57.251 58.200 -0.229 0.000 0.825 453 S CB 1.154 64.283 63.200 -0.119 0.000 1.107 453 S HN -0.096 nan 8.310 nan 0.000 0.461 454 N N 0.479 118.642 118.700 -0.896 0.000 3.151 454 N HA 0.250 5.020 4.740 0.050 0.000 0.219 454 N C -0.643 174.369 175.510 -0.830 0.000 1.434 454 N CA -0.397 51.870 53.050 -1.305 0.000 0.767 454 N CB 0.400 38.582 38.487 -0.509 0.000 1.564 454 N HN 0.454 nan 8.380 nan 0.000 0.612 455 L N 0.956 121.673 121.223 -0.843 0.000 2.465 455 L HA 0.216 4.585 4.340 0.050 0.000 0.224 455 L C 0.771 177.527 176.870 -0.191 0.000 1.145 455 L CA 0.870 55.586 54.840 -0.206 0.000 0.834 455 L CB -0.482 41.665 42.059 0.146 0.000 0.944 455 L HN 0.455 nan 8.230 nan 0.000 0.451 456 N N -0.156 118.381 118.700 -0.272 0.000 2.451 456 N HA 0.204 4.974 4.740 0.050 0.000 0.264 456 N C 0.646 176.126 175.510 -0.049 0.000 1.167 456 N CA 0.151 53.141 53.050 -0.100 0.000 0.898 456 N CB 0.349 38.989 38.487 0.254 0.000 1.176 456 N HN 0.176 nan 8.380 nan 0.000 0.507 457 G N -0.489 108.246 108.800 -0.109 0.000 2.537 457 G HA2 0.429 4.419 3.960 0.050 0.000 0.297 457 G HA3 0.429 4.419 3.960 0.050 0.000 0.297 457 G C 0.105 175.003 174.900 -0.004 0.000 1.310 457 G CA -0.650 44.440 45.100 -0.017 0.000 1.027 457 G HN 0.135 nan 8.290 nan 0.000 0.505 458 M N 0.155 119.752 119.600 -0.004 0.000 2.260 458 M HA 0.039 4.548 4.480 0.050 0.000 0.348 458 M C -0.603 175.594 176.300 -0.172 0.000 1.342 458 M CA 0.234 55.463 55.300 -0.118 0.000 1.040 458 M CB 0.393 32.818 32.600 -0.291 0.000 1.810 458 M HN 0.515 nan 8.290 nan 0.000 0.453 459 Y N 3.831 123.999 120.300 -0.220 0.000 2.316 459 Y HA 0.257 4.837 4.550 0.049 0.000 0.331 459 Y C -1.413 174.345 175.900 -0.237 0.000 1.083 459 Y CA -0.137 57.901 58.100 -0.103 0.000 1.206 459 Y CB 0.416 38.872 38.460 -0.006 0.000 1.195 459 Y HN 0.398 nan 8.280 nan 0.000 0.497 460 Y N 7.437 127.630 120.300 -0.178 0.000 2.376 460 Y HA 0.415 4.994 4.550 0.049 0.000 0.340 460 Y C -2.127 173.648 175.900 -0.209 0.000 0.965 460 Y CA -2.524 55.505 58.100 -0.118 0.000 1.078 460 Y CB 1.478 39.828 38.460 -0.183 0.000 1.193 460 Y HN 0.525 nan 8.280 nan 0.000 0.452 461 P HA 0.047 nan 4.420 nan 0.000 0.277 461 P C -0.907 175.878 177.300 -0.860 0.000 1.271 461 P CA -0.667 62.329 63.100 -0.173 0.000 0.795 461 P CB 0.957 32.676 31.700 0.032 0.000 1.101 462 Q N 0.644 119.679 119.800 -1.274 0.000 2.304 462 Q HA -0.075 4.295 4.340 0.050 0.000 0.301 462 Q C 0.220 175.865 176.000 -0.591 0.000 1.063 462 Q CA 0.693 55.767 55.803 -1.215 0.000 0.947 462 Q CB -0.107 28.322 28.738 -0.515 0.000 1.201 462 Q HN 0.341 nan 8.270 nan 0.000 0.389 463 R N 2.158 122.341 120.500 -0.530 0.000 3.908 463 R HA -0.220 4.150 4.340 0.050 0.000 0.381 463 R C -0.037 176.087 176.300 -0.292 0.000 1.135 463 R CA 1.269 57.183 56.100 -0.311 0.000 0.990 463 R CB -1.575 28.608 30.300 -0.195 0.000 1.557 463 R HN 0.840 nan 8.270 nan 0.000 0.535 464 Q N -0.508 119.060 119.800 -0.387 0.000 1.988 464 Q HA 0.061 4.431 4.340 0.050 0.000 0.202 464 Q C 0.653 176.399 176.000 -0.424 0.000 0.760 464 Q CA 0.073 55.692 55.803 -0.306 0.000 0.940 464 Q CB 0.525 29.170 28.738 -0.155 0.000 1.214 464 Q HN 0.403 nan 8.270 nan 0.000 0.432 465 N N 0.442 118.812 118.700 -0.550 0.000 2.398 465 N HA -0.033 4.736 4.740 0.050 0.000 0.188 465 N C 0.279 175.430 175.510 -0.598 0.000 1.122 465 N CA 0.476 53.173 53.050 -0.590 0.000 0.866 465 N CB 0.371 38.364 38.487 -0.825 0.000 0.970 465 N HN 0.050 nan 8.380 nan 0.000 0.462 466 T N -2.256 112.022 114.554 -0.460 0.000 2.940 466 T HA 0.376 4.755 4.350 0.050 0.000 0.288 466 T C -0.121 174.422 174.700 -0.261 0.000 1.033 466 T CA -0.757 61.146 62.100 -0.328 0.000 1.033 466 T CB 0.894 69.636 68.868 -0.209 0.000 1.079 466 T HN 0.224 nan 8.240 nan 0.000 0.496 467 N N 0.538 119.143 118.700 -0.159 0.000 2.738 467 N HA -0.135 4.635 4.740 0.050 0.000 0.249 467 N C -1.204 174.214 175.510 -0.155 0.000 1.047 467 N CA 0.266 53.248 53.050 -0.113 0.000 0.707 467 N CB -0.807 37.617 38.487 -0.105 0.000 0.937 467 N HN 0.485 nan 8.380 nan 0.000 0.545 468 K N 0.685 120.982 120.400 -0.171 0.000 2.616 468 K HA 0.183 4.533 4.320 0.050 0.000 0.241 468 K C -0.233 176.367 176.600 -0.001 0.000 0.961 468 K CA -0.578 55.587 56.287 -0.202 0.000 0.942 468 K CB 0.638 32.774 32.500 -0.606 0.000 1.153 468 K HN 0.076 nan 8.250 nan 0.000 0.452 469 F N 2.261 122.179 119.950 -0.054 0.000 2.699 469 F HA 0.007 4.564 4.527 0.050 0.000 0.298 469 F C 1.405 177.226 175.800 0.035 0.000 1.154 469 F CA 1.155 59.151 58.000 -0.007 0.000 1.457 469 F CB 0.085 39.076 39.000 -0.014 0.000 1.106 469 F HN 0.578 nan 8.300 nan 0.000 0.585 470 N N -0.872 117.924 118.700 0.160 0.000 2.424 470 N HA 0.054 4.824 4.740 0.050 0.000 0.178 470 N C 1.417 177.070 175.510 0.239 0.000 1.060 470 N CA 0.226 53.401 53.050 0.208 0.000 0.901 470 N CB -0.046 38.638 38.487 0.329 0.000 0.979 470 N HN 0.292 nan 8.380 nan 0.000 0.451 471 G N 0.575 109.530 108.800 0.259 0.000 2.485 471 G HA2 0.284 4.274 3.960 0.050 0.000 0.260 471 G HA3 0.284 4.274 3.960 0.050 0.000 0.260 471 G C -0.107 174.827 174.900 0.057 0.000 1.459 471 G CA -0.519 44.731 45.100 0.250 0.000 1.060 471 G HN 0.101 nan 8.290 nan 0.000 0.546 472 I N 1.211 121.810 120.570 0.047 0.000 2.278 472 I HA 0.207 4.407 4.170 0.050 0.000 0.296 472 I C 0.352 176.498 176.117 0.047 0.000 1.121 472 I CA -0.137 61.160 61.300 -0.004 0.000 1.267 472 I CB 0.313 38.308 38.000 -0.007 0.000 1.447 472 I HN 0.415 nan 8.210 nan 0.000 0.509 473 K N 6.438 126.837 120.400 -0.001 0.000 2.203 473 K HA 0.427 4.777 4.320 0.050 0.000 0.251 473 K C -1.182 175.537 176.600 0.198 0.000 0.944 473 K CA -0.813 55.517 56.287 0.073 0.000 0.829 473 K CB 2.478 34.955 32.500 -0.039 0.000 1.125 473 K HN 0.593 nan 8.250 nan 0.000 0.430 474 W N 6.218 127.545 121.300 0.046 0.000 2.330 474 W HA 0.091 4.777 4.660 0.043 0.000 0.286 474 W C -0.489 176.100 176.519 0.117 0.000 1.019 474 W CA -1.008 56.406 57.345 0.115 0.000 1.485 474 W CB 0.523 30.091 29.460 0.180 0.000 1.457 474 W HN 0.931 nan 8.180 nan 0.000 0.359 475 Y N 3.104 123.282 120.300 -0.203 0.000 2.030 475 Y HA -0.385 4.193 4.550 0.046 0.000 0.272 475 Y C 1.435 177.155 175.900 -0.299 0.000 1.185 475 Y CA 2.582 60.493 58.100 -0.316 0.000 1.120 475 Y CB -0.594 37.530 38.460 -0.560 0.000 0.955 475 Y HN 0.353 nan 8.280 nan 0.000 0.495 476 Y N -1.586 118.649 120.300 -0.108 0.000 2.665 476 Y HA -0.148 4.439 4.550 0.062 0.000 0.320 476 Y C 1.350 177.286 175.900 0.060 0.000 1.204 476 Y CA 0.781 58.825 58.100 -0.093 0.000 1.315 476 Y CB -0.706 37.740 38.460 -0.025 0.000 1.033 476 Y HN 0.447 nan 8.280 nan 0.000 0.509 477 W N -0.071 121.218 121.300 -0.018 0.000 3.705 477 W HA 0.154 4.844 4.660 0.051 0.000 0.224 477 W C 1.453 177.887 176.519 -0.142 0.000 0.882 477 W CA 0.273 57.626 57.345 0.013 0.000 2.321 477 W CB -0.274 29.284 29.460 0.164 0.000 1.107 477 W HN -0.421 nan 8.180 nan 0.000 0.692 478 K N 0.895 121.053 120.400 -0.404 0.000 2.314 478 K HA 0.369 4.719 4.320 0.050 0.000 0.198 478 K C 0.992 177.322 176.600 -0.449 0.000 1.045 478 K CA 1.186 57.031 56.287 -0.736 0.000 0.988 478 K CB -0.150 31.742 32.500 -1.012 0.000 0.783 478 K HN 0.366 nan 8.250 nan 0.000 0.484 479 G N 0.279 108.833 108.800 -0.411 0.000 2.447 479 G HA2 -0.275 3.715 3.960 0.050 0.000 0.220 479 G HA3 -0.275 3.715 3.960 0.050 0.000 0.220 479 G C 0.581 175.377 174.900 -0.174 0.000 1.261 479 G CA 0.043 44.849 45.100 -0.490 0.000 1.000 479 G HN 0.047 nan 8.290 nan 0.000 0.515 480 S N -0.701 115.004 115.700 0.009 0.000 2.506 480 S HA -0.051 4.449 4.470 0.050 0.000 0.312 480 S C 2.224 176.914 174.600 0.150 0.000 1.079 480 S CA 3.212 61.532 58.200 0.199 0.000 1.755 480 S CB -1.049 62.240 63.200 0.149 0.000 1.371 480 S HN 2.301 nan 8.310 nan 0.000 0.430 481 G N -0.464 108.399 108.800 0.105 0.000 3.518 481 G HA2 0.266 4.256 3.960 0.050 0.000 0.273 481 G HA3 0.266 4.256 3.960 0.050 0.000 0.273 481 G C -0.197 174.707 174.900 0.007 0.000 1.199 481 G CA -0.360 44.774 45.100 0.058 0.000 0.899 481 G HN 0.573 nan 8.290 nan 0.000 0.533 482 Y N 1.437 121.705 120.300 -0.054 0.000 2.442 482 Y HA 0.410 4.990 4.550 0.050 0.000 0.330 482 Y C 0.447 176.341 175.900 -0.010 0.000 1.129 482 Y CA -0.030 58.039 58.100 -0.052 0.000 1.365 482 Y CB 1.241 39.648 38.460 -0.089 0.000 1.233 482 Y HN 0.040 nan 8.280 nan 0.000 0.529 483 S N 7.135 122.698 115.700 -0.229 0.000 2.498 483 S HA 0.451 4.951 4.470 0.050 0.000 0.324 483 S C -0.680 174.002 174.600 0.136 0.000 1.071 483 S CA -0.854 57.346 58.200 0.001 0.000 1.113 483 S CB -0.190 63.019 63.200 0.015 0.000 0.976 483 S HN 0.700 nan 8.310 nan 0.000 0.462 484 L N 4.560 125.926 121.223 0.238 0.000 2.492 484 L HA 0.201 4.570 4.340 0.050 0.000 0.280 484 L C 1.877 178.689 176.870 -0.096 0.000 1.240 484 L CA -0.058 54.896 54.840 0.190 0.000 0.831 484 L CB 0.342 42.498 42.059 0.162 0.000 1.100 484 L HN 0.692 nan 8.230 nan 0.000 0.505 485 K N 0.823 120.908 120.400 -0.524 0.000 2.166 485 K HA 0.210 4.559 4.320 0.050 0.000 0.201 485 K C 0.164 176.585 176.600 -0.298 0.000 1.052 485 K CA 0.835 56.533 56.287 -0.981 0.000 0.969 485 K CB 0.416 31.888 32.500 -1.714 0.000 0.761 485 K HN 0.729 nan 8.250 nan 0.000 0.459 486 A N 0.541 123.266 122.820 -0.157 0.000 2.574 486 A HA 0.492 4.842 4.320 0.050 0.000 0.297 486 A C -0.977 176.601 177.584 -0.011 0.000 1.062 486 A CA -0.631 51.390 52.037 -0.027 0.000 0.686 486 A CB 1.591 20.565 19.000 -0.042 0.000 1.285 486 A HN 0.240 nan 8.150 nan 0.000 0.403 487 T N -1.690 112.862 114.554 -0.003 0.000 2.900 487 T HA 0.821 5.201 4.350 0.050 0.000 0.303 487 T C -0.723 173.955 174.700 -0.037 0.000 1.142 487 T CA -0.264 61.818 62.100 -0.031 0.000 1.007 487 T CB 1.909 70.757 68.868 -0.033 0.000 1.156 487 T HN 1.828 nan 8.240 nan 0.000 0.490 488 T N 2.027 116.541 114.554 -0.066 0.000 3.237 488 T HA 0.549 4.929 4.350 0.050 0.000 0.319 488 T C -1.309 173.317 174.700 -0.123 0.000 1.037 488 T CA -0.656 61.390 62.100 -0.090 0.000 1.048 488 T CB 0.811 69.612 68.868 -0.111 0.000 1.081 488 T HN 0.763 nan 8.240 nan 0.000 0.455 489 M N 6.239 125.766 119.600 -0.121 0.000 2.205 489 M HA 0.635 5.144 4.480 0.050 0.000 0.344 489 M C -0.183 176.016 176.300 -0.168 0.000 1.085 489 M CA -0.646 54.565 55.300 -0.149 0.000 1.001 489 M CB 1.751 34.293 32.600 -0.096 0.000 1.626 489 M HN 0.665 nan 8.290 nan 0.000 0.442 490 M N 4.171 123.670 119.600 -0.169 0.000 2.484 490 M HA 0.785 5.295 4.480 0.050 0.000 0.289 490 M C -1.447 174.908 176.300 0.092 0.000 1.206 490 M CA -0.945 54.330 55.300 -0.042 0.000 0.892 490 M CB 2.414 34.986 32.600 -0.048 0.000 1.712 490 M HN 0.786 nan 8.290 nan 0.000 0.462 491 I N -0.553 120.168 120.570 0.252 0.000 2.957 491 I HA 0.905 5.104 4.170 0.050 0.000 0.310 491 I C -1.024 175.385 176.117 0.486 0.000 1.063 491 I CA -0.793 60.728 61.300 0.368 0.000 1.033 491 I CB 2.461 40.587 38.000 0.208 0.000 1.230 491 I HN 1.041 nan 8.210 nan 0.000 0.447 492 R N 3.060 123.813 120.500 0.421 0.000 2.728 492 R HA 0.450 4.820 4.340 0.050 0.000 0.259 492 R C -3.285 172.955 176.300 -0.100 0.000 1.057 492 R CA -0.977 55.136 56.100 0.022 0.000 0.908 492 R CB 2.592 32.480 30.300 -0.687 0.000 1.259 492 R HN 0.529 nan 8.270 nan 0.000 0.472 493 P HA 0.212 nan 4.420 nan 0.000 0.302 493 P C -0.683 176.457 177.300 -0.266 0.000 1.307 493 P CA -0.376 62.440 63.100 -0.473 0.000 0.754 493 P CB 0.597 31.939 31.700 -0.596 0.000 1.298 494 A N 0.659 123.355 122.820 -0.206 0.000 3.056 494 A HA 0.242 4.592 4.320 0.050 0.000 0.274 494 A C 0.330 177.822 177.584 -0.154 0.000 1.661 494 A CA -0.268 51.684 52.037 -0.142 0.000 1.363 494 A CB -1.643 17.298 19.000 -0.099 0.000 1.139 494 A HN 0.504 nan 8.150 nan 0.000 0.598 495 D N 0.000 120.284 120.400 -0.193 0.000 6.856 495 D HA 0.000 4.670 4.640 0.050 0.000 0.175 495 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 495 D CB 0.000 40.674 40.800 -0.210 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683