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 3nek_1_B DATA FIRST_RESID 319 DATA SEQUENCE NIRIKTALSK XFNAXAKVTY DIDEADGDVI VNTAFIDKKY LDEAFDILKE DATA SEQUENCE AYKKGLGISD RFGIVEENDR IKIQTICAVT LDGIFLRNSV PLIPKYGGIL DATA SEQUENCE EITEDKERFI DIIGYDGSSL DPHEVFFNFV DCEKTFLAGF REVHRVAREK DATA SEQUENCE LEEVLKKLNW NGIKAIGEPN NELYGIGVNK DXCGVVTXGG INPLVLLKEN DATA SEQUENCE EIPIELKAXH EVVRFSDLKS Y 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 319 N HA 0.000 nan 4.740 nan 0.000 0.220 319 N C 0.000 175.517 175.510 0.012 0.000 1.280 319 N CA 0.000 53.056 53.050 0.011 0.000 0.885 319 N CB 0.000 38.494 38.487 0.011 0.000 1.341 320 I N 0.470 121.047 120.570 0.012 0.000 3.491 320 I HA 0.392 4.563 4.170 0.002 0.000 0.332 320 I C 0.600 176.725 176.117 0.013 0.000 1.565 320 I CA -0.582 60.725 61.300 0.012 0.000 1.050 320 I CB -0.030 37.977 38.000 0.011 0.000 1.348 320 I HN 0.312 nan 8.210 nan 0.000 0.506 321 R N 1.930 122.439 120.500 0.014 0.000 2.538 321 R HA 0.284 4.625 4.340 0.002 0.000 0.282 321 R C -0.175 176.135 176.300 0.017 0.000 1.009 321 R CA -0.046 56.063 56.100 0.016 0.000 1.063 321 R CB 0.486 30.797 30.300 0.017 0.000 0.945 321 R HN 0.403 nan 8.270 nan 0.000 0.414 322 I N 4.478 125.059 120.570 0.017 0.000 2.496 322 I HA 0.021 4.192 4.170 0.002 0.000 0.285 322 I C 0.509 176.639 176.117 0.021 0.000 1.080 322 I CA 0.261 61.572 61.300 0.018 0.000 1.404 322 I CB 0.907 38.917 38.000 0.017 0.000 1.403 322 I HN 0.527 nan 8.210 nan 0.000 0.539 323 K N 5.130 125.543 120.400 0.022 0.000 2.213 323 K HA 0.297 4.618 4.320 0.002 0.000 0.270 323 K C -0.048 176.564 176.600 0.021 0.000 1.002 323 K CA -0.568 55.733 56.287 0.023 0.000 0.868 323 K CB 1.059 33.573 32.500 0.024 0.000 1.093 323 K HN 0.689 nan 8.250 nan 0.000 0.454 324 T N 0.706 115.272 114.554 0.020 0.000 2.868 324 T HA 0.249 4.600 4.350 0.002 0.000 0.292 324 T C 1.341 176.041 174.700 0.000 0.000 1.028 324 T CA -0.288 61.822 62.100 0.017 0.000 1.059 324 T CB 1.584 70.464 68.868 0.020 0.000 0.991 324 T HN 0.576 nan 8.240 nan 0.000 0.531 325 A N 1.397 124.227 122.820 0.015 0.000 1.978 325 A HA 0.018 4.339 4.320 0.002 0.000 0.220 325 A C 2.267 179.778 177.584 -0.121 0.000 1.170 325 A CA 1.087 53.123 52.037 -0.001 0.000 0.636 325 A CB -0.988 18.085 19.000 0.123 0.000 0.810 325 A HN 0.896 nan 8.150 nan 0.000 0.448 326 L N 0.421 121.567 121.223 -0.129 0.000 2.012 326 L HA -0.211 4.130 4.340 0.002 0.000 0.210 326 L C 2.937 179.557 176.870 -0.415 0.000 1.073 326 L CA 2.299 56.931 54.840 -0.347 0.000 0.748 326 L CB -0.390 41.526 42.059 -0.237 0.000 0.891 326 L HN 0.646 nan 8.230 nan 0.000 0.431 327 S N -1.306 114.312 115.700 -0.137 0.000 2.406 327 S HA -0.092 4.379 4.470 0.002 0.000 0.228 327 S C 1.170 175.766 174.600 -0.008 0.000 1.020 327 S CA 0.068 58.276 58.200 0.014 0.000 0.965 327 S CB -0.107 63.138 63.200 0.076 0.000 0.798 327 S HN 0.303 nan 8.310 nan 0.000 0.488 331 N N 1.363 120.160 118.700 0.161 0.000 2.104 331 N HA 0.074 4.815 4.740 0.002 0.000 0.190 331 N C 1.020 176.558 175.510 0.048 0.000 1.024 331 N CA 1.210 54.309 53.050 0.082 0.000 0.853 331 N CB -0.176 38.344 38.487 0.056 0.000 1.008 331 N HN 0.345 nan 8.380 nan 0.000 0.424 335 K N 0.865 121.286 120.400 0.035 0.000 2.217 335 K HA 0.149 4.470 4.320 0.002 0.000 0.202 335 K C 0.605 177.233 176.600 0.047 0.000 1.051 335 K CA 0.858 57.169 56.287 0.040 0.000 0.952 335 K CB -0.488 32.038 32.500 0.044 0.000 0.736 335 K HN 0.391 nan 8.250 nan 0.000 0.453 336 V N 2.680 122.620 119.914 0.044 0.000 2.529 336 V HA -0.018 4.103 4.120 0.002 0.000 0.292 336 V C 0.933 177.057 176.094 0.050 0.000 1.028 336 V CA 0.748 63.078 62.300 0.051 0.000 1.074 336 V CB 0.694 32.534 31.823 0.029 0.000 0.958 336 V HN 0.244 nan 8.190 nan 0.000 0.481 337 T N 3.394 117.992 114.554 0.074 0.000 3.111 337 T HA 0.153 4.504 4.350 0.002 0.000 0.284 337 T C 0.069 174.799 174.700 0.050 0.000 0.983 337 T CA -0.177 61.953 62.100 0.051 0.000 0.900 337 T CB -0.217 68.677 68.868 0.043 0.000 1.132 337 T HN 0.535 nan 8.240 nan 0.000 0.531 338 Y N 3.549 123.813 120.300 -0.059 0.000 2.632 338 Y HA 0.263 4.814 4.550 0.002 0.000 0.329 338 Y C 0.148 175.960 175.900 -0.147 0.000 1.174 338 Y CA -0.455 57.578 58.100 -0.113 0.000 1.469 338 Y CB 0.257 38.602 38.460 -0.191 0.000 1.242 338 Y HN 0.025 nan 8.280 nan 0.000 0.540 339 D N 5.210 125.320 120.400 -0.483 0.000 2.217 339 D HA 0.171 4.813 4.640 0.002 0.000 0.243 339 D C 0.642 176.649 176.300 -0.488 0.000 1.054 339 D CA -0.272 53.520 54.000 -0.347 0.000 0.838 339 D CB 0.983 41.641 40.800 -0.237 0.000 1.162 339 D HN 0.688 nan 8.370 nan 0.000 0.472 340 I N 2.264 122.692 120.570 -0.237 0.000 2.286 340 I HA -0.195 3.976 4.170 0.002 0.000 0.248 340 I C 1.206 177.232 176.117 -0.152 0.000 1.115 340 I CA 0.942 62.142 61.300 -0.167 0.000 1.392 340 I CB 0.168 38.108 38.000 -0.101 0.000 1.065 340 I HN 0.476 nan 8.210 nan 0.000 0.418 341 D N 0.297 120.617 120.400 -0.133 0.000 2.224 341 D HA -0.125 4.516 4.640 0.002 0.000 0.205 341 D C 1.845 178.085 176.300 -0.101 0.000 0.965 341 D CA 0.973 54.918 54.000 -0.092 0.000 0.852 341 D CB -0.095 40.662 40.800 -0.071 0.000 0.947 341 D HN 0.373 nan 8.370 nan 0.000 0.494 342 E N -0.108 119.997 120.200 -0.158 0.000 2.472 342 E HA 0.218 4.569 4.350 0.002 0.000 0.196 342 E C 0.616 177.118 176.600 -0.164 0.000 1.033 342 E CA 0.128 56.444 56.400 -0.141 0.000 0.886 342 E CB 0.602 30.217 29.700 -0.142 0.000 0.944 342 E HN 0.088 nan 8.360 nan 0.000 0.492 343 A N 2.267 124.930 122.820 -0.262 0.000 2.640 343 A HA -0.216 4.105 4.320 0.002 0.000 0.300 343 A C -0.082 177.378 177.584 -0.206 0.000 1.499 343 A CA 1.556 53.463 52.037 -0.216 0.000 0.759 343 A CB -1.534 17.500 19.000 0.057 0.000 1.048 343 A HN 0.303 nan 8.150 nan 0.000 0.450 344 D N -2.583 117.447 120.400 -0.617 0.000 2.725 344 D HA 0.721 5.362 4.640 0.002 0.000 0.292 344 D C -0.060 176.021 176.300 -0.365 0.000 1.288 344 D CA 1.530 55.402 54.000 -0.214 0.000 0.784 344 D CB 0.953 41.763 40.800 0.017 0.000 1.308 344 D HN 1.820 nan 8.370 nan 0.000 0.429 345 G N 0.471 109.297 108.800 0.043 0.000 2.361 345 G HA2 0.199 4.160 3.960 0.002 0.000 0.331 345 G HA3 0.199 4.160 3.960 0.002 0.000 0.331 345 G C -1.687 173.360 174.900 0.244 0.000 1.324 345 G CA -0.750 44.401 45.100 0.084 0.000 0.984 345 G HN 0.432 nan 8.290 nan 0.000 0.586 346 D N 0.627 121.134 120.400 0.178 0.000 2.312 346 D HA 0.477 5.118 4.640 0.002 0.000 0.252 346 D C 0.916 177.336 176.300 0.200 0.000 1.150 346 D CA 0.386 54.493 54.000 0.179 0.000 0.870 346 D CB 1.577 42.446 40.800 0.114 0.000 1.153 346 D HN 0.990 nan 8.370 nan 0.000 0.457 347 V N -0.316 119.731 119.914 0.222 0.000 3.019 347 V HA 0.590 4.711 4.120 0.002 0.000 0.317 347 V C -0.273 175.911 176.094 0.150 0.000 1.094 347 V CA -0.978 61.440 62.300 0.197 0.000 1.000 347 V CB 2.135 34.125 31.823 0.279 0.000 1.060 347 V HN 0.227 nan 8.190 nan 0.000 0.443 348 I N 3.563 124.207 120.570 0.123 0.000 2.336 348 I HA 0.597 4.768 4.170 0.002 0.000 0.292 348 I C 0.122 176.318 176.117 0.131 0.000 0.991 348 I CA -0.413 60.951 61.300 0.108 0.000 1.227 348 I CB 1.182 39.217 38.000 0.059 0.000 1.366 348 I HN 0.777 nan 8.210 nan 0.000 0.466 349 V N 3.835 123.835 119.914 0.144 0.000 2.919 349 V HA 0.618 4.739 4.120 0.002 0.000 0.316 349 V C 0.075 176.273 176.094 0.174 0.000 1.077 349 V CA -0.990 61.396 62.300 0.144 0.000 0.977 349 V CB 2.167 34.055 31.823 0.107 0.000 1.039 349 V HN 0.651 nan 8.190 nan 0.000 0.441 350 N N 1.429 120.215 118.700 0.143 0.000 2.483 350 N HA 0.474 5.215 4.740 0.002 0.000 0.269 350 N C -0.312 175.166 175.510 -0.055 0.000 1.209 350 N CA 0.219 53.293 53.050 0.041 0.000 0.969 350 N CB 1.729 40.247 38.487 0.052 0.000 1.173 350 N HN 1.068 nan 8.380 nan 0.000 0.475 351 T N -1.780 112.677 114.554 -0.160 0.000 2.841 351 T HA 0.725 5.076 4.350 0.002 0.000 0.285 351 T C -0.919 173.569 174.700 -0.354 0.000 0.991 351 T CA -0.789 61.158 62.100 -0.256 0.000 0.966 351 T CB 1.261 69.963 68.868 -0.278 0.000 0.962 351 T HN 0.479 nan 8.240 nan 0.000 0.438 352 A N 3.377 125.953 122.820 -0.406 0.000 2.380 352 A HA 0.892 5.214 4.320 0.002 0.000 0.315 352 A C -1.351 175.931 177.584 -0.503 0.000 1.101 352 A CA -0.864 50.969 52.037 -0.341 0.000 0.771 352 A CB 1.091 20.003 19.000 -0.146 0.000 1.287 352 A HN 0.753 nan 8.150 nan 0.000 0.436 353 F N 0.820 120.769 119.950 -0.001 0.000 2.520 353 F HA 0.678 5.206 4.527 0.002 0.000 0.322 353 F C 0.189 176.003 175.800 0.024 0.000 1.103 353 F CA -0.608 57.401 58.000 0.015 0.000 0.926 353 F CB 1.958 40.962 39.000 0.007 0.000 1.154 353 F HN 0.594 nan 8.300 nan 0.000 0.453 354 I N -1.392 119.328 120.570 0.251 0.000 2.828 354 I HA 0.649 4.820 4.170 0.002 0.000 0.302 354 I C -1.004 175.237 176.117 0.206 0.000 1.101 354 I CA -1.137 60.274 61.300 0.186 0.000 1.031 354 I CB 1.889 39.979 38.000 0.150 0.000 1.231 354 I HN 0.225 nan 8.210 nan 0.000 0.427 355 D N 2.997 123.527 120.400 0.216 0.000 2.382 355 D HA 0.089 4.730 4.640 0.002 0.000 0.240 355 D C 0.955 177.367 176.300 0.186 0.000 1.146 355 D CA -0.142 53.974 54.000 0.193 0.000 0.897 355 D CB 1.110 42.031 40.800 0.202 0.000 1.197 355 D HN 0.662 nan 8.370 nan 0.000 0.432 356 K N 1.254 121.713 120.400 0.100 0.000 2.439 356 K HA -0.051 4.270 4.320 0.002 0.000 0.197 356 K C 1.052 177.656 176.600 0.007 0.000 1.041 356 K CA 0.644 56.969 56.287 0.063 0.000 0.970 356 K CB 0.146 32.669 32.500 0.038 0.000 0.773 356 K HN 0.216 nan 8.250 nan 0.000 0.479 357 K N 0.579 120.938 120.400 -0.067 0.000 2.113 357 K HA -0.158 4.163 4.320 0.002 0.000 0.208 357 K C 0.878 177.294 176.600 -0.308 0.000 1.047 357 K CA 1.682 57.810 56.287 -0.265 0.000 0.928 357 K CB -0.219 31.969 32.500 -0.519 0.000 0.716 357 K HN 0.259 nan 8.250 nan 0.000 0.446 358 Y N 0.574 120.901 120.300 0.044 0.000 2.493 358 Y HA 0.070 4.621 4.550 0.002 0.000 0.275 358 Y C 1.545 177.486 175.900 0.068 0.000 1.183 358 Y CA -0.237 57.894 58.100 0.052 0.000 1.258 358 Y CB 0.056 38.546 38.460 0.051 0.000 1.108 358 Y HN 0.048 nan 8.280 nan 0.000 0.521 359 L N 0.215 121.529 121.223 0.151 0.000 2.042 359 L HA -0.252 4.089 4.340 0.002 0.000 0.210 359 L C 1.644 178.607 176.870 0.154 0.000 1.076 359 L CA 2.160 57.080 54.840 0.133 0.000 0.749 359 L CB -0.347 41.752 42.059 0.066 0.000 0.893 359 L HN 0.261 nan 8.230 nan 0.000 0.432 360 D N -0.175 120.298 120.400 0.122 0.000 2.084 360 D HA -0.186 4.455 4.640 0.002 0.000 0.196 360 D C 2.061 178.474 176.300 0.188 0.000 0.985 360 D CA 1.242 55.327 54.000 0.140 0.000 0.826 360 D CB 0.238 41.088 40.800 0.083 0.000 0.978 360 D HN 0.340 nan 8.370 nan 0.000 0.456 361 E N 0.202 120.501 120.200 0.165 0.000 2.077 361 E HA -0.056 4.295 4.350 0.002 0.000 0.193 361 E C 1.966 178.656 176.600 0.150 0.000 0.989 361 E CA 1.204 57.697 56.400 0.154 0.000 0.800 361 E CB -0.256 29.551 29.700 0.178 0.000 0.746 361 E HN 0.263 nan 8.360 nan 0.000 0.452 362 A N 0.274 123.203 122.820 0.182 0.000 1.898 362 A HA -0.141 4.180 4.320 0.002 0.000 0.216 362 A C 2.037 179.721 177.584 0.167 0.000 1.181 362 A CA 1.035 53.161 52.037 0.149 0.000 0.620 362 A CB -0.722 18.374 19.000 0.160 0.000 0.819 362 A HN 0.336 nan 8.150 nan 0.000 0.442 363 F N 1.277 121.280 119.950 0.088 0.000 2.134 363 F HA -0.176 4.352 4.527 0.002 0.000 0.299 363 F C 1.761 177.621 175.800 0.100 0.000 1.097 363 F CA 1.993 60.066 58.000 0.121 0.000 1.264 363 F CB -0.412 38.664 39.000 0.127 0.000 1.001 363 F HN 0.360 nan 8.300 nan 0.000 0.479 364 D N 0.042 120.446 120.400 0.008 0.000 2.144 364 D HA -0.171 4.470 4.640 0.002 0.000 0.200 364 D C 2.195 178.432 176.300 -0.104 0.000 0.978 364 D CA 1.728 55.674 54.000 -0.090 0.000 0.833 364 D CB -0.204 40.612 40.800 0.026 0.000 0.961 364 D HN 0.411 nan 8.370 nan 0.000 0.470 365 I N -0.299 120.238 120.570 -0.056 0.000 2.233 365 I HA -0.180 3.992 4.170 0.002 0.000 0.243 365 I C 2.000 178.046 176.117 -0.119 0.000 1.093 365 I CA 0.237 61.497 61.300 -0.067 0.000 1.380 365 I CB -0.119 37.860 38.000 -0.035 0.000 1.067 365 I HN 0.100 nan 8.210 nan 0.000 0.413 366 L N 0.950 122.076 121.223 -0.161 0.000 2.042 366 L HA -0.231 4.110 4.340 0.002 0.000 0.210 366 L C 2.424 179.107 176.870 -0.311 0.000 1.076 366 L CA 1.832 56.488 54.840 -0.306 0.000 0.749 366 L CB -1.063 40.680 42.059 -0.526 0.000 0.893 366 L HN 0.178 nan 8.230 nan 0.000 0.432 367 K N -0.962 119.260 120.400 -0.297 0.000 2.063 367 K HA -0.182 4.139 4.320 0.002 0.000 0.208 367 K C 2.016 178.538 176.600 -0.130 0.000 1.048 367 K CA 1.185 57.363 56.287 -0.183 0.000 0.928 367 K CB -0.007 32.319 32.500 -0.291 0.000 0.713 367 K HN 0.244 nan 8.250 nan 0.000 0.442 368 E N 0.196 120.320 120.200 -0.126 0.000 2.106 368 E HA -0.142 4.209 4.350 0.002 0.000 0.192 368 E C 1.963 178.487 176.600 -0.127 0.000 0.984 368 E CA 1.031 57.371 56.400 -0.099 0.000 0.806 368 E CB -0.083 29.573 29.700 -0.074 0.000 0.750 368 E HN 0.302 nan 8.360 nan 0.000 0.458 369 A N 0.247 122.984 122.820 -0.137 0.000 1.877 369 A HA -0.190 4.131 4.320 0.002 0.000 0.216 369 A C 2.020 179.433 177.584 -0.285 0.000 1.186 369 A CA 1.332 53.260 52.037 -0.182 0.000 0.620 369 A CB -0.965 17.923 19.000 -0.187 0.000 0.822 369 A HN 0.286 nan 8.150 nan 0.000 0.443 370 Y N -0.097 119.953 120.300 -0.417 0.000 2.439 370 Y HA -0.083 4.469 4.550 0.002 0.000 0.292 370 Y C 2.431 177.830 175.900 -0.834 0.000 1.130 370 Y CA 1.411 59.159 58.100 -0.587 0.000 1.254 370 Y CB 0.029 38.103 38.460 -0.643 0.000 1.000 370 Y HN 0.241 nan 8.280 nan 0.000 0.554 371 K N 0.357 120.442 120.400 -0.524 0.000 2.057 371 K HA -0.114 4.208 4.320 0.002 0.000 0.206 371 K C 1.473 177.981 176.600 -0.153 0.000 1.050 371 K CA 0.981 57.094 56.287 -0.289 0.000 0.935 371 K CB -0.083 32.378 32.500 -0.064 0.000 0.715 371 K HN 0.181 nan 8.250 nan 0.000 0.439 372 K N 0.071 120.377 120.400 -0.156 0.000 2.611 372 K HA -0.019 4.302 4.320 0.002 0.000 0.193 372 K C 0.773 177.287 176.600 -0.143 0.000 1.026 372 K CA 0.636 56.854 56.287 -0.115 0.000 1.063 372 K CB 0.251 32.696 32.500 -0.092 0.000 0.839 372 K HN 0.440 nan 8.250 nan 0.000 0.505 373 G N 1.496 110.189 108.800 -0.178 0.000 2.184 373 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 373 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 373 G C 0.227 174.987 174.900 -0.234 0.000 0.975 373 G CA 0.045 45.046 45.100 -0.166 0.000 0.642 373 G HN 0.238 nan 8.290 nan 0.000 0.536 374 L N 0.426 121.468 121.223 -0.301 0.000 2.464 374 L HA 0.520 4.861 4.340 0.002 0.000 0.264 374 L C 1.508 178.043 176.870 -0.558 0.000 1.199 374 L CA 0.781 55.417 54.840 -0.339 0.000 0.818 374 L CB 0.588 42.487 42.059 -0.267 0.000 1.102 374 L HN 1.197 nan 8.230 nan 0.000 0.473 375 G N 2.301 110.842 108.800 -0.431 0.000 2.846 375 G HA2 -0.230 3.731 3.960 0.002 0.000 0.660 375 G HA3 -0.230 3.731 3.960 0.002 0.000 0.660 375 G C -0.927 173.804 174.900 -0.283 0.000 1.464 375 G CA -0.819 44.006 45.100 -0.458 0.000 0.891 375 G HN 0.516 nan 8.290 nan 0.000 0.552 376 I N 2.030 122.527 120.570 -0.121 0.000 2.331 376 I HA 0.522 4.693 4.170 0.002 0.000 0.292 376 I C 1.059 177.074 176.117 -0.169 0.000 0.998 376 I CA 0.840 62.100 61.300 -0.068 0.000 1.267 376 I CB 1.263 39.271 38.000 0.013 0.000 1.386 376 I HN 2.067 nan 8.210 nan 0.000 0.476 377 S N 4.629 120.142 115.700 -0.312 0.000 3.795 377 S HA -0.192 4.279 4.470 0.002 0.000 0.639 377 S C 0.281 174.867 174.600 -0.024 0.000 2.014 377 S CA 0.585 58.400 58.200 -0.642 0.000 2.183 377 S CB -0.578 61.738 63.200 -1.473 0.000 0.328 377 S HN 0.905 nan 8.310 nan 0.000 1.794 378 D N -0.086 120.345 120.400 0.052 0.000 2.369 378 D HA 0.252 4.893 4.640 0.002 0.000 0.211 378 D C 0.684 177.133 176.300 0.248 0.000 1.077 378 D CA 0.020 54.251 54.000 0.385 0.000 0.842 378 D CB -0.117 40.894 40.800 0.352 0.000 0.947 378 D HN 0.641 nan 8.370 nan 0.000 0.509 379 R N 0.071 120.594 120.500 0.038 0.000 2.589 379 R HA 0.565 4.906 4.340 0.002 0.000 0.293 379 R C -1.195 175.042 176.300 -0.106 0.000 0.963 379 R CA -0.689 55.296 56.100 -0.191 0.000 0.905 379 R CB 1.064 31.077 30.300 -0.479 0.000 1.144 379 R HN 0.012 nan 8.270 nan 0.000 0.459 380 F N -0.513 119.238 119.950 -0.331 0.000 2.631 380 F HA 0.715 5.243 4.527 0.002 0.000 0.308 380 F C -0.198 175.516 175.800 -0.143 0.000 1.097 380 F CA -1.481 56.380 58.000 -0.231 0.000 0.952 380 F CB 1.099 39.899 39.000 -0.333 0.000 1.307 380 F HN 0.517 nan 8.300 nan 0.000 0.450 381 G N 1.259 110.092 108.800 0.054 0.000 2.356 381 G HA2 0.569 4.530 3.960 0.002 0.000 0.298 381 G HA3 0.569 4.530 3.960 0.002 0.000 0.298 381 G C -1.488 173.455 174.900 0.072 0.000 1.145 381 G CA -0.699 44.395 45.100 -0.011 0.000 0.850 381 G HN 0.997 nan 8.290 nan 0.000 0.487 382 I N 2.973 123.546 120.570 0.005 0.000 2.649 382 I HA 0.283 4.454 4.170 0.002 0.000 0.275 382 I C -0.888 175.230 176.117 0.001 0.000 1.153 382 I CA -0.409 60.922 61.300 0.051 0.000 1.069 382 I CB 1.209 39.277 38.000 0.114 0.000 1.227 382 I HN 0.212 nan 8.210 nan 0.000 0.505 383 V N 5.443 125.366 119.914 0.016 0.000 2.427 383 V HA 0.297 4.418 4.120 0.002 0.000 0.286 383 V C 0.243 176.359 176.094 0.037 0.000 1.034 383 V CA -0.612 61.697 62.300 0.015 0.000 0.893 383 V CB 1.786 33.622 31.823 0.022 0.000 0.982 383 V HN 0.628 nan 8.190 nan 0.000 0.452 384 E N 3.478 123.690 120.200 0.020 0.000 2.159 384 E HA 0.137 4.488 4.350 0.002 0.000 0.272 384 E C -0.029 176.600 176.600 0.047 0.000 1.138 384 E CA 0.147 56.564 56.400 0.029 0.000 0.915 384 E CB 0.442 30.145 29.700 0.005 0.000 1.028 384 E HN 0.730 nan 8.360 nan 0.000 0.423 385 E N 3.192 123.438 120.200 0.076 0.000 2.790 385 E HA 0.178 4.529 4.350 0.002 0.000 0.256 385 E C 0.677 177.304 176.600 0.045 0.000 1.246 385 E CA -0.143 56.306 56.400 0.082 0.000 1.041 385 E CB 0.546 30.337 29.700 0.150 0.000 1.272 385 E HN 0.572 nan 8.360 nan 0.000 0.603 386 N N -0.853 117.862 118.700 0.026 0.000 2.022 386 N HA -0.178 4.564 4.740 0.002 0.000 0.194 386 N C 0.684 176.196 175.510 0.004 0.000 1.057 386 N CA 1.767 54.820 53.050 0.006 0.000 0.849 386 N CB 0.031 38.512 38.487 -0.010 0.000 1.044 386 N HN 0.608 nan 8.380 nan 0.000 0.424 387 D N -1.086 119.311 120.400 -0.005 0.000 2.469 387 D HA 0.032 4.673 4.640 0.002 0.000 0.213 387 D C 0.248 176.557 176.300 0.015 0.000 1.135 387 D CA -0.111 53.887 54.000 -0.003 0.000 0.834 387 D CB 0.348 41.136 40.800 -0.021 0.000 1.009 387 D HN 0.358 nan 8.370 nan 0.000 0.507 388 R N -0.207 120.313 120.500 0.033 0.000 2.922 388 R HA 0.611 4.952 4.340 0.002 0.000 0.256 388 R C -0.995 175.400 176.300 0.158 0.000 1.138 388 R CA -0.867 55.290 56.100 0.094 0.000 0.995 388 R CB 1.090 31.427 30.300 0.061 0.000 1.226 388 R HN -0.206 nan 8.270 nan 0.000 0.481 389 I N 1.377 122.079 120.570 0.221 0.000 2.389 389 I HA 0.331 4.502 4.170 0.002 0.000 0.288 389 I C -0.154 176.099 176.117 0.227 0.000 0.999 389 I CA -0.909 60.506 61.300 0.191 0.000 1.129 389 I CB 1.506 39.588 38.000 0.138 0.000 1.288 389 I HN 0.640 nan 8.210 nan 0.000 0.444 390 K N 6.985 127.480 120.400 0.159 0.000 2.258 390 K HA 0.582 4.903 4.320 0.002 0.000 0.284 390 K C -0.956 175.600 176.600 -0.074 0.000 1.051 390 K CA -0.239 56.005 56.287 -0.073 0.000 0.923 390 K CB 0.792 33.268 32.500 -0.039 0.000 1.046 390 K HN 0.508 nan 8.250 nan 0.000 0.474 391 I N 4.173 124.653 120.570 -0.150 0.000 2.404 391 I HA 0.213 4.384 4.170 0.002 0.000 0.293 391 I C -0.467 175.617 176.117 -0.055 0.000 0.992 391 I CA -0.732 60.549 61.300 -0.032 0.000 1.149 391 I CB 1.925 39.928 38.000 0.005 0.000 1.315 391 I HN 0.555 nan 8.210 nan 0.000 0.446 392 Q N 4.661 124.483 119.800 0.036 0.000 2.330 392 Q HA 0.512 4.853 4.340 0.002 0.000 0.269 392 Q C -0.871 175.203 176.000 0.123 0.000 1.022 392 Q CA -0.805 55.024 55.803 0.043 0.000 0.796 392 Q CB 2.553 31.310 28.738 0.032 0.000 1.271 392 Q HN 0.732 nan 8.270 nan 0.000 0.450 393 T N -0.779 113.845 114.554 0.116 0.000 2.863 393 T HA 0.629 4.980 4.350 0.002 0.000 0.285 393 T C 0.008 174.797 174.700 0.147 0.000 1.009 393 T CA -0.753 61.449 62.100 0.169 0.000 0.989 393 T CB 0.936 69.900 68.868 0.160 0.000 1.004 393 T HN 0.400 nan 8.240 nan 0.000 0.455 394 I N 2.225 122.885 120.570 0.150 0.000 2.556 394 I HA 0.179 4.350 4.170 0.002 0.000 0.284 394 I C 0.785 176.976 176.117 0.123 0.000 1.114 394 I CA -0.550 60.825 61.300 0.125 0.000 1.418 394 I CB 0.292 38.339 38.000 0.078 0.000 1.394 394 I HN 0.743 nan 8.210 nan 0.000 0.552 395 C N 4.832 124.211 119.300 0.130 0.000 2.595 395 C HA 0.253 4.714 4.460 0.002 0.000 0.384 395 C C 1.896 176.950 174.990 0.107 0.000 1.289 395 C CA -0.411 58.682 59.018 0.125 0.000 2.372 395 C CB 0.763 28.555 27.740 0.087 0.000 2.593 395 C HN 0.951 nan 8.230 nan 0.000 0.639 396 A N 0.908 123.798 122.820 0.116 0.000 2.019 396 A HA -0.080 4.241 4.320 0.002 0.000 0.219 396 A C 2.103 179.716 177.584 0.048 0.000 1.164 396 A CA 1.667 53.768 52.037 0.108 0.000 0.644 396 A CB -0.620 18.469 19.000 0.150 0.000 0.805 396 A HN 0.859 nan 8.150 nan 0.000 0.449 397 V N 0.016 119.930 119.914 -0.000 0.000 2.720 397 V HA -0.195 3.926 4.120 0.002 0.000 0.256 397 V C 2.420 178.505 176.094 -0.016 0.000 1.082 397 V CA 2.719 64.993 62.300 -0.043 0.000 1.101 397 V CB -0.870 30.889 31.823 -0.107 0.000 0.693 397 V HN 0.656 nan 8.190 nan 0.000 0.479 398 T N 0.539 115.100 114.554 0.012 0.000 2.708 398 T HA -0.139 4.212 4.350 0.002 0.000 0.266 398 T C 1.779 176.427 174.700 -0.087 0.000 1.037 398 T CA 1.648 63.752 62.100 0.006 0.000 1.146 398 T CB -0.291 68.627 68.868 0.083 0.000 0.865 398 T HN 0.306 nan 8.240 nan 0.000 0.435 399 L N 1.813 122.985 121.223 -0.085 0.000 1.990 399 L HA -0.125 4.216 4.340 0.002 0.000 0.213 399 L C 2.239 178.929 176.870 -0.300 0.000 1.072 399 L CA 1.765 56.435 54.840 -0.283 0.000 0.755 399 L CB -1.154 40.867 42.059 -0.063 0.000 0.889 399 L HN 0.204 nan 8.230 nan 0.000 0.432 400 D N -0.684 119.714 120.400 -0.003 0.000 2.106 400 D HA -0.189 4.452 4.640 0.002 0.000 0.191 400 D C 2.104 178.439 176.300 0.058 0.000 0.997 400 D CA 1.608 55.675 54.000 0.113 0.000 0.834 400 D CB -0.592 40.248 40.800 0.066 0.000 0.956 400 D HN 0.425 nan 8.370 nan 0.000 0.448 401 G N 0.834 109.629 108.800 -0.009 0.000 2.446 401 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 401 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 401 G C 1.861 176.729 174.900 -0.054 0.000 1.168 401 G CA 0.600 45.694 45.100 -0.009 0.000 0.771 401 G HN 0.288 nan 8.290 nan 0.000 0.551 402 I N -0.150 120.312 120.570 -0.180 0.000 2.208 402 I HA -0.161 4.010 4.170 0.002 0.000 0.245 402 I C 2.434 178.437 176.117 -0.190 0.000 1.097 402 I CA 0.910 62.052 61.300 -0.263 0.000 1.363 402 I CB -0.232 37.454 38.000 -0.523 0.000 1.051 402 I HN 0.052 nan 8.210 nan 0.000 0.413 403 F N -0.082 119.841 119.950 -0.044 0.000 2.206 403 F HA -0.154 4.374 4.527 0.002 0.000 0.298 403 F C 2.197 177.983 175.800 -0.023 0.000 1.090 403 F CA 0.911 58.889 58.000 -0.037 0.000 1.323 403 F CB -0.924 38.059 39.000 -0.030 0.000 1.028 403 F HN -0.004 nan 8.300 nan 0.000 0.492 404 L N 0.575 121.897 121.223 0.165 0.000 2.131 404 L HA -0.114 4.227 4.340 0.002 0.000 0.210 404 L C 2.279 179.179 176.870 0.050 0.000 1.092 404 L CA 1.651 56.545 54.840 0.090 0.000 0.759 404 L CB -0.491 41.610 42.059 0.070 0.000 0.903 404 L HN -0.006 nan 8.230 nan 0.000 0.435 405 R N -0.649 119.872 120.500 0.035 0.000 2.280 405 R HA -0.008 4.333 4.340 0.002 0.000 0.207 405 R C 0.634 176.942 176.300 0.014 0.000 1.043 405 R CA 1.069 57.176 56.100 0.012 0.000 1.006 405 R CB -0.491 29.806 30.300 -0.005 0.000 0.885 405 R HN 0.498 nan 8.270 nan 0.000 0.467 406 N N -0.029 118.694 118.700 0.039 0.000 2.273 406 N HA 0.064 4.806 4.740 0.002 0.000 0.231 406 N C -0.675 174.859 175.510 0.040 0.000 1.134 406 N CA -0.111 52.963 53.050 0.040 0.000 0.856 406 N CB 1.107 39.633 38.487 0.064 0.000 1.068 406 N HN -0.126 nan 8.380 nan 0.000 0.510 407 S N -0.362 115.357 115.700 0.032 0.000 3.635 407 S HA -0.123 4.348 4.470 0.002 0.000 0.328 407 S C -0.191 174.417 174.600 0.014 0.000 1.135 407 S CA 0.368 58.577 58.200 0.015 0.000 0.942 407 S CB -1.428 61.771 63.200 -0.001 0.000 0.930 407 S HN 0.205 nan 8.310 nan 0.000 0.512 408 V N 2.160 122.098 119.914 0.041 0.000 2.239 408 V HA 0.303 4.424 4.120 0.002 0.000 0.267 408 V C -1.933 174.176 176.094 0.025 0.000 1.056 408 V CA -1.733 60.572 62.300 0.008 0.000 0.830 408 V CB 0.771 32.573 31.823 -0.035 0.000 1.090 408 V HN 0.123 nan 8.190 nan 0.000 0.459 409 P HA 0.200 nan 4.420 nan 0.000 0.270 409 P C -0.746 176.568 177.300 0.025 0.000 1.242 409 P CA -0.047 63.070 63.100 0.029 0.000 0.768 409 P CB 1.349 33.053 31.700 0.008 0.000 0.820 410 L N 5.587 126.846 121.223 0.059 0.000 2.325 410 L HA 0.389 4.730 4.340 0.002 0.000 0.281 410 L C -0.135 176.782 176.870 0.079 0.000 1.004 410 L CA -0.578 54.282 54.840 0.034 0.000 0.823 410 L CB 1.262 43.354 42.059 0.054 0.000 1.236 410 L HN 0.231 nan 8.230 nan 0.000 0.415 411 I N 6.953 127.555 120.570 0.054 0.000 2.297 411 I HA 0.342 4.513 4.170 0.002 0.000 0.291 411 I C -2.099 174.028 176.117 0.017 0.000 1.033 411 I CA -1.749 59.596 61.300 0.074 0.000 1.253 411 I CB 0.907 38.958 38.000 0.085 0.000 1.396 411 I HN 0.407 nan 8.210 nan 0.000 0.476 412 P HA 0.185 nan 4.420 nan 0.000 0.276 412 P C -0.202 177.155 177.300 0.096 0.000 1.235 412 P CA -0.296 62.801 63.100 -0.006 0.000 0.772 412 P CB 1.065 32.587 31.700 -0.296 0.000 0.871 413 K N 2.204 122.672 120.400 0.113 0.000 2.363 413 K HA 0.194 4.515 4.320 0.002 0.000 0.215 413 K C 0.118 176.300 176.600 -0.696 0.000 1.179 413 K CA 1.079 57.136 56.287 -0.384 0.000 0.856 413 K CB 0.082 32.214 32.500 -0.613 0.000 1.371 413 K HN 0.413 nan 8.250 nan 0.000 0.455 414 Y N -0.191 120.092 120.300 -0.029 0.000 2.545 414 Y HA 0.617 5.167 4.550 0.001 0.000 0.348 414 Y C 0.308 175.961 175.900 -0.412 0.000 1.002 414 Y CA -1.411 56.462 58.100 -0.378 0.000 1.039 414 Y CB 2.107 40.389 38.460 -0.297 0.000 1.271 414 Y HN 0.068 nan 8.280 nan 0.000 0.467 415 G N -0.293 108.292 108.800 -0.359 0.000 2.513 415 G HA2 0.667 4.628 3.960 0.002 0.000 0.317 415 G HA3 0.667 4.628 3.960 0.002 0.000 0.317 415 G C -0.568 174.517 174.900 0.310 0.000 1.277 415 G CA -0.393 44.727 45.100 0.032 0.000 0.955 415 G HN 1.000 nan 8.290 nan 0.000 0.484 416 G N -0.126 108.993 108.800 0.531 0.000 2.500 416 G HA2 0.474 4.435 3.960 0.002 0.000 0.299 416 G HA3 0.474 4.435 3.960 0.002 0.000 0.299 416 G C -1.473 173.532 174.900 0.176 0.000 1.242 416 G CA -0.813 44.485 45.100 0.331 0.000 0.859 416 G HN 0.708 nan 8.290 nan 0.000 0.481 417 I N 1.385 121.855 120.570 -0.167 0.000 2.339 417 I HA 0.402 4.573 4.170 0.002 0.000 0.290 417 I C -0.367 175.578 176.117 -0.286 0.000 0.994 417 I CA -0.525 60.641 61.300 -0.223 0.000 1.191 417 I CB 1.736 39.527 38.000 -0.349 0.000 1.343 417 I HN 0.169 nan 8.210 nan 0.000 0.458 418 L N 6.924 127.919 121.223 -0.381 0.000 2.272 418 L HA 0.403 4.744 4.340 0.002 0.000 0.289 418 L C -0.062 176.682 176.870 -0.209 0.000 1.032 418 L CA -0.277 54.236 54.840 -0.545 0.000 0.810 418 L CB 1.294 43.004 42.059 -0.581 0.000 1.205 418 L HN 0.679 nan 8.230 nan 0.000 0.422 419 E N 5.671 125.743 120.200 -0.212 0.000 2.146 419 E HA 0.325 4.676 4.350 0.002 0.000 0.282 419 E C -0.962 175.569 176.600 -0.114 0.000 0.989 419 E CA -0.554 55.771 56.400 -0.125 0.000 0.799 419 E CB 1.081 30.704 29.700 -0.127 0.000 1.088 419 E HN 0.559 nan 8.360 nan 0.000 0.397 420 I N 5.520 126.087 120.570 -0.004 0.000 2.412 420 I HA 0.187 4.358 4.170 0.002 0.000 0.279 420 I C 0.045 176.153 176.117 -0.014 0.000 1.063 420 I CA -0.277 61.008 61.300 -0.025 0.000 1.193 420 I CB 1.011 39.035 38.000 0.039 0.000 1.370 420 I HN 0.476 nan 8.210 nan 0.000 0.479 421 T N 1.273 115.793 114.554 -0.056 0.000 2.708 421 T HA 0.304 4.655 4.350 0.002 0.000 0.256 421 T C 1.175 175.849 174.700 -0.044 0.000 0.946 421 T CA -0.699 61.373 62.100 -0.047 0.000 1.039 421 T CB 1.204 70.040 68.868 -0.055 0.000 1.557 421 T HN 0.303 nan 8.240 nan 0.000 0.576 422 E N 0.920 121.097 120.200 -0.038 0.000 2.049 422 E HA -0.180 4.171 4.350 0.002 0.000 0.198 422 E C 1.029 177.610 176.600 -0.032 0.000 1.007 422 E CA 1.588 57.969 56.400 -0.031 0.000 0.809 422 E CB -0.045 29.638 29.700 -0.028 0.000 0.749 422 E HN 0.561 nan 8.360 nan 0.000 0.450 423 D N -0.823 119.555 120.400 -0.036 0.000 2.510 423 D HA 0.093 4.734 4.640 0.002 0.000 0.234 423 D C -0.405 175.869 176.300 -0.044 0.000 1.178 423 D CA 0.110 54.090 54.000 -0.034 0.000 0.816 423 D CB 0.852 41.637 40.800 -0.025 0.000 1.143 423 D HN -0.041 nan 8.370 nan 0.000 0.526 424 K N 0.966 121.330 120.400 -0.059 0.000 2.221 424 K HA 0.418 4.739 4.320 0.002 0.000 0.258 424 K C -0.497 176.025 176.600 -0.130 0.000 0.944 424 K CA -0.453 55.788 56.287 -0.077 0.000 0.823 424 K CB 2.358 34.819 32.500 -0.065 0.000 1.113 424 K HN -0.136 nan 8.250 nan 0.000 0.431 425 E N 3.652 123.739 120.200 -0.187 0.000 2.255 425 E HA 0.165 4.517 4.350 0.002 0.000 0.245 425 E C -1.081 175.281 176.600 -0.396 0.000 0.909 425 E CA -0.574 55.596 56.400 -0.383 0.000 0.747 425 E CB 1.058 30.422 29.700 -0.562 0.000 1.215 425 E HN 0.462 nan 8.360 nan 0.000 0.424 426 R N 1.671 122.009 120.500 -0.270 0.000 2.626 426 R HA 0.408 4.749 4.340 0.002 0.000 0.274 426 R C -1.007 175.239 176.300 -0.090 0.000 1.031 426 R CA -0.891 55.158 56.100 -0.086 0.000 0.898 426 R CB 0.873 31.152 30.300 -0.034 0.000 1.222 426 R HN 0.041 nan 8.270 nan 0.000 0.455 427 F N 2.544 122.486 119.950 -0.014 0.000 2.495 427 F HA 0.166 4.695 4.527 0.002 0.000 0.365 427 F C 1.788 177.525 175.800 -0.104 0.000 1.090 427 F CA -0.202 57.769 58.000 -0.049 0.000 1.235 427 F CB 0.974 39.941 39.000 -0.055 0.000 1.119 427 F HN 0.563 nan 8.300 nan 0.000 0.562 428 I N -1.979 118.592 120.570 0.002 0.000 3.939 428 I HA 0.357 4.528 4.170 0.002 0.000 0.313 428 I C -0.390 175.671 176.117 -0.094 0.000 1.274 428 I CA 0.304 61.566 61.300 -0.062 0.000 1.301 428 I CB 0.417 38.356 38.000 -0.102 0.000 1.105 428 I HN 0.258 nan 8.210 nan 0.000 0.427 429 D N 1.901 122.218 120.400 -0.137 0.000 2.837 429 D HA 0.617 5.258 4.640 0.002 0.000 0.220 429 D C -1.117 175.077 176.300 -0.176 0.000 1.236 429 D CA -0.205 53.678 54.000 -0.194 0.000 0.838 429 D CB 3.362 43.964 40.800 -0.330 0.000 1.647 429 D HN 0.241 nan 8.370 nan 0.000 0.486 430 I N -1.756 118.799 120.570 -0.026 0.000 2.994 430 I HA 0.654 4.825 4.170 0.002 0.000 0.306 430 I C -1.128 175.088 176.117 0.166 0.000 1.195 430 I CA -0.987 60.347 61.300 0.056 0.000 1.001 430 I CB 2.634 40.527 38.000 -0.178 0.000 1.244 430 I HN 0.180 nan 8.210 nan 0.000 0.437 431 I N 1.854 122.530 120.570 0.177 0.000 2.582 431 I HA 0.545 4.716 4.170 0.002 0.000 0.292 431 I C 0.384 176.501 176.117 -0.001 0.000 1.066 431 I CA -0.642 60.707 61.300 0.081 0.000 1.053 431 I CB 2.234 40.265 38.000 0.053 0.000 1.241 431 I HN 0.847 nan 8.210 nan 0.000 0.421 432 G N 3.615 112.448 108.800 0.055 0.000 2.403 432 G HA2 0.196 4.158 3.960 0.002 0.000 0.259 432 G HA3 0.196 4.158 3.960 0.002 0.000 0.259 432 G C 0.007 174.845 174.900 -0.105 0.000 1.244 432 G CA -0.009 45.096 45.100 0.009 0.000 0.849 432 G HN 0.578 nan 8.290 nan 0.000 0.532 433 Y N 0.920 121.184 120.300 -0.060 0.000 2.242 433 Y HA -0.117 4.433 4.550 0.001 0.000 0.291 433 Y C 2.617 178.465 175.900 -0.086 0.000 1.137 433 Y CA 1.626 59.673 58.100 -0.089 0.000 1.181 433 Y CB 0.054 38.423 38.460 -0.150 0.000 0.989 433 Y HN 0.634 nan 8.280 nan 0.000 0.527 434 D N -1.634 118.803 120.400 0.062 0.000 2.347 434 D HA -0.002 4.639 4.640 0.002 0.000 0.215 434 D C 1.849 178.169 176.300 0.033 0.000 0.976 434 D CA 1.177 55.196 54.000 0.032 0.000 0.884 434 D CB -0.558 40.254 40.800 0.020 0.000 0.915 434 D HN 0.304 nan 8.370 nan 0.000 0.526 435 G N -1.020 107.799 108.800 0.032 0.000 3.228 435 G HA2 0.245 4.206 3.960 0.002 0.000 0.245 435 G HA3 0.245 4.206 3.960 0.002 0.000 0.245 435 G C -0.048 174.867 174.900 0.025 0.000 1.051 435 G CA -0.328 44.790 45.100 0.029 0.000 0.809 435 G HN 0.179 nan 8.290 nan 0.000 0.531 436 S N -0.175 115.542 115.700 0.029 0.000 2.513 436 S HA 0.433 4.904 4.470 0.002 0.000 0.299 436 S C 0.753 175.371 174.600 0.029 0.000 1.087 436 S CA -0.337 57.877 58.200 0.023 0.000 1.012 436 S CB 1.876 65.084 63.200 0.013 0.000 1.044 436 S HN 0.274 nan 8.310 nan 0.000 0.485 437 S N 1.189 116.902 115.700 0.021 0.000 2.597 437 S HA 0.358 4.830 4.470 0.002 0.000 0.224 437 S C 0.137 174.751 174.600 0.024 0.000 0.955 437 S CA -0.302 57.912 58.200 0.022 0.000 0.933 437 S CB -0.510 62.701 63.200 0.018 0.000 0.788 437 S HN 0.537 nan 8.310 nan 0.000 0.488 438 L N 1.417 122.652 121.223 0.021 0.000 2.330 438 L HA 0.529 4.870 4.340 0.002 0.000 0.271 438 L C -0.389 176.504 176.870 0.039 0.000 1.013 438 L CA -0.961 53.889 54.840 0.018 0.000 0.816 438 L CB 1.245 43.296 42.059 -0.013 0.000 1.287 438 L HN 0.045 nan 8.230 nan 0.000 0.435 439 D N 2.302 122.732 120.400 0.050 0.000 2.343 439 D HA 0.138 4.779 4.640 0.002 0.000 0.255 439 D C -1.825 174.499 176.300 0.040 0.000 1.187 439 D CA -1.798 52.245 54.000 0.071 0.000 0.875 439 D CB 1.732 42.594 40.800 0.104 0.000 1.136 439 D HN 0.149 nan 8.370 nan 0.000 0.469 440 P HA -0.097 nan 4.420 nan 0.000 0.218 440 P C 0.597 178.004 177.300 0.179 0.000 1.149 440 P CA 1.234 64.343 63.100 0.015 0.000 0.817 440 P CB 0.070 31.793 31.700 0.038 0.000 0.785 441 H N -1.239 117.984 119.070 0.255 0.000 2.524 441 H HA -0.029 4.529 4.556 0.002 0.000 0.282 441 H C 2.022 177.508 175.328 0.265 0.000 1.016 441 H CA 0.354 56.596 56.048 0.322 0.000 1.270 441 H CB 0.079 30.032 29.762 0.317 0.000 1.394 441 H HN 0.287 nan 8.280 nan 0.000 0.568 442 E N 1.093 121.436 120.200 0.238 0.000 2.158 442 E HA -0.096 4.255 4.350 0.002 0.000 0.191 442 E C 1.757 178.424 176.600 0.111 0.000 0.982 442 E CA 0.675 57.153 56.400 0.130 0.000 0.823 442 E CB 0.331 30.066 29.700 0.058 0.000 0.766 442 E HN 0.241 nan 8.360 nan 0.000 0.468 443 V N 0.264 120.178 119.914 0.001 0.000 2.407 443 V HA -0.118 4.003 4.120 0.002 0.000 0.245 443 V C 1.459 177.590 176.094 0.061 0.000 1.041 443 V CA 1.164 63.387 62.300 -0.128 0.000 1.040 443 V CB -0.394 31.118 31.823 -0.518 0.000 0.671 443 V HN 0.251 nan 8.190 nan 0.000 0.455 444 F N -1.197 118.958 119.950 0.342 0.000 2.727 444 F HA 0.274 4.802 4.527 0.002 0.000 0.302 444 F C 1.688 177.706 175.800 0.364 0.000 1.097 444 F CA -0.909 57.322 58.000 0.385 0.000 1.330 444 F CB -0.778 38.384 39.000 0.270 0.000 1.084 444 F HN 0.068 nan 8.300 nan 0.000 0.578 445 F N 1.703 121.838 119.950 0.309 0.000 2.102 445 F HA -0.224 4.304 4.527 0.002 0.000 0.298 445 F C 1.980 177.808 175.800 0.047 0.000 1.105 445 F CA 1.737 59.828 58.000 0.151 0.000 1.239 445 F CB -0.277 38.780 39.000 0.095 0.000 0.991 445 F HN -0.111 nan 8.300 nan 0.000 0.474 446 N N -0.510 118.210 118.700 0.034 0.000 2.521 446 N HA -0.077 4.665 4.740 0.002 0.000 0.188 446 N C 0.518 175.700 175.510 -0.547 0.000 1.146 446 N CA 0.703 53.550 53.050 -0.338 0.000 0.893 446 N CB -0.389 37.817 38.487 -0.468 0.000 0.975 446 N HN 0.300 nan 8.380 nan 0.000 0.451 447 F N -0.020 119.934 119.950 0.007 0.000 2.668 447 F HA 0.215 4.743 4.527 0.002 0.000 0.301 447 F C 0.512 176.258 175.800 -0.088 0.000 1.106 447 F CA -0.637 57.360 58.000 -0.006 0.000 1.289 447 F CB 0.410 39.465 39.000 0.091 0.000 1.006 447 F HN -0.259 nan 8.300 nan 0.000 0.535 448 V N -2.662 117.210 119.914 -0.071 0.000 2.735 448 V HA 0.553 4.675 4.120 0.002 0.000 0.310 448 V C -0.190 175.738 176.094 -0.276 0.000 1.061 448 V CA -0.750 61.439 62.300 -0.185 0.000 0.913 448 V CB 1.966 33.670 31.823 -0.198 0.000 1.005 448 V HN 0.099 nan 8.190 nan 0.000 0.428 449 D N 0.010 120.222 120.400 -0.314 0.000 2.417 449 D HA 0.105 4.746 4.640 0.002 0.000 0.207 449 D C 0.788 176.878 176.300 -0.351 0.000 1.075 449 D CA 0.431 54.253 54.000 -0.297 0.000 0.851 449 D CB -0.160 40.496 40.800 -0.240 0.000 0.976 449 D HN 0.804 nan 8.370 nan 0.000 0.505 450 C N 0.474 119.455 119.300 -0.530 0.000 4.397 450 C HA -0.152 4.309 4.460 0.002 0.000 0.291 450 C C 1.322 175.991 174.990 -0.535 0.000 1.408 450 C CA 1.195 59.841 59.018 -0.620 0.000 1.971 450 C CB -2.336 25.270 27.740 -0.222 0.000 1.258 450 C HN 0.691 nan 8.230 nan 0.000 0.795 451 E N -0.965 118.880 120.200 -0.593 0.000 2.564 451 E HA 0.081 4.432 4.350 0.002 0.000 0.203 451 E C 1.940 178.376 176.600 -0.272 0.000 0.867 451 E CA -0.113 56.123 56.400 -0.273 0.000 1.250 451 E CB 0.234 29.833 29.700 -0.168 0.000 1.215 451 E HN 0.572 nan 8.360 nan 0.000 0.566 452 K N 0.233 120.398 120.400 -0.391 0.000 2.350 452 K HA 0.129 4.450 4.320 0.002 0.000 0.196 452 K C 0.519 176.898 176.600 -0.368 0.000 1.084 452 K CA 0.749 56.887 56.287 -0.249 0.000 0.967 452 K CB 1.384 33.785 32.500 -0.166 0.000 0.950 452 K HN 0.127 nan 8.250 nan 0.000 0.512 453 T N -0.813 113.349 114.554 -0.655 0.000 2.863 453 T HA 0.710 5.061 4.350 0.002 0.000 0.285 453 T C -0.575 173.620 174.700 -0.842 0.000 1.009 453 T CA -0.717 61.069 62.100 -0.524 0.000 0.989 453 T CB 1.164 69.852 68.868 -0.300 0.000 1.004 453 T HN -0.113 nan 8.240 nan 0.000 0.455 454 F N 0.391 120.241 119.950 -0.167 0.000 2.601 454 F HA 0.527 5.055 4.527 0.002 0.000 0.309 454 F C -0.448 175.256 175.800 -0.159 0.000 1.089 454 F CA -1.407 56.496 58.000 -0.162 0.000 0.940 454 F CB 1.766 40.671 39.000 -0.160 0.000 1.273 454 F HN 0.482 nan 8.300 nan 0.000 0.450 455 L N 2.778 124.019 121.223 0.031 0.000 2.380 455 L HA 0.712 5.053 4.340 0.002 0.000 0.273 455 L C 0.070 176.937 176.870 -0.006 0.000 1.138 455 L CA -0.191 54.602 54.840 -0.077 0.000 0.832 455 L CB 0.679 42.524 42.059 -0.356 0.000 1.124 455 L HN 0.794 nan 8.230 nan 0.000 0.454 456 A N 2.032 124.971 122.820 0.199 0.000 2.606 456 A HA 0.844 5.165 4.320 0.002 0.000 0.293 456 A C -0.552 177.459 177.584 0.712 0.000 1.082 456 A CA -0.191 52.072 52.037 0.377 0.000 0.685 456 A CB 1.653 20.774 19.000 0.200 0.000 1.284 456 A HN 0.705 nan 8.150 nan 0.000 0.408 457 G N -0.754 108.423 108.800 0.629 0.000 2.473 457 G HA2 0.641 4.602 3.960 0.002 0.000 0.321 457 G HA3 0.641 4.602 3.960 0.002 0.000 0.321 457 G C -1.632 173.581 174.900 0.522 0.000 1.200 457 G CA -0.512 44.932 45.100 0.573 0.000 0.963 457 G HN 0.787 nan 8.290 nan 0.000 0.483 458 F N 0.702 120.787 119.950 0.226 0.000 2.477 458 F HA 0.734 5.262 4.527 0.002 0.000 0.335 458 F C 0.074 175.938 175.800 0.106 0.000 1.130 458 F CA -0.926 57.140 58.000 0.110 0.000 0.948 458 F CB 1.872 40.856 39.000 -0.026 0.000 1.154 458 F HN 0.326 nan 8.300 nan 0.000 0.439 459 R N 3.174 123.505 120.500 -0.283 0.000 2.803 459 R HA 0.449 4.790 4.340 0.002 0.000 0.276 459 R C -1.261 174.856 176.300 -0.305 0.000 0.978 459 R CA -0.798 55.202 56.100 -0.167 0.000 0.939 459 R CB 1.806 32.051 30.300 -0.092 0.000 1.179 459 R HN 0.590 nan 8.270 nan 0.000 0.472 460 E N 0.909 121.038 120.200 -0.119 0.000 2.158 460 E HA 0.380 4.731 4.350 0.002 0.000 0.271 460 E C -1.297 175.258 176.600 -0.076 0.000 0.911 460 E CA -0.702 55.644 56.400 -0.089 0.000 0.767 460 E CB 2.511 32.219 29.700 0.013 0.000 1.120 460 E HN 0.110 nan 8.360 nan 0.000 0.405 461 V N 3.899 123.752 119.914 -0.102 0.000 2.628 461 V HA 0.168 4.290 4.120 0.002 0.000 0.306 461 V C -0.417 175.656 176.094 -0.034 0.000 1.045 461 V CA -0.650 61.605 62.300 -0.076 0.000 0.905 461 V CB 1.668 33.401 31.823 -0.148 0.000 0.997 461 V HN 0.738 nan 8.190 nan 0.000 0.436 462 H N 5.090 124.123 119.070 -0.061 0.000 2.815 462 H HA 0.151 4.708 4.556 0.002 0.000 0.350 462 H C 1.345 176.643 175.328 -0.050 0.000 1.080 462 H CA 0.917 56.939 56.048 -0.043 0.000 1.433 462 H CB 0.884 30.627 29.762 -0.033 0.000 1.432 462 H HN 0.794 nan 8.280 nan 0.000 0.592 463 R N 3.148 123.527 120.500 -0.201 0.000 2.140 463 R HA -0.180 4.161 4.340 0.002 0.000 0.250 463 R C 2.015 178.369 176.300 0.090 0.000 1.150 463 R CA 2.327 58.392 56.100 -0.059 0.000 0.966 463 R CB -0.318 29.899 30.300 -0.138 0.000 0.869 463 R HN 0.578 nan 8.270 nan 0.000 0.445 464 V N -2.305 117.774 119.914 0.275 0.000 2.427 464 V HA -0.031 4.090 4.120 0.002 0.000 0.248 464 V C 2.255 178.378 176.094 0.048 0.000 1.051 464 V CA 1.729 64.102 62.300 0.122 0.000 1.048 464 V CB -1.054 30.810 31.823 0.068 0.000 0.666 464 V HN 0.338 nan 8.190 nan 0.000 0.456 465 A N -0.006 122.845 122.820 0.050 0.000 2.167 465 A HA 0.008 4.329 4.320 0.002 0.000 0.214 465 A C 2.412 179.968 177.584 -0.047 0.000 1.151 465 A CA 1.119 53.150 52.037 -0.011 0.000 0.735 465 A CB -0.654 18.334 19.000 -0.019 0.000 0.802 465 A HN 0.518 nan 8.150 nan 0.000 0.467 466 R N 0.097 120.573 120.500 -0.039 0.000 2.083 466 R HA -0.204 4.137 4.340 0.002 0.000 0.237 466 R C 2.071 178.332 176.300 -0.064 0.000 1.137 466 R CA 1.968 58.025 56.100 -0.071 0.000 0.951 466 R CB -0.270 29.995 30.300 -0.059 0.000 0.851 466 R HN 0.723 nan 8.270 nan 0.000 0.434 467 E N 0.140 120.318 120.200 -0.038 0.000 2.110 467 E HA -0.233 4.119 4.350 0.002 0.000 0.193 467 E C 1.842 178.425 176.600 -0.030 0.000 0.988 467 E CA 1.328 57.711 56.400 -0.029 0.000 0.804 467 E CB 0.093 29.784 29.700 -0.016 0.000 0.745 467 E HN 0.033 nan 8.360 nan 0.000 0.458 468 K N 0.912 121.292 120.400 -0.033 0.000 2.057 468 K HA -0.109 4.212 4.320 0.002 0.000 0.206 468 K C 2.097 178.673 176.600 -0.040 0.000 1.050 468 K CA 0.995 57.266 56.287 -0.028 0.000 0.935 468 K CB -0.555 31.930 32.500 -0.025 0.000 0.715 468 K HN 0.229 nan 8.250 nan 0.000 0.439 469 L N 0.697 121.862 121.223 -0.097 0.000 2.042 469 L HA -0.222 4.119 4.340 0.002 0.000 0.210 469 L C 1.877 178.693 176.870 -0.089 0.000 1.076 469 L CA 1.826 56.554 54.840 -0.187 0.000 0.749 469 L CB -0.204 41.656 42.059 -0.331 0.000 0.893 469 L HN 0.322 nan 8.230 nan 0.000 0.432 470 E N -0.830 119.334 120.200 -0.060 0.000 2.208 470 E HA -0.215 4.137 4.350 0.002 0.000 0.193 470 E C 2.014 178.620 176.600 0.010 0.000 0.988 470 E CA 0.618 57.007 56.400 -0.019 0.000 0.828 470 E CB 0.018 29.704 29.700 -0.023 0.000 0.763 470 E HN 0.457 nan 8.360 nan 0.000 0.478 471 E N 0.683 120.887 120.200 0.006 0.000 2.072 471 E HA -0.144 4.207 4.350 0.002 0.000 0.191 471 E C 2.122 178.741 176.600 0.031 0.000 0.985 471 E CA 0.798 57.207 56.400 0.015 0.000 0.801 471 E CB 0.180 29.884 29.700 0.007 0.000 0.750 471 E HN 0.089 nan 8.360 nan 0.000 0.452 472 V N 1.225 121.172 119.914 0.055 0.000 2.379 472 V HA -0.234 3.888 4.120 0.002 0.000 0.245 472 V C 2.623 178.774 176.094 0.096 0.000 1.044 472 V CA 1.143 63.496 62.300 0.089 0.000 1.036 472 V CB -0.433 31.502 31.823 0.187 0.000 0.664 472 V HN 0.195 nan 8.190 nan 0.000 0.453 473 L N -0.125 121.184 121.223 0.144 0.000 2.042 473 L HA -0.220 4.121 4.340 0.002 0.000 0.210 473 L C 2.481 179.391 176.870 0.066 0.000 1.076 473 L CA 2.047 56.968 54.840 0.136 0.000 0.749 473 L CB -0.425 41.712 42.059 0.131 0.000 0.893 473 L HN 0.222 nan 8.230 nan 0.000 0.432 474 K N -1.200 119.231 120.400 0.053 0.000 2.167 474 K HA -0.081 4.241 4.320 0.002 0.000 0.203 474 K C 1.972 178.592 176.600 0.032 0.000 1.052 474 K CA 0.626 56.940 56.287 0.046 0.000 0.956 474 K CB 0.054 32.577 32.500 0.039 0.000 0.735 474 K HN 0.153 nan 8.250 nan 0.000 0.451 475 K N 0.815 121.224 120.400 0.014 0.000 2.217 475 K HA -0.081 4.240 4.320 0.002 0.000 0.202 475 K C 2.034 178.613 176.600 -0.034 0.000 1.051 475 K CA 0.591 56.876 56.287 -0.003 0.000 0.952 475 K CB -0.089 32.404 32.500 -0.010 0.000 0.736 475 K HN 0.087 nan 8.250 nan 0.000 0.453 476 L N 1.598 122.771 121.223 -0.082 0.000 2.072 476 L HA -0.041 4.300 4.340 0.002 0.000 0.205 476 L C -0.001 176.794 176.870 -0.125 0.000 1.079 476 L CA 1.157 55.850 54.840 -0.245 0.000 0.752 476 L CB -0.668 41.148 42.059 -0.406 0.000 0.906 476 L HN 0.278 nan 8.230 nan 0.000 0.436 477 N N -0.454 118.270 118.700 0.041 0.000 2.641 477 N HA -0.239 4.502 4.740 0.002 0.000 0.267 477 N C -1.759 174.001 175.510 0.416 0.000 1.087 477 N CA 0.549 53.709 53.050 0.185 0.000 0.731 477 N CB -1.114 37.473 38.487 0.167 0.000 0.886 477 N HN 0.398 nan 8.380 nan 0.000 0.547 478 W N 1.070 122.403 121.300 0.054 0.000 2.915 478 W HA 0.448 5.109 4.660 0.002 0.000 0.337 478 W C 0.374 176.928 176.519 0.059 0.000 1.102 478 W CA -0.958 56.421 57.345 0.057 0.000 1.224 478 W CB 0.567 30.018 29.460 -0.015 0.000 1.416 478 W HN 0.124 nan 8.180 nan 0.000 0.503 479 N N 0.631 119.463 118.700 0.220 0.000 2.508 479 N HA 0.468 5.209 4.740 0.002 0.000 0.264 479 N C 0.767 176.342 175.510 0.109 0.000 1.216 479 N CA 1.297 54.415 53.050 0.114 0.000 0.943 479 N CB 0.979 39.483 38.487 0.030 0.000 1.113 479 N HN 0.694 nan 8.380 nan 0.000 0.447 480 G N 0.823 109.671 108.800 0.080 0.000 3.768 480 G HA2 -0.115 3.846 3.960 0.002 0.000 0.214 480 G HA3 -0.115 3.846 3.960 0.002 0.000 0.214 480 G C -0.407 174.553 174.900 0.099 0.000 1.058 480 G CA -0.543 44.612 45.100 0.091 0.000 0.890 480 G HN 0.389 nan 8.290 nan 0.000 0.393 481 I N 2.463 123.103 120.570 0.116 0.000 2.312 481 I HA 0.375 4.547 4.170 0.002 0.000 0.291 481 I C 1.188 177.342 176.117 0.061 0.000 1.031 481 I CA -0.092 61.267 61.300 0.098 0.000 1.293 481 I CB 1.390 39.459 38.000 0.114 0.000 1.403 481 I HN 0.221 nan 8.210 nan 0.000 0.484 482 K N 5.838 126.271 120.400 0.056 0.000 2.098 482 K HA 0.283 4.604 4.320 0.002 0.000 0.203 482 K C 0.283 176.916 176.600 0.056 0.000 1.051 482 K CA 0.898 57.221 56.287 0.059 0.000 0.957 482 K CB 0.414 32.976 32.500 0.103 0.000 0.738 482 K HN 0.761 nan 8.250 nan 0.000 0.447 483 A N -0.397 122.419 122.820 -0.007 0.000 2.604 483 A HA 0.635 4.956 4.320 0.002 0.000 0.295 483 A C -1.592 175.912 177.584 -0.133 0.000 1.067 483 A CA -0.785 51.203 52.037 -0.082 0.000 0.683 483 A CB 0.957 19.831 19.000 -0.210 0.000 1.281 483 A HN 0.094 nan 8.150 nan 0.000 0.407 484 I N 1.382 121.881 120.570 -0.118 0.000 2.466 484 I HA 0.553 4.725 4.170 0.002 0.000 0.289 484 I C 0.824 176.871 176.117 -0.116 0.000 1.026 484 I CA -0.365 60.856 61.300 -0.132 0.000 1.078 484 I CB 2.223 40.162 38.000 -0.102 0.000 1.249 484 I HN 0.829 nan 8.210 nan 0.000 0.429 485 G N 4.200 112.924 108.800 -0.127 0.000 2.557 485 G HA2 0.443 4.405 3.960 0.002 0.000 0.292 485 G HA3 0.443 4.405 3.960 0.002 0.000 0.292 485 G C -0.404 174.464 174.900 -0.053 0.000 1.237 485 G CA -0.381 44.674 45.100 -0.075 0.000 0.978 485 G HN 0.451 nan 8.290 nan 0.000 0.498 486 E N 0.182 120.366 120.200 -0.026 0.000 2.349 486 E HA 0.257 4.608 4.350 0.002 0.000 0.265 486 E C -2.173 174.411 176.600 -0.027 0.000 1.064 486 E CA -1.792 54.594 56.400 -0.024 0.000 0.886 486 E CB 0.832 30.526 29.700 -0.009 0.000 1.036 486 E HN 0.097 nan 8.360 nan 0.000 0.413 487 P HA 0.020 nan 4.420 nan 0.000 0.264 487 P C -0.213 177.068 177.300 -0.032 0.000 1.193 487 P CA 0.292 63.362 63.100 -0.051 0.000 0.763 487 P CB 0.272 31.935 31.700 -0.062 0.000 0.810 488 N N -0.525 118.158 118.700 -0.028 0.000 2.800 488 N HA -0.175 4.566 4.740 0.002 0.000 0.250 488 N C -0.374 175.140 175.510 0.007 0.000 1.078 488 N CA 0.950 53.993 53.050 -0.011 0.000 0.804 488 N CB -1.551 36.925 38.487 -0.017 0.000 1.135 488 N HN 0.467 nan 8.380 nan 0.000 0.565 489 N N 1.146 119.855 118.700 0.016 0.000 2.370 489 N HA 0.307 5.048 4.740 0.002 0.000 0.303 489 N C -0.321 175.220 175.510 0.053 0.000 1.103 489 N CA -0.387 52.679 53.050 0.027 0.000 0.848 489 N CB 0.991 39.491 38.487 0.022 0.000 1.235 489 N HN 0.050 nan 8.380 nan 0.000 0.496 490 E N 0.586 120.816 120.200 0.050 0.000 2.414 490 E HA 0.156 4.507 4.350 0.002 0.000 0.263 490 E C -0.503 176.159 176.600 0.103 0.000 1.000 490 E CA 0.287 56.725 56.400 0.063 0.000 0.914 490 E CB 0.665 30.387 29.700 0.037 0.000 0.948 490 E HN 0.270 nan 8.360 nan 0.000 0.444 491 L N 4.752 126.070 121.223 0.157 0.000 2.372 491 L HA 0.213 4.554 4.340 0.002 0.000 0.273 491 L C -1.048 176.011 176.870 0.315 0.000 0.989 491 L CA -0.798 54.152 54.840 0.184 0.000 0.841 491 L CB 0.538 42.705 42.059 0.179 0.000 1.225 491 L HN 0.688 nan 8.230 nan 0.000 0.414 492 Y N 3.039 123.449 120.300 0.183 0.000 3.929 492 Y HA -0.229 4.322 4.550 0.002 0.000 0.225 492 Y C 1.300 177.291 175.900 0.151 0.000 1.200 492 Y CA 1.044 59.263 58.100 0.197 0.000 1.791 492 Y CB -1.990 36.682 38.460 0.354 0.000 1.561 492 Y HN 0.896 nan 8.280 nan 0.000 0.657 493 G N -0.922 107.996 108.800 0.195 0.000 2.176 493 G HA2 -0.283 3.678 3.960 0.002 0.000 0.253 493 G HA3 -0.283 3.678 3.960 0.002 0.000 0.253 493 G C 0.055 174.918 174.900 -0.063 0.000 0.979 493 G CA 0.015 45.151 45.100 0.061 0.000 0.641 493 G HN 0.473 nan 8.290 nan 0.000 0.530 494 I N 1.577 122.064 120.570 -0.138 0.000 2.378 494 I HA 0.543 4.714 4.170 0.002 0.000 0.291 494 I C 1.167 177.128 176.117 -0.260 0.000 0.992 494 I CA -0.604 60.454 61.300 -0.404 0.000 1.154 494 I CB 1.681 39.087 38.000 -0.990 0.000 1.315 494 I HN 0.125 nan 8.210 nan 0.000 0.448 495 G N 4.972 113.649 108.800 -0.206 0.000 2.569 495 G HA2 0.459 4.420 3.960 0.002 0.000 0.249 495 G HA3 0.459 4.420 3.960 0.002 0.000 0.249 495 G C -0.593 174.305 174.900 -0.004 0.000 1.216 495 G CA -0.156 44.899 45.100 -0.076 0.000 0.845 495 G HN 0.361 nan 8.290 nan 0.000 0.568 496 V N 1.147 121.099 119.914 0.064 0.000 2.914 496 V HA 0.278 4.399 4.120 0.002 0.000 0.314 496 V C 0.445 176.584 176.094 0.075 0.000 1.084 496 V CA -0.967 61.408 62.300 0.127 0.000 0.963 496 V CB 1.963 33.877 31.823 0.152 0.000 1.025 496 V HN 0.873 nan 8.190 nan 0.000 0.432 497 N N 1.487 120.234 118.700 0.079 0.000 2.294 497 N HA 0.180 4.921 4.740 0.002 0.000 0.248 497 N C -0.317 175.200 175.510 0.012 0.000 1.300 497 N CA -0.521 52.556 53.050 0.045 0.000 0.925 497 N CB 0.435 38.952 38.487 0.051 0.000 1.188 497 N HN 0.517 nan 8.380 nan 0.000 0.512 498 K N 2.117 122.520 120.400 0.006 0.000 2.430 498 K HA -0.070 4.251 4.320 0.002 0.000 0.280 498 K C -0.650 175.913 176.600 -0.062 0.000 1.063 498 K CA 0.525 56.804 56.287 -0.013 0.000 1.071 498 K CB -0.052 32.451 32.500 0.005 0.000 0.899 498 K HN 0.485 nan 8.250 nan 0.000 0.473 502 G N 1.180 109.900 108.800 -0.133 0.000 2.442 502 G HA2 0.524 4.485 3.960 0.002 0.000 0.249 502 G HA3 0.524 4.485 3.960 0.002 0.000 0.249 502 G C -0.739 173.879 174.900 -0.471 0.000 1.263 502 G CA 0.019 44.876 45.100 -0.405 0.000 0.846 502 G HN 0.844 nan 8.290 nan 0.000 0.555 503 V N 2.697 122.203 119.914 -0.680 0.000 2.482 503 V HA 0.260 4.381 4.120 0.002 0.000 0.295 503 V C -0.244 175.622 176.094 -0.379 0.000 1.026 503 V CA -0.659 61.400 62.300 -0.402 0.000 0.856 503 V CB 1.854 33.513 31.823 -0.274 0.000 1.001 503 V HN 0.552 nan 8.190 nan 0.000 0.424 504 V N 5.048 124.853 119.914 -0.182 0.000 2.333 504 V HA 0.464 4.585 4.120 0.002 0.000 0.274 504 V C 0.731 176.894 176.094 0.115 0.000 1.028 504 V CA -0.166 62.169 62.300 0.058 0.000 0.851 504 V CB 1.594 33.516 31.823 0.165 0.000 1.000 504 V HN 1.031 nan 8.190 nan 0.000 0.456 508 G N 1.024 109.899 108.800 0.125 0.000 2.462 508 G HA2 -0.051 3.910 3.960 0.002 0.000 0.220 508 G HA3 -0.051 3.910 3.960 0.002 0.000 0.220 508 G C 1.483 176.430 174.900 0.079 0.000 1.121 508 G CA 1.440 46.596 45.100 0.093 0.000 0.758 508 G HN 1.317 nan 8.290 nan 0.000 0.559 509 I N -2.687 117.952 120.570 0.117 0.000 3.861 509 I HA 0.287 4.458 4.170 0.002 0.000 0.329 509 I C 1.466 177.666 176.117 0.138 0.000 1.321 509 I CA -0.283 61.108 61.300 0.151 0.000 1.126 509 I CB -0.026 38.108 38.000 0.224 0.000 1.018 509 I HN -0.198 nan 8.210 nan 0.000 0.407 510 N N 2.863 121.578 118.700 0.025 0.000 2.104 510 N HA -0.075 4.666 4.740 0.002 0.000 0.190 510 N C -0.680 174.797 175.510 -0.054 0.000 1.024 510 N CA 1.534 54.571 53.050 -0.021 0.000 0.853 510 N CB -1.290 37.186 38.487 -0.019 0.000 1.008 510 N HN 0.370 nan 8.380 nan 0.000 0.424 511 P HA -0.025 nan 4.420 nan 0.000 0.221 511 P C 1.355 178.637 177.300 -0.030 0.000 1.150 511 P CA 0.524 63.559 63.100 -0.108 0.000 0.800 511 P CB 0.133 31.742 31.700 -0.152 0.000 0.787 512 L N -1.145 120.110 121.223 0.053 0.000 2.141 512 L HA -0.101 4.240 4.340 0.002 0.000 0.209 512 L C 2.320 179.283 176.870 0.155 0.000 1.094 512 L CA 1.458 56.384 54.840 0.143 0.000 0.763 512 L CB -1.483 40.719 42.059 0.239 0.000 0.908 512 L HN -0.136 nan 8.230 nan 0.000 0.437 513 V N -0.900 119.016 119.914 0.002 0.000 2.343 513 V HA -0.283 3.838 4.120 0.002 0.000 0.247 513 V C 2.449 178.438 176.094 -0.175 0.000 1.051 513 V CA 1.439 63.571 62.300 -0.280 0.000 1.036 513 V CB -0.473 31.111 31.823 -0.399 0.000 0.654 513 V HN 0.333 nan 8.190 nan 0.000 0.451 514 L N -0.843 120.310 121.223 -0.117 0.000 2.131 514 L HA -0.158 4.183 4.340 0.002 0.000 0.210 514 L C 2.356 179.182 176.870 -0.074 0.000 1.092 514 L CA 1.267 56.047 54.840 -0.101 0.000 0.759 514 L CB -0.256 41.749 42.059 -0.090 0.000 0.903 514 L HN 0.326 nan 8.230 nan 0.000 0.435 515 L N -0.412 120.783 121.223 -0.046 0.000 1.994 515 L HA -0.283 4.058 4.340 0.002 0.000 0.208 515 L C 2.668 179.509 176.870 -0.048 0.000 1.071 515 L CA 1.555 56.376 54.840 -0.032 0.000 0.745 515 L CB -0.655 41.403 42.059 -0.002 0.000 0.892 515 L HN 0.283 nan 8.230 nan 0.000 0.431 516 K N 0.021 120.403 120.400 -0.031 0.000 2.103 516 K HA -0.202 4.119 4.320 0.002 0.000 0.207 516 K C 1.905 178.454 176.600 -0.085 0.000 1.048 516 K CA 1.302 57.564 56.287 -0.042 0.000 0.930 516 K CB 0.108 32.610 32.500 0.004 0.000 0.716 516 K HN 0.228 nan 8.250 nan 0.000 0.444 517 E N 0.647 120.782 120.200 -0.109 0.000 2.274 517 E HA -0.078 4.273 4.350 0.002 0.000 0.194 517 E C 0.440 176.990 176.600 -0.083 0.000 0.996 517 E CA 0.610 56.943 56.400 -0.112 0.000 0.840 517 E CB -0.050 29.568 29.700 -0.136 0.000 0.772 517 E HN 0.302 nan 8.360 nan 0.000 0.491 518 N N 1.264 119.921 118.700 -0.071 0.000 2.451 518 N HA 0.041 4.782 4.740 0.002 0.000 0.264 518 N C -0.648 174.830 175.510 -0.054 0.000 1.167 518 N CA 0.016 53.035 53.050 -0.052 0.000 0.898 518 N CB 0.373 38.837 38.487 -0.038 0.000 1.176 518 N HN 0.100 nan 8.380 nan 0.000 0.507 519 E N -0.383 119.775 120.200 -0.070 0.000 2.586 519 E HA -0.208 4.143 4.350 0.002 0.000 0.259 519 E C -0.602 175.899 176.600 -0.164 0.000 1.107 519 E CA 0.515 56.865 56.400 -0.084 0.000 0.754 519 E CB -1.403 28.270 29.700 -0.044 0.000 1.335 519 E HN 0.495 nan 8.360 nan 0.000 0.411 520 I N 1.736 122.192 120.570 -0.190 0.000 2.312 520 I HA 0.252 4.423 4.170 0.002 0.000 0.290 520 I C -1.823 174.139 176.117 -0.258 0.000 1.008 520 I CA -2.284 58.808 61.300 -0.346 0.000 1.226 520 I CB 0.784 38.645 38.000 -0.232 0.000 1.371 520 I HN -0.186 nan 8.210 nan 0.000 0.468 521 P HA 0.207 nan 4.420 nan 0.000 0.271 521 P C -0.739 176.515 177.300 -0.077 0.000 1.216 521 P CA 0.075 63.086 63.100 -0.150 0.000 0.771 521 P CB 1.655 33.276 31.700 -0.131 0.000 0.864 522 I N 1.270 121.834 120.570 -0.010 0.000 2.548 522 I HA 0.190 4.361 4.170 0.002 0.000 0.287 522 I C -0.320 175.818 176.117 0.034 0.000 1.103 522 I CA -0.795 60.522 61.300 0.028 0.000 1.049 522 I CB 1.982 40.008 38.000 0.043 0.000 1.232 522 I HN 0.248 nan 8.210 nan 0.000 0.429 523 E N 7.144 127.388 120.200 0.074 0.000 1.996 523 E HA 0.188 4.539 4.350 0.002 0.000 0.280 523 E C -1.115 175.519 176.600 0.058 0.000 1.092 523 E CA -0.766 55.684 56.400 0.083 0.000 0.862 523 E CB 0.942 30.732 29.700 0.150 0.000 1.066 523 E HN 0.423 nan 8.360 nan 0.000 0.396 524 L N 5.214 126.406 121.223 -0.053 0.000 2.319 524 L HA 0.239 4.580 4.340 0.002 0.000 0.280 524 L C -0.679 176.140 176.870 -0.086 0.000 1.099 524 L CA 0.084 54.838 54.840 -0.143 0.000 0.828 524 L CB 0.500 42.350 42.059 -0.349 0.000 1.150 524 L HN 0.244 nan 8.230 nan 0.000 0.442 525 K N 4.082 124.434 120.400 -0.080 0.000 2.156 525 K HA 0.690 5.011 4.320 0.002 0.000 0.250 525 K C -0.252 176.271 176.600 -0.128 0.000 0.955 525 K CA -0.459 55.800 56.287 -0.046 0.000 0.855 525 K CB 1.696 34.219 32.500 0.039 0.000 1.101 525 K HN 0.774 nan 8.250 nan 0.000 0.434 529 E N 1.515 121.799 120.200 0.139 0.000 2.195 529 E HA 0.472 4.823 4.350 0.002 0.000 0.271 529 E C -0.680 175.982 176.600 0.103 0.000 0.923 529 E CA -1.120 55.339 56.400 0.098 0.000 0.790 529 E CB 2.776 32.515 29.700 0.064 0.000 1.155 529 E HN 0.199 nan 8.360 nan 0.000 0.402 530 V N 3.524 123.491 119.914 0.089 0.000 2.408 530 V HA 0.223 4.344 4.120 0.002 0.000 0.267 530 V C -0.094 176.053 176.094 0.088 0.000 1.047 530 V CA -0.360 61.993 62.300 0.089 0.000 0.937 530 V CB 0.649 32.518 31.823 0.076 0.000 0.999 530 V HN 0.353 nan 8.190 nan 0.000 0.472 531 V N 4.393 124.370 119.914 0.106 0.000 2.962 531 V HA 0.533 4.654 4.120 0.002 0.000 0.313 531 V C 0.021 176.199 176.094 0.141 0.000 1.099 531 V CA -1.232 61.130 62.300 0.103 0.000 0.971 531 V CB 2.354 34.230 31.823 0.088 0.000 1.028 531 V HN 0.811 nan 8.190 nan 0.000 0.430 532 R N 0.807 121.382 120.500 0.125 0.000 2.543 532 R HA 0.228 4.569 4.340 0.002 0.000 0.277 532 R C 0.650 177.080 176.300 0.217 0.000 1.074 532 R CA -0.100 56.099 56.100 0.164 0.000 1.076 532 R CB 0.145 30.511 30.300 0.110 0.000 0.993 532 R HN 0.655 nan 8.270 nan 0.000 0.459 533 F N 1.745 121.787 119.950 0.153 0.000 2.269 533 F HA -0.142 4.386 4.527 0.002 0.000 0.301 533 F C 1.712 177.580 175.800 0.114 0.000 1.082 533 F CA 1.675 59.785 58.000 0.185 0.000 1.360 533 F CB 0.167 39.392 39.000 0.374 0.000 1.041 533 F HN 0.550 nan 8.300 nan 0.000 0.512 534 S N -0.460 115.303 115.700 0.105 0.000 2.423 534 S HA -0.148 4.323 4.470 0.002 0.000 0.231 534 S C 1.186 175.737 174.600 -0.081 0.000 1.014 534 S CA 1.230 59.425 58.200 -0.008 0.000 0.965 534 S CB -0.295 62.932 63.200 0.044 0.000 0.785 534 S HN 0.409 nan 8.310 nan 0.000 0.495 535 D N 1.091 121.457 120.400 -0.056 0.000 2.319 535 D HA 0.205 4.846 4.640 0.002 0.000 0.230 535 D C -0.071 176.157 176.300 -0.120 0.000 1.094 535 D CA 0.240 54.200 54.000 -0.067 0.000 0.856 535 D CB 0.080 40.868 40.800 -0.020 0.000 0.915 535 D HN 0.346 nan 8.370 nan 0.000 0.517 536 L N 0.097 121.195 121.223 -0.209 0.000 2.330 536 L HA 0.423 4.764 4.340 0.002 0.000 0.271 536 L C 0.206 176.851 176.870 -0.374 0.000 1.013 536 L CA -1.063 53.605 54.840 -0.286 0.000 0.816 536 L CB 1.459 43.327 42.059 -0.318 0.000 1.287 536 L HN -0.473 nan 8.230 nan 0.000 0.435 537 K N 0.891 121.020 120.400 -0.453 0.000 2.183 537 K HA 0.397 4.718 4.320 0.002 0.000 0.274 537 K C -0.268 175.989 176.600 -0.571 0.000 1.009 537 K CA -0.112 55.892 56.287 -0.472 0.000 0.888 537 K CB 1.758 33.987 32.500 -0.452 0.000 1.078 537 K HN 0.496 nan 8.250 nan 0.000 0.459 538 S N 2.247 117.738 115.700 -0.348 0.000 2.614 538 S HA 0.267 4.738 4.470 0.002 0.000 0.265 538 S C -0.470 174.040 174.600 -0.150 0.000 1.303 538 S CA -0.551 57.509 58.200 -0.233 0.000 1.000 538 S CB 0.189 63.288 63.200 -0.169 0.000 0.935 538 S HN 0.433 nan 8.310 nan 0.000 0.551 539 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 539 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 539 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 539 Y CB 0.000 38.539 38.460 0.132 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758