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_A DATA FIRST_RESID 321 DATA SEQUENCE RIKTALSKXF NAXAKVTYDI DEADGDVIVN TAFIDKKYLD EAFDILKEAY DATA SEQUENCE KKGLGISDRF GIVEENDRIK IQTICAVTLD GIFLRNSVPL IPKYGGILEI DATA SEQUENCE TEDKERFIDI IGYDGSSLDP HEVFFNFVDC EKTFLAGFRE VHRVAREKLE DATA SEQUENCE EVLKKLNWNG IKAIGEPNNE LYGIGVNKDX CGVVTXGGIN PLVLLKENEI DATA SEQUENCE PIELKAXHEV VRFSDLKSYK 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 321 R HA 0.000 nan 4.340 nan 0.000 0.208 321 R C 0.000 176.310 176.300 0.017 0.000 0.893 321 R CA 0.000 56.109 56.100 0.016 0.000 0.921 321 R CB 0.000 30.310 30.300 0.016 0.000 0.687 322 I N 4.686 125.266 120.570 0.017 0.000 2.496 322 I HA 0.169 4.343 4.170 0.006 0.000 0.285 322 I C 0.294 176.422 176.117 0.020 0.000 1.080 322 I CA -0.015 61.296 61.300 0.017 0.000 1.404 322 I CB 0.978 38.987 38.000 0.016 0.000 1.403 322 I HN 0.493 nan 8.210 nan 0.000 0.539 323 K N 4.194 124.607 120.400 0.021 0.000 2.183 323 K HA 0.265 4.589 4.320 0.006 0.000 0.274 323 K C -0.037 176.573 176.600 0.017 0.000 1.009 323 K CA -0.424 55.876 56.287 0.021 0.000 0.888 323 K CB 1.519 34.033 32.500 0.023 0.000 1.078 323 K HN 0.490 nan 8.250 nan 0.000 0.459 324 T N 1.131 115.693 114.554 0.014 0.000 2.904 324 T HA 0.206 4.559 4.350 0.006 0.000 0.290 324 T C 1.403 176.095 174.700 -0.013 0.000 1.018 324 T CA -0.092 62.012 62.100 0.007 0.000 1.075 324 T CB 1.112 69.985 68.868 0.008 0.000 0.986 324 T HN 0.644 nan 8.240 nan 0.000 0.523 325 A N 4.480 127.301 122.820 0.001 0.000 1.948 325 A HA -0.042 4.282 4.320 0.006 0.000 0.220 325 A C 2.334 179.831 177.584 -0.146 0.000 1.177 325 A CA 1.495 53.520 52.037 -0.021 0.000 0.636 325 A CB -0.969 18.087 19.000 0.094 0.000 0.815 325 A HN 0.868 nan 8.150 nan 0.000 0.449 326 L N 0.307 121.436 121.223 -0.157 0.000 2.013 326 L HA -0.242 4.101 4.340 0.006 0.000 0.212 326 L C 3.020 179.605 176.870 -0.474 0.000 1.073 326 L CA 2.330 56.937 54.840 -0.389 0.000 0.753 326 L CB -0.391 41.502 42.059 -0.278 0.000 0.890 326 L HN 0.671 nan 8.230 nan 0.000 0.432 327 S N -1.253 114.346 115.700 -0.169 0.000 2.406 327 S HA -0.099 4.375 4.470 0.006 0.000 0.228 327 S C 1.161 175.759 174.600 -0.003 0.000 1.020 327 S CA 0.106 58.306 58.200 0.001 0.000 0.965 327 S CB -0.119 63.125 63.200 0.073 0.000 0.798 327 S HN 0.313 nan 8.310 nan 0.000 0.488 331 N N 1.195 119.999 118.700 0.173 0.000 2.149 331 N HA 0.058 4.801 4.740 0.006 0.000 0.188 331 N C 1.034 176.582 175.510 0.063 0.000 1.019 331 N CA 0.842 53.947 53.050 0.092 0.000 0.857 331 N CB 0.043 38.569 38.487 0.065 0.000 0.997 331 N HN 0.258 nan 8.380 nan 0.000 0.426 335 K N 0.648 121.076 120.400 0.047 0.000 2.426 335 K HA 0.243 4.567 4.320 0.006 0.000 0.193 335 K C 0.291 176.928 176.600 0.061 0.000 1.028 335 K CA 0.444 56.762 56.287 0.051 0.000 1.047 335 K CB 0.397 32.930 32.500 0.055 0.000 0.821 335 K HN 0.347 nan 8.250 nan 0.000 0.513 336 V N 1.695 121.646 119.914 0.061 0.000 2.555 336 V HA 0.020 4.144 4.120 0.006 0.000 0.286 336 V C 1.100 177.233 176.094 0.065 0.000 1.044 336 V CA 0.628 62.972 62.300 0.073 0.000 1.026 336 V CB 1.253 33.115 31.823 0.065 0.000 0.981 336 V HN 0.152 nan 8.190 nan 0.000 0.480 337 T N 3.178 117.785 114.554 0.088 0.000 3.087 337 T HA 0.161 4.514 4.350 0.006 0.000 0.283 337 T C 0.088 174.821 174.700 0.055 0.000 0.956 337 T CA -0.184 61.952 62.100 0.059 0.000 0.894 337 T CB -0.182 68.719 68.868 0.055 0.000 1.160 337 T HN 0.563 nan 8.240 nan 0.000 0.532 338 Y N 3.519 123.792 120.300 -0.045 0.000 2.677 338 Y HA 0.220 4.772 4.550 0.004 0.000 0.335 338 Y C 0.172 175.984 175.900 -0.147 0.000 1.162 338 Y CA -0.315 57.727 58.100 -0.098 0.000 1.483 338 Y CB 0.196 38.560 38.460 -0.160 0.000 1.209 338 Y HN -0.004 nan 8.280 nan 0.000 0.528 339 D N 6.130 126.199 120.400 -0.551 0.000 2.280 339 D HA 0.142 4.786 4.640 0.006 0.000 0.236 339 D C 0.831 176.751 176.300 -0.634 0.000 1.082 339 D CA -0.160 53.580 54.000 -0.433 0.000 0.834 339 D CB 0.956 41.595 40.800 -0.268 0.000 1.100 339 D HN 0.725 nan 8.370 nan 0.000 0.486 340 I N 2.429 122.761 120.570 -0.397 0.000 2.252 340 I HA -0.227 3.947 4.170 0.006 0.000 0.245 340 I C 1.501 177.485 176.117 -0.222 0.000 1.102 340 I CA 0.721 61.840 61.300 -0.302 0.000 1.385 340 I CB 0.042 37.922 38.000 -0.200 0.000 1.064 340 I HN 0.364 nan 8.210 nan 0.000 0.414 341 D N 0.550 120.842 120.400 -0.179 0.000 2.149 341 D HA -0.242 4.401 4.640 0.006 0.000 0.198 341 D C 2.042 178.272 176.300 -0.117 0.000 0.990 341 D CA 1.370 55.297 54.000 -0.121 0.000 0.839 341 D CB -0.144 40.597 40.800 -0.098 0.000 0.948 341 D HN 0.378 nan 8.370 nan 0.000 0.460 342 E N -0.404 119.696 120.200 -0.167 0.000 2.340 342 E HA 0.256 4.610 4.350 0.006 0.000 0.194 342 E C 0.440 176.958 176.600 -0.136 0.000 0.996 342 E CA 0.751 57.071 56.400 -0.134 0.000 0.869 342 E CB 0.131 29.749 29.700 -0.136 0.000 0.835 342 E HN 0.108 nan 8.360 nan 0.000 0.493 343 A N 0.817 123.484 122.820 -0.256 0.000 2.846 343 A HA -0.201 4.123 4.320 0.006 0.000 0.287 343 A C -0.069 177.444 177.584 -0.118 0.000 1.469 343 A CA 1.270 53.193 52.037 -0.189 0.000 0.757 343 A CB -2.043 17.002 19.000 0.075 0.000 1.033 343 A HN 0.391 nan 8.150 nan 0.000 0.516 344 D N -2.481 117.638 120.400 -0.468 0.000 2.653 344 D HA 0.756 5.399 4.640 0.006 0.000 0.258 344 D C 0.039 176.209 176.300 -0.217 0.000 1.252 344 D CA 1.504 55.458 54.000 -0.077 0.000 0.777 344 D CB 1.338 42.186 40.800 0.080 0.000 1.339 344 D HN 1.723 nan 8.370 nan 0.000 0.422 345 G N 0.652 109.542 108.800 0.150 0.000 2.369 345 G HA2 0.228 4.192 3.960 0.006 0.000 0.295 345 G HA3 0.228 4.192 3.960 0.006 0.000 0.295 345 G C -1.714 173.350 174.900 0.275 0.000 1.298 345 G CA -0.820 44.365 45.100 0.142 0.000 0.940 345 G HN 0.430 nan 8.290 nan 0.000 0.536 346 D N 0.564 121.082 120.400 0.197 0.000 2.308 346 D HA 0.503 5.147 4.640 0.006 0.000 0.251 346 D C 0.881 177.307 176.300 0.211 0.000 1.127 346 D CA 0.315 54.428 54.000 0.188 0.000 0.876 346 D CB 1.638 42.511 40.800 0.123 0.000 1.176 346 D HN 0.941 nan 8.370 nan 0.000 0.446 347 V N -0.593 119.453 119.914 0.219 0.000 3.103 347 V HA 0.601 4.725 4.120 0.006 0.000 0.318 347 V C -0.371 175.815 176.094 0.154 0.000 1.114 347 V CA -0.991 61.429 62.300 0.199 0.000 1.020 347 V CB 2.063 34.043 31.823 0.263 0.000 1.085 347 V HN 0.245 nan 8.190 nan 0.000 0.446 348 I N 3.282 123.934 120.570 0.136 0.000 2.339 348 I HA 0.599 4.772 4.170 0.006 0.000 0.290 348 I C -0.000 176.199 176.117 0.138 0.000 0.994 348 I CA -0.449 60.922 61.300 0.117 0.000 1.191 348 I CB 1.208 39.251 38.000 0.072 0.000 1.343 348 I HN 0.757 nan 8.210 nan 0.000 0.458 349 V N 3.754 123.759 119.914 0.151 0.000 2.815 349 V HA 0.602 4.726 4.120 0.006 0.000 0.314 349 V C 0.054 176.267 176.094 0.198 0.000 1.064 349 V CA -0.978 61.415 62.300 0.155 0.000 0.952 349 V CB 2.058 33.949 31.823 0.113 0.000 1.020 349 V HN 0.628 nan 8.190 nan 0.000 0.439 350 N N 1.652 120.461 118.700 0.182 0.000 2.530 350 N HA 0.336 5.079 4.740 0.006 0.000 0.273 350 N C -0.365 175.124 175.510 -0.035 0.000 1.173 350 N CA -0.022 53.090 53.050 0.102 0.000 0.967 350 N CB 1.455 40.000 38.487 0.097 0.000 1.109 350 N HN 0.859 nan 8.380 nan 0.000 0.453 351 T N 1.028 115.487 114.554 -0.157 0.000 2.791 351 T HA 0.562 4.916 4.350 0.006 0.000 0.288 351 T C -0.307 174.145 174.700 -0.412 0.000 0.999 351 T CA -0.565 61.371 62.100 -0.274 0.000 0.952 351 T CB 1.189 69.914 68.868 -0.239 0.000 0.938 351 T HN 0.576 nan 8.240 nan 0.000 0.444 352 A N 3.256 125.788 122.820 -0.480 0.000 2.350 352 A HA 0.973 5.297 4.320 0.006 0.000 0.318 352 A C -1.365 175.837 177.584 -0.638 0.000 1.132 352 A CA -0.726 51.059 52.037 -0.419 0.000 0.811 352 A CB 1.090 19.971 19.000 -0.198 0.000 1.313 352 A HN 0.731 nan 8.150 nan 0.000 0.454 353 F N 0.086 120.034 119.950 -0.005 0.000 2.556 353 F HA 0.658 5.189 4.527 0.007 0.000 0.314 353 F C 0.074 175.894 175.800 0.034 0.000 1.106 353 F CA -0.491 57.520 58.000 0.019 0.000 0.911 353 F CB 2.094 41.101 39.000 0.012 0.000 1.190 353 F HN 0.630 nan 8.300 nan 0.000 0.448 354 I N -1.833 118.890 120.570 0.255 0.000 3.145 354 I HA 0.662 4.836 4.170 0.006 0.000 0.313 354 I C -1.207 175.052 176.117 0.236 0.000 1.122 354 I CA -1.110 60.317 61.300 0.212 0.000 0.987 354 I CB 1.850 39.955 38.000 0.175 0.000 1.236 354 I HN 0.295 nan 8.210 nan 0.000 0.453 355 D N 1.267 121.839 120.400 0.287 0.000 2.339 355 D HA 0.167 4.810 4.640 0.006 0.000 0.245 355 D C 0.796 177.183 176.300 0.145 0.000 1.115 355 D CA -0.052 54.066 54.000 0.198 0.000 0.917 355 D CB 1.518 42.419 40.800 0.169 0.000 1.192 355 D HN 0.603 nan 8.370 nan 0.000 0.428 356 K N 0.917 121.349 120.400 0.053 0.000 2.209 356 K HA -0.130 4.194 4.320 0.006 0.000 0.204 356 K C 1.548 178.130 176.600 -0.029 0.000 1.048 356 K CA 0.916 57.219 56.287 0.028 0.000 0.940 356 K CB 0.116 32.622 32.500 0.009 0.000 0.729 356 K HN 0.396 nan 8.250 nan 0.000 0.451 357 K N -0.847 119.460 120.400 -0.155 0.000 2.504 357 K HA -0.132 4.192 4.320 0.006 0.000 0.195 357 K C 0.335 176.742 176.600 -0.322 0.000 1.036 357 K CA 1.074 57.192 56.287 -0.283 0.000 0.984 357 K CB 0.055 32.301 32.500 -0.424 0.000 0.788 357 K HN 0.153 nan 8.250 nan 0.000 0.488 358 Y N 0.533 120.860 120.300 0.044 0.000 2.507 358 Y HA 0.160 4.713 4.550 0.006 0.000 0.254 358 Y C 1.489 177.428 175.900 0.065 0.000 1.171 358 Y CA -0.969 57.161 58.100 0.050 0.000 1.238 358 Y CB 0.212 38.702 38.460 0.051 0.000 1.148 358 Y HN -0.010 nan 8.280 nan 0.000 0.525 359 L N 0.519 121.839 121.223 0.163 0.000 2.012 359 L HA -0.218 4.125 4.340 0.006 0.000 0.210 359 L C 1.568 178.532 176.870 0.157 0.000 1.073 359 L CA 2.130 57.053 54.840 0.139 0.000 0.748 359 L CB -0.439 41.667 42.059 0.078 0.000 0.891 359 L HN 0.064 nan 8.230 nan 0.000 0.431 360 D N -0.345 120.134 120.400 0.132 0.000 2.097 360 D HA -0.173 4.470 4.640 0.006 0.000 0.197 360 D C 2.144 178.557 176.300 0.187 0.000 0.984 360 D CA 1.597 55.685 54.000 0.148 0.000 0.826 360 D CB -0.238 40.623 40.800 0.101 0.000 0.973 360 D HN 0.616 nan 8.370 nan 0.000 0.460 361 E N 1.131 121.430 120.200 0.165 0.000 2.150 361 E HA -0.102 4.252 4.350 0.006 0.000 0.193 361 E C 2.065 178.742 176.600 0.128 0.000 0.985 361 E CA 1.001 57.485 56.400 0.139 0.000 0.814 361 E CB -0.370 29.411 29.700 0.136 0.000 0.752 361 E HN 0.201 nan 8.360 nan 0.000 0.466 362 A N 1.523 124.438 122.820 0.159 0.000 1.898 362 A HA -0.133 4.191 4.320 0.006 0.000 0.216 362 A C 2.033 179.710 177.584 0.155 0.000 1.181 362 A CA 1.279 53.394 52.037 0.130 0.000 0.620 362 A CB -0.916 18.172 19.000 0.148 0.000 0.819 362 A HN 0.281 nan 8.150 nan 0.000 0.442 363 F N 1.174 121.174 119.950 0.083 0.000 2.126 363 F HA -0.190 4.340 4.527 0.006 0.000 0.299 363 F C 1.756 177.616 175.800 0.100 0.000 1.096 363 F CA 2.049 60.122 58.000 0.122 0.000 1.255 363 F CB -0.541 38.537 39.000 0.130 0.000 0.997 363 F HN 0.361 nan 8.300 nan 0.000 0.479 364 D N 0.166 120.566 120.400 0.000 0.000 2.084 364 D HA -0.196 4.448 4.640 0.006 0.000 0.194 364 D C 2.270 178.495 176.300 -0.126 0.000 0.990 364 D CA 2.061 55.998 54.000 -0.105 0.000 0.826 364 D CB -0.249 40.562 40.800 0.019 0.000 0.971 364 D HN 0.386 nan 8.370 nan 0.000 0.453 365 I N -0.116 120.412 120.570 -0.071 0.000 2.286 365 I HA -0.216 3.957 4.170 0.006 0.000 0.248 365 I C 1.917 177.953 176.117 -0.136 0.000 1.115 365 I CA 0.306 61.556 61.300 -0.084 0.000 1.392 365 I CB -0.073 37.894 38.000 -0.056 0.000 1.065 365 I HN 0.133 nan 8.210 nan 0.000 0.418 366 L N 0.629 121.739 121.223 -0.189 0.000 2.056 366 L HA -0.170 4.173 4.340 0.006 0.000 0.207 366 L C 2.406 179.088 176.870 -0.312 0.000 1.078 366 L CA 1.761 56.392 54.840 -0.347 0.000 0.749 366 L CB -0.867 40.831 42.059 -0.601 0.000 0.901 366 L HN 0.126 nan 8.230 nan 0.000 0.433 367 K N -0.724 119.513 120.400 -0.271 0.000 2.032 367 K HA -0.178 4.145 4.320 0.006 0.000 0.209 367 K C 1.952 178.507 176.600 -0.074 0.000 1.048 367 K CA 1.295 57.513 56.287 -0.116 0.000 0.927 367 K CB -0.059 32.289 32.500 -0.253 0.000 0.712 367 K HN 0.298 nan 8.250 nan 0.000 0.441 368 E N 0.370 120.505 120.200 -0.107 0.000 2.077 368 E HA -0.161 4.192 4.350 0.006 0.000 0.193 368 E C 2.047 178.572 176.600 -0.126 0.000 0.989 368 E CA 1.062 57.406 56.400 -0.093 0.000 0.800 368 E CB -0.181 29.473 29.700 -0.078 0.000 0.746 368 E HN 0.302 nan 8.360 nan 0.000 0.452 369 A N 0.581 123.316 122.820 -0.141 0.000 1.908 369 A HA -0.199 4.124 4.320 0.006 0.000 0.218 369 A C 1.977 179.370 177.584 -0.317 0.000 1.181 369 A CA 1.353 53.268 52.037 -0.202 0.000 0.627 369 A CB -0.832 18.037 19.000 -0.218 0.000 0.818 369 A HN 0.239 nan 8.150 nan 0.000 0.445 370 Y N -0.147 119.938 120.300 -0.359 0.000 2.395 370 Y HA -0.031 4.522 4.550 0.005 0.000 0.293 370 Y C 2.318 177.742 175.900 -0.793 0.000 1.123 370 Y CA 1.437 59.230 58.100 -0.512 0.000 1.227 370 Y CB -0.011 38.172 38.460 -0.461 0.000 1.012 370 Y HN 0.244 nan 8.280 nan 0.000 0.552 371 K N -0.019 120.073 120.400 -0.512 0.000 2.217 371 K HA -0.127 4.197 4.320 0.006 0.000 0.202 371 K C 1.336 177.818 176.600 -0.196 0.000 1.051 371 K CA 1.046 57.122 56.287 -0.352 0.000 0.952 371 K CB -0.028 32.402 32.500 -0.116 0.000 0.736 371 K HN 0.061 nan 8.250 nan 0.000 0.453 372 K N -0.399 119.886 120.400 -0.191 0.000 2.437 372 K HA 0.064 4.387 4.320 0.006 0.000 0.198 372 K C 0.448 176.955 176.600 -0.155 0.000 1.024 372 K CA 0.335 56.544 56.287 -0.132 0.000 1.148 372 K CB 0.747 33.189 32.500 -0.097 0.000 0.860 372 K HN 0.297 nan 8.250 nan 0.000 0.515 373 G N 0.788 109.468 108.800 -0.199 0.000 2.148 373 G HA2 -0.276 3.687 3.960 0.006 0.000 0.254 373 G HA3 -0.276 3.687 3.960 0.006 0.000 0.254 373 G C -0.064 174.696 174.900 -0.233 0.000 0.981 373 G CA -0.046 44.945 45.100 -0.181 0.000 0.670 373 G HN 0.208 nan 8.290 nan 0.000 0.528 374 L N 0.254 121.285 121.223 -0.320 0.000 2.418 374 L HA 0.599 4.942 4.340 0.006 0.000 0.265 374 L C 1.436 177.963 176.870 -0.572 0.000 1.143 374 L CA 0.341 54.971 54.840 -0.351 0.000 0.809 374 L CB 0.962 42.845 42.059 -0.295 0.000 1.124 374 L HN 1.093 nan 8.230 nan 0.000 0.456 375 G N 2.391 110.963 108.800 -0.380 0.000 2.846 375 G HA2 -0.233 3.730 3.960 0.006 0.000 0.660 375 G HA3 -0.233 3.730 3.960 0.006 0.000 0.660 375 G C -0.915 173.898 174.900 -0.144 0.000 1.464 375 G CA -0.798 44.111 45.100 -0.318 0.000 0.891 375 G HN 0.500 nan 8.290 nan 0.000 0.552 376 I N 1.773 122.347 120.570 0.008 0.000 2.353 376 I HA 0.531 4.705 4.170 0.006 0.000 0.293 376 I C 1.048 177.133 176.117 -0.053 0.000 0.992 376 I CA 0.879 62.202 61.300 0.038 0.000 1.268 376 I CB 1.421 39.481 38.000 0.101 0.000 1.387 376 I HN 2.064 nan 8.210 nan 0.000 0.478 377 S N 4.181 119.761 115.700 -0.200 0.000 3.859 377 S HA -0.192 4.281 4.470 0.006 0.000 0.678 377 S C 0.465 175.073 174.600 0.014 0.000 1.658 377 S CA 0.497 58.385 58.200 -0.521 0.000 1.761 377 S CB -0.426 61.922 63.200 -1.419 0.000 0.350 377 S HN 0.941 nan 8.310 nan 0.000 1.312 378 D N 0.368 120.797 120.400 0.048 0.000 2.349 378 D HA 0.087 4.730 4.640 0.006 0.000 0.224 378 D C 0.708 177.090 176.300 0.137 0.000 1.029 378 D CA 0.227 54.429 54.000 0.338 0.000 0.879 378 D CB -0.233 40.716 40.800 0.248 0.000 0.906 378 D HN 0.628 nan 8.370 nan 0.000 0.528 379 R N -0.022 120.432 120.500 -0.076 0.000 2.589 379 R HA 0.544 4.888 4.340 0.006 0.000 0.293 379 R C -0.805 175.363 176.300 -0.221 0.000 0.963 379 R CA -0.771 55.156 56.100 -0.289 0.000 0.905 379 R CB 1.465 31.450 30.300 -0.525 0.000 1.144 379 R HN 0.055 nan 8.270 nan 0.000 0.459 380 F N -1.559 118.157 119.950 -0.390 0.000 2.664 380 F HA 0.781 5.311 4.527 0.005 0.000 0.317 380 F C -0.443 175.263 175.800 -0.157 0.000 1.108 380 F CA -1.354 56.486 58.000 -0.268 0.000 0.957 380 F CB 1.185 39.963 39.000 -0.370 0.000 1.365 380 F HN 0.480 nan 8.300 nan 0.000 0.475 381 G N 0.835 109.686 108.800 0.085 0.000 2.415 381 G HA2 0.653 4.617 3.960 0.006 0.000 0.327 381 G HA3 0.653 4.617 3.960 0.006 0.000 0.327 381 G C -1.991 172.992 174.900 0.137 0.000 1.182 381 G CA -0.948 44.157 45.100 0.007 0.000 0.924 381 G HN 1.044 nan 8.290 nan 0.000 0.470 382 I N 2.596 123.206 120.570 0.067 0.000 2.531 382 I HA 0.486 4.659 4.170 0.006 0.000 0.283 382 I C -0.792 175.342 176.117 0.029 0.000 1.083 382 I CA -0.809 60.557 61.300 0.109 0.000 1.071 382 I CB 1.593 39.736 38.000 0.239 0.000 1.210 382 I HN 0.441 nan 8.210 nan 0.000 0.450 383 V N 3.053 122.988 119.914 0.035 0.000 2.864 383 V HA 0.650 4.773 4.120 0.006 0.000 0.314 383 V C -0.355 175.763 176.094 0.039 0.000 1.073 383 V CA -0.789 61.523 62.300 0.021 0.000 0.956 383 V CB 1.726 33.561 31.823 0.021 0.000 1.023 383 V HN 0.804 nan 8.190 nan 0.000 0.435 384 E N 1.160 121.373 120.200 0.022 0.000 2.257 384 E HA 0.511 4.865 4.350 0.006 0.000 0.278 384 E C -0.408 176.219 176.600 0.044 0.000 1.049 384 E CA -0.303 56.114 56.400 0.028 0.000 0.876 384 E CB 1.425 31.128 29.700 0.006 0.000 1.035 384 E HN 0.810 nan 8.360 nan 0.000 0.419 385 E N 2.275 122.512 120.200 0.061 0.000 2.299 385 E HA 0.199 4.553 4.350 0.006 0.000 0.260 385 E C 0.467 177.088 176.600 0.035 0.000 0.944 385 E CA -0.820 55.617 56.400 0.061 0.000 0.815 385 E CB 0.899 30.661 29.700 0.103 0.000 1.252 385 E HN 0.517 nan 8.360 nan 0.000 0.418 386 N N 0.965 119.677 118.700 0.019 0.000 2.192 386 N HA -0.173 4.571 4.740 0.006 0.000 0.188 386 N C 0.331 175.842 175.510 0.002 0.000 1.013 386 N CA 1.887 54.940 53.050 0.005 0.000 0.863 386 N CB 0.102 38.586 38.487 -0.005 0.000 0.990 386 N HN 0.544 nan 8.380 nan 0.000 0.430 387 D N -1.883 118.520 120.400 0.004 0.000 2.116 387 D HA -0.017 4.627 4.640 0.006 0.000 0.347 387 D C 0.672 176.984 176.300 0.019 0.000 1.045 387 D CA -0.040 53.961 54.000 0.001 0.000 0.885 387 D CB 0.722 41.513 40.800 -0.016 0.000 1.654 387 D HN 0.136 nan 8.370 nan 0.000 0.533 388 R N 0.498 121.021 120.500 0.038 0.000 2.939 388 R HA 0.604 4.947 4.340 0.006 0.000 0.254 388 R C -0.922 175.468 176.300 0.151 0.000 1.123 388 R CA -0.716 55.441 56.100 0.094 0.000 1.020 388 R CB 1.446 31.797 30.300 0.085 0.000 1.206 388 R HN -0.166 nan 8.270 nan 0.000 0.491 389 I N 1.311 122.004 120.570 0.205 0.000 2.354 389 I HA 0.349 4.523 4.170 0.006 0.000 0.292 389 I C 0.060 176.317 176.117 0.234 0.000 0.989 389 I CA -0.787 60.625 61.300 0.186 0.000 1.188 389 I CB 1.502 39.590 38.000 0.147 0.000 1.342 389 I HN 0.606 nan 8.210 nan 0.000 0.457 390 K N 6.943 127.446 120.400 0.171 0.000 2.211 390 K HA 0.620 4.944 4.320 0.006 0.000 0.275 390 K C -1.078 175.493 176.600 -0.048 0.000 1.024 390 K CA -0.394 55.891 56.287 -0.004 0.000 0.887 390 K CB 1.060 33.599 32.500 0.064 0.000 1.084 390 K HN 0.514 nan 8.250 nan 0.000 0.463 391 I N 4.267 124.750 120.570 -0.144 0.000 2.436 391 I HA 0.200 4.374 4.170 0.006 0.000 0.289 391 I C -0.670 175.410 176.117 -0.062 0.000 1.010 391 I CA -0.800 60.481 61.300 -0.032 0.000 1.098 391 I CB 2.052 40.054 38.000 0.005 0.000 1.266 391 I HN 0.554 nan 8.210 nan 0.000 0.434 392 Q N 4.668 124.488 119.800 0.033 0.000 2.331 392 Q HA 0.543 4.887 4.340 0.006 0.000 0.267 392 Q C -0.808 175.267 176.000 0.125 0.000 1.006 392 Q CA -0.799 55.029 55.803 0.041 0.000 0.818 392 Q CB 2.603 31.361 28.738 0.034 0.000 1.276 392 Q HN 0.696 nan 8.270 nan 0.000 0.450 393 T N -0.852 113.775 114.554 0.121 0.000 2.886 393 T HA 0.579 4.932 4.350 0.006 0.000 0.292 393 T C -0.009 174.787 174.700 0.160 0.000 1.012 393 T CA -0.761 61.448 62.100 0.182 0.000 0.982 393 T CB 0.796 69.771 68.868 0.178 0.000 1.018 393 T HN 0.427 nan 8.240 nan 0.000 0.451 394 I N 2.323 122.991 120.570 0.164 0.000 2.598 394 I HA 0.110 4.284 4.170 0.006 0.000 0.284 394 I C 0.814 177.020 176.117 0.148 0.000 1.140 394 I CA -0.486 60.899 61.300 0.141 0.000 1.420 394 I CB 0.162 38.217 38.000 0.092 0.000 1.387 394 I HN 0.699 nan 8.210 nan 0.000 0.553 395 C N 5.370 124.760 119.300 0.150 0.000 2.605 395 C HA 0.220 4.684 4.460 0.006 0.000 0.404 395 C C 1.820 176.895 174.990 0.142 0.000 1.284 395 C CA -0.387 58.717 59.018 0.143 0.000 2.199 395 C CB 0.834 28.630 27.740 0.094 0.000 2.647 395 C HN 0.947 nan 8.230 nan 0.000 0.604 396 A N 1.803 124.713 122.820 0.151 0.000 2.121 396 A HA -0.063 4.260 4.320 0.006 0.000 0.218 396 A C 2.038 179.690 177.584 0.113 0.000 1.154 396 A CA 1.357 53.489 52.037 0.158 0.000 0.679 396 A CB -0.437 18.674 19.000 0.185 0.000 0.795 396 A HN 0.846 nan 8.150 nan 0.000 0.458 397 V N -0.150 119.796 119.914 0.053 0.000 2.867 397 V HA -0.169 3.955 4.120 0.006 0.000 0.260 397 V C 2.382 178.511 176.094 0.058 0.000 1.099 397 V CA 2.605 64.912 62.300 0.012 0.000 1.122 397 V CB -0.805 30.978 31.823 -0.067 0.000 0.708 397 V HN 0.648 nan 8.190 nan 0.000 0.490 398 T N 0.596 115.204 114.554 0.091 0.000 2.777 398 T HA -0.100 4.253 4.350 0.006 0.000 0.266 398 T C 1.741 176.478 174.700 0.062 0.000 1.040 398 T CA 1.847 64.004 62.100 0.095 0.000 1.141 398 T CB -0.208 68.754 68.868 0.156 0.000 0.868 398 T HN 0.445 nan 8.240 nan 0.000 0.444 399 L N 1.095 122.385 121.223 0.113 0.000 2.017 399 L HA -0.129 4.215 4.340 0.006 0.000 0.208 399 L C 2.508 179.533 176.870 0.258 0.000 1.073 399 L CA 1.234 56.142 54.840 0.113 0.000 0.745 399 L CB -0.750 41.475 42.059 0.277 0.000 0.894 399 L HN 0.139 nan 8.230 nan 0.000 0.432 400 D N 0.358 120.898 120.400 0.234 0.000 2.172 400 D HA -0.180 4.464 4.640 0.006 0.000 0.196 400 D C 2.108 178.512 176.300 0.172 0.000 0.999 400 D CA 1.667 55.793 54.000 0.210 0.000 0.856 400 D CB -0.413 40.449 40.800 0.104 0.000 0.934 400 D HN 0.428 nan 8.370 nan 0.000 0.453 401 G N 0.332 109.193 108.800 0.102 0.000 2.396 401 G HA2 -0.117 3.846 3.960 0.006 0.000 0.214 401 G HA3 -0.117 3.846 3.960 0.006 0.000 0.214 401 G C 1.825 176.738 174.900 0.022 0.000 1.166 401 G CA 0.125 45.264 45.100 0.065 0.000 0.793 401 G HN 0.252 nan 8.290 nan 0.000 0.533 402 I N -0.060 120.475 120.570 -0.059 0.000 2.179 402 I HA -0.118 4.056 4.170 0.006 0.000 0.242 402 I C 2.432 178.445 176.117 -0.173 0.000 1.088 402 I CA 0.904 62.096 61.300 -0.180 0.000 1.357 402 I CB -0.293 37.460 38.000 -0.411 0.000 1.051 402 I HN 0.039 nan 8.210 nan 0.000 0.409 403 F N 0.306 120.229 119.950 -0.044 0.000 2.126 403 F HA -0.249 4.280 4.527 0.003 0.000 0.299 403 F C 2.302 178.088 175.800 -0.024 0.000 1.096 403 F CA 1.430 59.408 58.000 -0.036 0.000 1.255 403 F CB -0.787 38.197 39.000 -0.027 0.000 0.997 403 F HN 0.008 nan 8.300 nan 0.000 0.479 404 L N 0.191 121.512 121.223 0.164 0.000 2.046 404 L HA -0.151 4.193 4.340 0.006 0.000 0.208 404 L C 2.435 179.329 176.870 0.040 0.000 1.077 404 L CA 1.649 56.540 54.840 0.085 0.000 0.747 404 L CB -0.496 41.603 42.059 0.066 0.000 0.896 404 L HN -0.032 nan 8.230 nan 0.000 0.432 405 R N -0.425 120.087 120.500 0.020 0.000 2.127 405 R HA -0.081 4.263 4.340 0.006 0.000 0.238 405 R C 0.938 177.231 176.300 -0.013 0.000 1.134 405 R CA 1.337 57.432 56.100 -0.008 0.000 0.975 405 R CB -0.301 29.983 30.300 -0.027 0.000 0.865 405 R HN 0.514 nan 8.270 nan 0.000 0.447 406 N N 0.197 118.895 118.700 -0.002 0.000 2.279 406 N HA 0.051 4.795 4.740 0.006 0.000 0.226 406 N C -0.637 174.890 175.510 0.028 0.000 1.126 406 N CA 0.149 53.199 53.050 -0.001 0.000 0.846 406 N CB 1.115 39.590 38.487 -0.020 0.000 1.050 406 N HN -0.047 nan 8.380 nan 0.000 0.502 407 S N -0.235 115.481 115.700 0.027 0.000 3.635 407 S HA -0.115 4.359 4.470 0.006 0.000 0.328 407 S C -0.071 174.551 174.600 0.036 0.000 1.135 407 S CA 0.293 58.505 58.200 0.020 0.000 0.942 407 S CB -1.506 61.696 63.200 0.003 0.000 0.930 407 S HN 0.201 nan 8.310 nan 0.000 0.512 408 V N 1.985 121.945 119.914 0.077 0.000 2.289 408 V HA 0.317 4.440 4.120 0.006 0.000 0.272 408 V C -2.150 173.981 176.094 0.061 0.000 1.026 408 V CA -1.742 60.605 62.300 0.078 0.000 0.807 408 V CB 1.125 33.044 31.823 0.160 0.000 1.044 408 V HN 0.078 nan 8.190 nan 0.000 0.443 409 P HA 0.208 nan 4.420 nan 0.000 0.266 409 P C -0.763 176.534 177.300 -0.006 0.000 1.215 409 P CA -0.028 63.085 63.100 0.021 0.000 0.763 409 P CB 1.140 32.846 31.700 0.009 0.000 0.806 410 L N 5.603 126.828 121.223 0.003 0.000 2.313 410 L HA 0.365 4.708 4.340 0.006 0.000 0.283 410 L C 0.142 177.032 176.870 0.034 0.000 1.013 410 L CA -0.450 54.364 54.840 -0.044 0.000 0.816 410 L CB 1.231 43.221 42.059 -0.114 0.000 1.236 410 L HN 0.241 nan 8.230 nan 0.000 0.419 411 I N 5.158 125.741 120.570 0.021 0.000 2.312 411 I HA 0.350 4.523 4.170 0.006 0.000 0.290 411 I C -2.245 173.874 176.117 0.004 0.000 1.008 411 I CA -2.674 58.662 61.300 0.060 0.000 1.226 411 I CB 0.938 38.983 38.000 0.074 0.000 1.371 411 I HN 0.291 nan 8.210 nan 0.000 0.468 412 P HA 0.224 nan 4.420 nan 0.000 0.276 412 P C 0.194 177.566 177.300 0.120 0.000 1.235 412 P CA -0.161 62.940 63.100 0.001 0.000 0.772 412 P CB 1.254 32.778 31.700 -0.293 0.000 0.871 413 K N 2.217 122.697 120.400 0.132 0.000 2.309 413 K HA 0.198 4.522 4.320 0.006 0.000 0.210 413 K C 0.093 176.258 176.600 -0.724 0.000 1.114 413 K CA 1.112 57.196 56.287 -0.337 0.000 0.912 413 K CB 0.129 32.354 32.500 -0.458 0.000 1.198 413 K HN 0.414 nan 8.250 nan 0.000 0.471 414 Y N -0.373 119.866 120.300 -0.101 0.000 2.524 414 Y HA 0.595 5.148 4.550 0.005 0.000 0.347 414 Y C 0.278 175.886 175.900 -0.486 0.000 1.005 414 Y CA -1.408 56.412 58.100 -0.466 0.000 1.025 414 Y CB 2.131 40.374 38.460 -0.360 0.000 1.275 414 Y HN 0.047 nan 8.280 nan 0.000 0.460 415 G N -0.278 108.261 108.800 -0.435 0.000 2.452 415 G HA2 0.681 4.644 3.960 0.006 0.000 0.324 415 G HA3 0.681 4.644 3.960 0.006 0.000 0.324 415 G C -0.545 174.505 174.900 0.251 0.000 1.214 415 G CA -0.383 44.699 45.100 -0.030 0.000 0.947 415 G HN 0.998 nan 8.290 nan 0.000 0.478 416 G N -0.299 108.808 108.800 0.511 0.000 2.500 416 G HA2 0.468 4.432 3.960 0.006 0.000 0.299 416 G HA3 0.468 4.432 3.960 0.006 0.000 0.299 416 G C -1.485 173.560 174.900 0.241 0.000 1.242 416 G CA -0.824 44.465 45.100 0.315 0.000 0.859 416 G HN 0.707 nan 8.290 nan 0.000 0.481 417 I N 1.271 121.763 120.570 -0.131 0.000 2.336 417 I HA 0.414 4.588 4.170 0.006 0.000 0.292 417 I C -0.297 175.693 176.117 -0.212 0.000 0.991 417 I CA -0.525 60.675 61.300 -0.166 0.000 1.227 417 I CB 1.726 39.534 38.000 -0.320 0.000 1.366 417 I HN 0.159 nan 8.210 nan 0.000 0.466 418 L N 6.641 127.691 121.223 -0.289 0.000 2.282 418 L HA 0.414 4.758 4.340 0.006 0.000 0.288 418 L C -0.090 176.674 176.870 -0.176 0.000 1.033 418 L CA -0.313 54.243 54.840 -0.473 0.000 0.807 418 L CB 1.403 43.164 42.059 -0.496 0.000 1.209 418 L HN 0.664 nan 8.230 nan 0.000 0.423 419 E N 4.858 124.936 120.200 -0.204 0.000 2.134 419 E HA 0.364 4.717 4.350 0.006 0.000 0.278 419 E C -1.265 175.263 176.600 -0.120 0.000 0.959 419 E CA -0.677 55.655 56.400 -0.114 0.000 0.783 419 E CB 1.338 30.966 29.700 -0.121 0.000 1.095 419 E HN 0.467 nan 8.360 nan 0.000 0.399 420 I N 4.451 125.018 120.570 -0.006 0.000 2.495 420 I HA 0.121 4.295 4.170 0.006 0.000 0.277 420 I C 0.258 176.372 176.117 -0.005 0.000 1.045 420 I CA -0.222 61.054 61.300 -0.040 0.000 1.135 420 I CB 1.534 39.509 38.000 -0.041 0.000 1.241 420 I HN 0.418 nan 8.210 nan 0.000 0.469 421 T N -0.384 114.141 114.554 -0.049 0.000 2.910 421 T HA 0.340 4.693 4.350 0.006 0.000 0.279 421 T C 1.038 175.713 174.700 -0.042 0.000 0.989 421 T CA -0.597 61.480 62.100 -0.039 0.000 0.968 421 T CB 1.592 70.433 68.868 -0.046 0.000 1.135 421 T HN 0.565 nan 8.240 nan 0.000 0.562 422 E N 0.270 120.450 120.200 -0.033 0.000 2.085 422 E HA -0.242 4.112 4.350 0.006 0.000 0.194 422 E C 1.029 177.608 176.600 -0.035 0.000 0.994 422 E CA 1.824 58.206 56.400 -0.030 0.000 0.801 422 E CB -0.134 29.551 29.700 -0.024 0.000 0.743 422 E HN 0.645 nan 8.360 nan 0.000 0.453 423 D N 0.658 121.035 120.400 -0.037 0.000 2.087 423 D HA -0.077 4.567 4.640 0.006 0.000 0.201 423 D C 1.011 177.282 176.300 -0.048 0.000 0.980 423 D CA 1.399 55.377 54.000 -0.037 0.000 0.849 423 D CB 0.028 40.808 40.800 -0.033 0.000 1.001 423 D HN 0.181 nan 8.370 nan 0.000 0.452 424 K N 0.133 120.494 120.400 -0.066 0.000 2.279 424 K HA 0.551 4.875 4.320 0.006 0.000 0.238 424 K C -0.995 175.510 176.600 -0.159 0.000 1.084 424 K CA -0.572 55.661 56.287 -0.091 0.000 0.885 424 K CB 1.447 33.904 32.500 -0.072 0.000 1.319 424 K HN -0.163 nan 8.250 nan 0.000 0.494 425 E N 0.623 120.676 120.200 -0.244 0.000 2.316 425 E HA 0.290 4.644 4.350 0.006 0.000 0.254 425 E C -1.261 175.034 176.600 -0.509 0.000 0.902 425 E CA -0.615 55.490 56.400 -0.491 0.000 0.801 425 E CB 1.874 31.093 29.700 -0.801 0.000 1.270 425 E HN 0.558 nan 8.360 nan 0.000 0.414 426 R N 1.923 122.214 120.500 -0.349 0.000 2.668 426 R HA 0.437 4.780 4.340 0.006 0.000 0.272 426 R C -1.361 174.866 176.300 -0.122 0.000 1.019 426 R CA -0.864 55.159 56.100 -0.129 0.000 0.894 426 R CB 0.849 31.116 30.300 -0.054 0.000 1.228 426 R HN 0.151 nan 8.270 nan 0.000 0.460 427 F N 2.847 122.798 119.950 0.003 0.000 2.504 427 F HA 0.196 4.726 4.527 0.004 0.000 0.369 427 F C 1.710 177.449 175.800 -0.100 0.000 1.082 427 F CA -0.288 57.689 58.000 -0.038 0.000 1.216 427 F CB 1.135 40.109 39.000 -0.043 0.000 1.108 427 F HN 0.581 nan 8.300 nan 0.000 0.554 428 I N -1.748 118.828 120.570 0.010 0.000 3.854 428 I HA 0.338 4.512 4.170 0.006 0.000 0.312 428 I C -0.299 175.761 176.117 -0.096 0.000 1.273 428 I CA 0.420 61.685 61.300 -0.057 0.000 1.298 428 I CB 0.355 38.299 38.000 -0.093 0.000 1.071 428 I HN 0.267 nan 8.210 nan 0.000 0.428 429 D N 1.850 122.168 120.400 -0.137 0.000 2.886 429 D HA 0.558 5.202 4.640 0.006 0.000 0.216 429 D C -1.254 174.919 176.300 -0.212 0.000 1.256 429 D CA -0.265 53.605 54.000 -0.217 0.000 0.844 429 D CB 3.289 43.869 40.800 -0.367 0.000 1.669 429 D HN 0.263 nan 8.370 nan 0.000 0.513 430 I N -1.251 119.289 120.570 -0.050 0.000 2.894 430 I HA 0.660 4.833 4.170 0.006 0.000 0.302 430 I C -1.195 175.004 176.117 0.136 0.000 1.188 430 I CA -0.937 60.371 61.300 0.015 0.000 1.014 430 I CB 2.605 40.441 38.000 -0.273 0.000 1.242 430 I HN 0.182 nan 8.210 nan 0.000 0.430 431 I N 2.317 122.980 120.570 0.155 0.000 2.545 431 I HA 0.592 4.766 4.170 0.006 0.000 0.292 431 I C 0.391 176.494 176.117 -0.023 0.000 1.040 431 I CA -0.599 60.736 61.300 0.058 0.000 1.068 431 I CB 2.239 40.251 38.000 0.019 0.000 1.251 431 I HN 0.846 nan 8.210 nan 0.000 0.424 432 G N 3.422 112.241 108.800 0.032 0.000 2.372 432 G HA2 0.261 4.224 3.960 0.006 0.000 0.283 432 G HA3 0.261 4.224 3.960 0.006 0.000 0.283 432 G C -0.076 174.738 174.900 -0.145 0.000 1.177 432 G CA -0.065 45.019 45.100 -0.026 0.000 0.842 432 G HN 0.562 nan 8.290 nan 0.000 0.503 433 Y N 0.983 121.232 120.300 -0.086 0.000 2.242 433 Y HA -0.104 4.449 4.550 0.005 0.000 0.291 433 Y C 2.595 178.429 175.900 -0.111 0.000 1.137 433 Y CA 1.652 59.684 58.100 -0.114 0.000 1.181 433 Y CB -0.284 38.071 38.460 -0.174 0.000 0.989 433 Y HN 0.719 nan 8.280 nan 0.000 0.527 434 D N -1.539 118.882 120.400 0.036 0.000 2.182 434 D HA -0.110 4.534 4.640 0.006 0.000 0.201 434 D C 1.894 178.203 176.300 0.014 0.000 0.986 434 D CA 1.485 55.487 54.000 0.005 0.000 0.847 434 D CB -0.562 40.231 40.800 -0.013 0.000 0.942 434 D HN 0.314 nan 8.370 nan 0.000 0.467 435 G N -1.157 107.652 108.800 0.015 0.000 3.735 435 G HA2 0.319 4.282 3.960 0.006 0.000 0.283 435 G HA3 0.319 4.282 3.960 0.006 0.000 0.283 435 G C -0.249 174.660 174.900 0.015 0.000 1.007 435 G CA -0.411 44.698 45.100 0.016 0.000 0.821 435 G HN 0.165 nan 8.290 nan 0.000 0.505 436 S N -0.328 115.383 115.700 0.018 0.000 2.542 436 S HA 0.472 4.945 4.470 0.006 0.000 0.293 436 S C 0.741 175.355 174.600 0.023 0.000 1.089 436 S CA -0.273 57.936 58.200 0.015 0.000 0.961 436 S CB 1.862 65.065 63.200 0.004 0.000 1.062 436 S HN 0.324 nan 8.310 nan 0.000 0.483 437 S N 1.072 116.782 115.700 0.017 0.000 2.572 437 S HA 0.401 4.874 4.470 0.006 0.000 0.228 437 S C 0.049 174.663 174.600 0.024 0.000 0.963 437 S CA -0.340 57.872 58.200 0.020 0.000 0.939 437 S CB -0.526 62.683 63.200 0.016 0.000 0.804 437 S HN 0.524 nan 8.310 nan 0.000 0.480 438 L N 1.101 122.337 121.223 0.021 0.000 2.319 438 L HA 0.544 4.888 4.340 0.006 0.000 0.267 438 L C -0.362 176.535 176.870 0.045 0.000 1.011 438 L CA -1.007 53.846 54.840 0.022 0.000 0.818 438 L CB 1.199 43.253 42.059 -0.009 0.000 1.316 438 L HN 0.077 nan 8.230 nan 0.000 0.432 439 D N 1.819 122.254 120.400 0.059 0.000 2.339 439 D HA 0.125 4.769 4.640 0.006 0.000 0.256 439 D C -1.844 174.482 176.300 0.044 0.000 1.214 439 D CA -1.646 52.404 54.000 0.084 0.000 0.877 439 D CB 1.835 42.710 40.800 0.126 0.000 1.111 439 D HN 0.163 nan 8.370 nan 0.000 0.478 440 P HA -0.107 nan 4.420 nan 0.000 0.218 440 P C 0.613 177.999 177.300 0.142 0.000 1.148 440 P CA 1.267 64.350 63.100 -0.028 0.000 0.822 440 P CB 0.095 31.780 31.700 -0.026 0.000 0.784 441 H N -0.965 118.257 119.070 0.254 0.000 2.524 441 H HA -0.051 4.508 4.556 0.005 0.000 0.282 441 H C 2.056 177.541 175.328 0.261 0.000 1.016 441 H CA 0.663 56.900 56.048 0.316 0.000 1.270 441 H CB 0.026 29.973 29.762 0.307 0.000 1.394 441 H HN 0.378 nan 8.280 nan 0.000 0.568 442 E N 0.828 121.175 120.200 0.245 0.000 2.216 442 E HA -0.076 4.278 4.350 0.006 0.000 0.192 442 E C 1.753 178.441 176.600 0.147 0.000 0.988 442 E CA 0.790 57.279 56.400 0.149 0.000 0.834 442 E CB -0.059 29.677 29.700 0.059 0.000 0.772 442 E HN 0.163 nan 8.360 nan 0.000 0.479 443 V N 0.304 120.236 119.914 0.031 0.000 2.453 443 V HA -0.136 3.987 4.120 0.006 0.000 0.247 443 V C 1.407 177.507 176.094 0.010 0.000 1.048 443 V CA 1.314 63.543 62.300 -0.118 0.000 1.049 443 V CB -0.483 31.064 31.823 -0.459 0.000 0.672 443 V HN 0.273 nan 8.190 nan 0.000 0.457 444 F N -1.474 118.675 119.950 0.331 0.000 2.727 444 F HA 0.260 4.790 4.527 0.006 0.000 0.302 444 F C 1.683 177.703 175.800 0.366 0.000 1.097 444 F CA -0.910 57.316 58.000 0.378 0.000 1.330 444 F CB -0.772 38.396 39.000 0.280 0.000 1.084 444 F HN 0.073 nan 8.300 nan 0.000 0.578 445 F N 1.839 121.974 119.950 0.308 0.000 2.120 445 F HA -0.265 4.265 4.527 0.005 0.000 0.300 445 F C 1.681 177.517 175.800 0.060 0.000 1.095 445 F CA 2.016 60.111 58.000 0.159 0.000 1.249 445 F CB -0.658 38.402 39.000 0.100 0.000 0.995 445 F HN 0.012 nan 8.300 nan 0.000 0.480 446 N N -1.647 117.025 118.700 -0.047 0.000 2.412 446 N HA -0.008 4.735 4.740 0.006 0.000 0.184 446 N C 0.476 175.682 175.510 -0.506 0.000 1.101 446 N CA 0.184 53.007 53.050 -0.379 0.000 0.881 446 N CB -0.102 38.132 38.487 -0.422 0.000 0.969 446 N HN 0.212 nan 8.380 nan 0.000 0.459 447 F N 0.369 120.315 119.950 -0.007 0.000 2.639 447 F HA 0.291 4.822 4.527 0.006 0.000 0.300 447 F C 0.149 175.902 175.800 -0.079 0.000 1.109 447 F CA -0.288 57.706 58.000 -0.010 0.000 1.335 447 F CB 0.407 39.455 39.000 0.081 0.000 1.014 447 F HN -0.222 nan 8.300 nan 0.000 0.537 448 V N 1.061 120.948 119.914 -0.046 0.000 2.680 448 V HA 0.255 4.378 4.120 0.006 0.000 0.309 448 V C -0.072 175.866 176.094 -0.260 0.000 1.052 448 V CA -0.569 61.641 62.300 -0.150 0.000 0.908 448 V CB 2.116 33.866 31.823 -0.122 0.000 1.001 448 V HN 0.248 nan 8.190 nan 0.000 0.431 449 D N 0.496 120.707 120.400 -0.315 0.000 2.500 449 D HA 0.036 4.680 4.640 0.006 0.000 0.217 449 D C 0.690 176.758 176.300 -0.387 0.000 1.159 449 D CA -0.079 53.732 54.000 -0.314 0.000 0.828 449 D CB -0.263 40.387 40.800 -0.250 0.000 1.039 449 D HN 0.449 nan 8.370 nan 0.000 0.512 450 C N 1.032 119.991 119.300 -0.568 0.000 3.989 450 C HA -0.161 4.302 4.460 0.006 0.000 0.297 450 C C 1.295 175.924 174.990 -0.602 0.000 1.435 450 C CA 1.482 60.068 59.018 -0.720 0.000 2.040 450 C CB -2.305 25.281 27.740 -0.257 0.000 1.308 450 C HN 0.670 nan 8.230 nan 0.000 0.704 451 E N -1.320 118.461 120.200 -0.699 0.000 2.879 451 E HA 0.047 4.400 4.350 0.006 0.000 0.206 451 E C 1.882 178.329 176.600 -0.255 0.000 0.969 451 E CA -0.237 55.985 56.400 -0.297 0.000 1.496 451 E CB 0.257 29.851 29.700 -0.177 0.000 1.454 451 E HN 0.508 nan 8.360 nan 0.000 0.750 452 K N 0.234 120.406 120.400 -0.379 0.000 2.329 452 K HA 0.134 4.458 4.320 0.006 0.000 0.198 452 K C 0.675 177.109 176.600 -0.278 0.000 1.085 452 K CA 0.882 57.050 56.287 -0.200 0.000 0.961 452 K CB 1.006 33.420 32.500 -0.144 0.000 0.971 452 K HN 0.136 nan 8.250 nan 0.000 0.502 453 T N -0.419 113.805 114.554 -0.549 0.000 2.824 453 T HA 0.700 5.054 4.350 0.006 0.000 0.282 453 T C -0.540 173.770 174.700 -0.651 0.000 0.993 453 T CA -0.730 61.129 62.100 -0.402 0.000 0.967 453 T CB 0.890 69.620 68.868 -0.231 0.000 0.960 453 T HN -0.126 nan 8.240 nan 0.000 0.441 454 F N 0.969 120.833 119.950 -0.143 0.000 2.576 454 F HA 0.558 5.090 4.527 0.008 0.000 0.313 454 F C -0.134 175.595 175.800 -0.119 0.000 1.078 454 F CA -1.500 56.421 58.000 -0.131 0.000 0.921 454 F CB 1.680 40.599 39.000 -0.134 0.000 1.232 454 F HN 0.451 nan 8.300 nan 0.000 0.459 455 L N 2.707 123.967 121.223 0.062 0.000 2.416 455 L HA 0.639 4.983 4.340 0.006 0.000 0.272 455 L C 0.068 176.927 176.870 -0.020 0.000 1.161 455 L CA -0.113 54.703 54.840 -0.039 0.000 0.845 455 L CB 0.599 42.505 42.059 -0.254 0.000 1.119 455 L HN 0.817 nan 8.230 nan 0.000 0.464 456 A N 2.103 125.048 122.820 0.209 0.000 2.594 456 A HA 0.785 5.109 4.320 0.006 0.000 0.295 456 A C -0.526 177.532 177.584 0.791 0.000 1.071 456 A CA -0.192 52.095 52.037 0.418 0.000 0.685 456 A CB 1.541 20.708 19.000 0.279 0.000 1.285 456 A HN 0.702 nan 8.150 nan 0.000 0.405 457 G N -0.548 108.642 108.800 0.649 0.000 2.432 457 G HA2 0.619 4.582 3.960 0.006 0.000 0.331 457 G HA3 0.619 4.582 3.960 0.006 0.000 0.331 457 G C -1.440 173.754 174.900 0.491 0.000 1.170 457 G CA -0.479 44.959 45.100 0.564 0.000 0.943 457 G HN 0.807 nan 8.290 nan 0.000 0.483 458 F N 1.119 121.187 119.950 0.195 0.000 2.449 458 F HA 0.740 5.272 4.527 0.008 0.000 0.342 458 F C 0.151 176.001 175.800 0.084 0.000 1.127 458 F CA -0.965 57.091 58.000 0.092 0.000 0.975 458 F CB 1.716 40.691 39.000 -0.042 0.000 1.146 458 F HN 0.336 nan 8.300 nan 0.000 0.444 459 R N 2.988 123.319 120.500 -0.281 0.000 2.873 459 R HA 0.536 4.880 4.340 0.006 0.000 0.264 459 R C -1.247 174.854 176.300 -0.331 0.000 1.026 459 R CA -0.845 55.141 56.100 -0.189 0.000 1.002 459 R CB 1.617 31.828 30.300 -0.149 0.000 1.174 459 R HN 0.612 nan 8.270 nan 0.000 0.488 460 E N 0.239 120.345 120.200 -0.156 0.000 2.234 460 E HA 0.445 4.798 4.350 0.006 0.000 0.266 460 E C -1.514 175.020 176.600 -0.110 0.000 0.877 460 E CA -0.773 55.553 56.400 -0.123 0.000 0.758 460 E CB 2.778 32.469 29.700 -0.014 0.000 1.170 460 E HN 0.148 nan 8.360 nan 0.000 0.415 461 V N 3.224 123.063 119.914 -0.125 0.000 2.769 461 V HA 0.250 4.373 4.120 0.006 0.000 0.312 461 V C -0.538 175.531 176.094 -0.041 0.000 1.061 461 V CA -0.615 61.630 62.300 -0.091 0.000 0.931 461 V CB 1.823 33.552 31.823 -0.157 0.000 1.010 461 V HN 0.746 nan 8.190 nan 0.000 0.433 462 H N 4.515 123.549 119.070 -0.059 0.000 2.790 462 H HA 0.164 4.720 4.556 0.001 0.000 0.358 462 H C 1.220 176.523 175.328 -0.042 0.000 1.103 462 H CA 0.912 56.937 56.048 -0.039 0.000 1.426 462 H CB 1.272 31.017 29.762 -0.028 0.000 1.424 462 H HN 0.809 nan 8.280 nan 0.000 0.599 463 R N 2.517 122.977 120.500 -0.066 0.000 2.115 463 R HA -0.065 4.279 4.340 0.006 0.000 0.230 463 R C 1.544 177.904 176.300 0.101 0.000 1.111 463 R CA 1.534 57.635 56.100 0.001 0.000 0.976 463 R CB -0.576 29.682 30.300 -0.070 0.000 0.870 463 R HN 0.269 nan 8.270 nan 0.000 0.445 464 V N 1.285 121.343 119.914 0.241 0.000 2.427 464 V HA -0.078 4.046 4.120 0.006 0.000 0.248 464 V C 2.511 178.642 176.094 0.062 0.000 1.051 464 V CA 1.711 64.081 62.300 0.116 0.000 1.048 464 V CB -0.625 31.243 31.823 0.074 0.000 0.666 464 V HN 0.572 nan 8.190 nan 0.000 0.456 465 A N -0.214 122.649 122.820 0.072 0.000 2.167 465 A HA -0.081 4.243 4.320 0.006 0.000 0.214 465 A C 2.332 179.920 177.584 0.007 0.000 1.151 465 A CA 0.729 52.783 52.037 0.028 0.000 0.735 465 A CB -0.517 18.497 19.000 0.024 0.000 0.802 465 A HN 0.340 nan 8.150 nan 0.000 0.467 466 R N 0.487 120.989 120.500 0.004 0.000 2.096 466 R HA -0.142 4.201 4.340 0.006 0.000 0.235 466 R C 1.591 177.886 176.300 -0.009 0.000 1.127 466 R CA 1.810 57.895 56.100 -0.025 0.000 0.968 466 R CB -0.258 30.026 30.300 -0.027 0.000 0.861 466 R HN 0.718 nan 8.270 nan 0.000 0.440 467 E N 0.062 120.265 120.200 0.006 0.000 2.047 467 E HA -0.208 4.146 4.350 0.006 0.000 0.191 467 E C 1.966 178.579 176.600 0.021 0.000 0.987 467 E CA 1.192 57.599 56.400 0.012 0.000 0.799 467 E CB -0.055 29.652 29.700 0.012 0.000 0.752 467 E HN 0.107 nan 8.360 nan 0.000 0.449 468 K N 1.485 121.900 120.400 0.025 0.000 2.103 468 K HA -0.139 4.184 4.320 0.006 0.000 0.207 468 K C 2.051 178.697 176.600 0.076 0.000 1.048 468 K CA 0.732 57.043 56.287 0.040 0.000 0.930 468 K CB -0.339 32.182 32.500 0.036 0.000 0.716 468 K HN 0.077 nan 8.250 nan 0.000 0.444 469 L N 0.613 121.876 121.223 0.066 0.000 2.012 469 L HA -0.223 4.120 4.340 0.006 0.000 0.210 469 L C 1.973 178.936 176.870 0.156 0.000 1.073 469 L CA 1.818 56.722 54.840 0.107 0.000 0.748 469 L CB -0.202 41.803 42.059 -0.090 0.000 0.891 469 L HN 0.326 nan 8.230 nan 0.000 0.431 470 E N -0.805 119.438 120.200 0.072 0.000 2.150 470 E HA -0.232 4.121 4.350 0.006 0.000 0.193 470 E C 2.058 178.697 176.600 0.064 0.000 0.985 470 E CA 0.809 57.248 56.400 0.065 0.000 0.814 470 E CB 0.024 29.743 29.700 0.032 0.000 0.752 470 E HN 0.428 nan 8.360 nan 0.000 0.466 471 E N 0.592 120.824 120.200 0.054 0.000 2.047 471 E HA -0.142 4.212 4.350 0.006 0.000 0.191 471 E C 2.147 178.763 176.600 0.027 0.000 0.987 471 E CA 0.812 57.233 56.400 0.034 0.000 0.799 471 E CB 0.137 29.852 29.700 0.025 0.000 0.752 471 E HN 0.089 nan 8.360 nan 0.000 0.449 472 V N 1.646 121.589 119.914 0.048 0.000 2.427 472 V HA -0.242 3.882 4.120 0.006 0.000 0.248 472 V C 2.585 178.647 176.094 -0.054 0.000 1.051 472 V CA 1.404 63.700 62.300 -0.006 0.000 1.048 472 V CB -0.493 31.344 31.823 0.024 0.000 0.666 472 V HN 0.237 nan 8.190 nan 0.000 0.456 473 L N 0.579 121.837 121.223 0.059 0.000 2.046 473 L HA -0.148 4.195 4.340 0.006 0.000 0.208 473 L C 2.374 179.251 176.870 0.012 0.000 1.077 473 L CA 2.273 57.143 54.840 0.049 0.000 0.747 473 L CB -0.746 41.420 42.059 0.179 0.000 0.896 473 L HN 0.238 nan 8.230 nan 0.000 0.432 474 K N -0.175 120.242 120.400 0.027 0.000 2.057 474 K HA -0.177 4.147 4.320 0.006 0.000 0.207 474 K C 2.138 178.741 176.600 0.005 0.000 1.049 474 K CA 1.670 57.972 56.287 0.025 0.000 0.931 474 K CB -0.127 32.389 32.500 0.027 0.000 0.714 474 K HN 0.286 nan 8.250 nan 0.000 0.440 475 K N -0.056 120.330 120.400 -0.023 0.000 2.097 475 K HA -0.123 4.200 4.320 0.006 0.000 0.205 475 K C 2.012 178.567 176.600 -0.075 0.000 1.050 475 K CA 1.225 57.487 56.287 -0.042 0.000 0.938 475 K CB -0.197 32.268 32.500 -0.058 0.000 0.718 475 K HN 0.114 nan 8.250 nan 0.000 0.442 476 L N 1.668 122.803 121.223 -0.146 0.000 2.046 476 L HA -0.128 4.216 4.340 0.006 0.000 0.208 476 L C 0.180 176.955 176.870 -0.158 0.000 1.077 476 L CA 1.319 55.981 54.840 -0.297 0.000 0.747 476 L CB -0.506 41.257 42.059 -0.494 0.000 0.896 476 L HN 0.290 nan 8.230 nan 0.000 0.432 477 N N -0.607 118.099 118.700 0.010 0.000 2.696 477 N HA -0.232 4.512 4.740 0.006 0.000 0.256 477 N C -1.721 174.027 175.510 0.398 0.000 1.031 477 N CA 0.580 53.729 53.050 0.165 0.000 0.730 477 N CB -1.206 37.374 38.487 0.155 0.000 0.894 477 N HN 0.409 nan 8.380 nan 0.000 0.544 478 W N 0.701 122.027 121.300 0.044 0.000 2.819 478 W HA 0.446 5.112 4.660 0.009 0.000 0.337 478 W C 0.734 177.295 176.519 0.071 0.000 1.077 478 W CA -1.121 56.260 57.345 0.059 0.000 1.226 478 W CB 0.473 29.931 29.460 -0.003 0.000 1.419 478 W HN 0.150 nan 8.180 nan 0.000 0.502 479 N N 0.452 119.311 118.700 0.265 0.000 2.492 479 N HA 0.441 5.185 4.740 0.006 0.000 0.260 479 N C 0.831 176.436 175.510 0.160 0.000 1.215 479 N CA 2.070 55.215 53.050 0.158 0.000 0.923 479 N CB 0.712 39.254 38.487 0.092 0.000 1.092 479 N HN 0.655 nan 8.380 nan 0.000 0.448 480 G N 1.865 110.736 108.800 0.118 0.000 3.505 480 G HA2 -0.116 3.848 3.960 0.006 0.000 0.210 480 G HA3 -0.116 3.848 3.960 0.006 0.000 0.210 480 G C -0.442 174.528 174.900 0.116 0.000 1.047 480 G CA -0.534 44.639 45.100 0.121 0.000 0.884 480 G HN 0.480 nan 8.290 nan 0.000 0.434 481 I N 1.933 122.579 120.570 0.127 0.000 2.352 481 I HA 0.503 4.676 4.170 0.006 0.000 0.290 481 I C 1.167 177.320 176.117 0.061 0.000 1.036 481 I CA -0.135 61.223 61.300 0.098 0.000 1.336 481 I CB 1.924 39.989 38.000 0.109 0.000 1.407 481 I HN 0.177 nan 8.210 nan 0.000 0.497 482 K N 5.195 125.625 120.400 0.050 0.000 2.276 482 K HA 0.529 4.853 4.320 0.006 0.000 0.198 482 K C -0.028 176.602 176.600 0.051 0.000 1.052 482 K CA 0.606 56.923 56.287 0.050 0.000 0.984 482 K CB 0.545 33.090 32.500 0.074 0.000 0.836 482 K HN 0.692 nan 8.250 nan 0.000 0.490 483 A N 0.016 122.830 122.820 -0.010 0.000 2.604 483 A HA 0.642 4.965 4.320 0.006 0.000 0.295 483 A C -1.617 175.891 177.584 -0.127 0.000 1.067 483 A CA -0.766 51.225 52.037 -0.077 0.000 0.683 483 A CB 0.997 19.874 19.000 -0.206 0.000 1.281 483 A HN 0.098 nan 8.150 nan 0.000 0.407 484 I N 1.637 122.142 120.570 -0.108 0.000 2.468 484 I HA 0.522 4.695 4.170 0.006 0.000 0.285 484 I C 0.730 176.786 176.117 -0.103 0.000 1.039 484 I CA -0.444 60.782 61.300 -0.123 0.000 1.074 484 I CB 2.120 40.066 38.000 -0.089 0.000 1.228 484 I HN 0.820 nan 8.210 nan 0.000 0.436 485 G N 4.511 113.240 108.800 -0.119 0.000 2.528 485 G HA2 0.452 4.415 3.960 0.006 0.000 0.289 485 G HA3 0.452 4.415 3.960 0.006 0.000 0.289 485 G C -0.324 174.547 174.900 -0.047 0.000 1.192 485 G CA -0.405 44.654 45.100 -0.069 0.000 0.921 485 G HN 0.479 nan 8.290 nan 0.000 0.512 486 E N 0.267 120.454 120.200 -0.022 0.000 2.373 486 E HA 0.201 4.555 4.350 0.006 0.000 0.263 486 E C -2.207 174.380 176.600 -0.021 0.000 1.073 486 E CA -1.712 54.677 56.400 -0.018 0.000 0.894 486 E CB 0.401 30.098 29.700 -0.005 0.000 1.008 486 E HN 0.113 nan 8.360 nan 0.000 0.420 487 P HA -0.031 nan 4.420 nan 0.000 0.262 487 P C -0.096 177.189 177.300 -0.025 0.000 1.182 487 P CA 0.426 63.502 63.100 -0.041 0.000 0.761 487 P CB 0.259 31.932 31.700 -0.045 0.000 0.795 488 N N -0.705 117.981 118.700 -0.024 0.000 2.828 488 N HA -0.178 4.566 4.740 0.006 0.000 0.248 488 N C -0.282 175.235 175.510 0.011 0.000 1.044 488 N CA 0.981 54.027 53.050 -0.007 0.000 0.851 488 N CB -1.633 36.846 38.487 -0.013 0.000 1.136 488 N HN 0.457 nan 8.380 nan 0.000 0.572 489 N N 1.752 120.464 118.700 0.020 0.000 2.443 489 N HA 0.168 4.912 4.740 0.006 0.000 0.295 489 N C -0.149 175.396 175.510 0.057 0.000 1.076 489 N CA -0.211 52.858 53.050 0.031 0.000 0.919 489 N CB 0.786 39.289 38.487 0.026 0.000 1.176 489 N HN 0.017 nan 8.380 nan 0.000 0.487 490 E N 1.318 121.549 120.200 0.051 0.000 2.465 490 E HA 0.002 4.355 4.350 0.006 0.000 0.260 490 E C -0.405 176.256 176.600 0.102 0.000 0.980 490 E CA 0.420 56.857 56.400 0.062 0.000 0.927 490 E CB 0.915 30.640 29.700 0.041 0.000 0.934 490 E HN 0.361 nan 8.360 nan 0.000 0.459 491 L N 4.774 126.087 121.223 0.151 0.000 2.372 491 L HA 0.112 4.455 4.340 0.006 0.000 0.274 491 L C -0.835 176.219 176.870 0.306 0.000 0.988 491 L CA -0.836 54.111 54.840 0.179 0.000 0.833 491 L CB 0.648 42.812 42.059 0.175 0.000 1.236 491 L HN 0.584 nan 8.230 nan 0.000 0.410 492 Y N 3.322 123.734 120.300 0.187 0.000 3.721 492 Y HA -0.259 4.296 4.550 0.008 0.000 0.218 492 Y C 1.369 177.359 175.900 0.151 0.000 1.188 492 Y CA 1.130 59.344 58.100 0.189 0.000 1.607 492 Y CB -2.071 36.579 38.460 0.317 0.000 1.496 492 Y HN 0.912 nan 8.280 nan 0.000 0.626 493 G N -1.261 107.657 108.800 0.196 0.000 2.213 493 G HA2 -0.295 3.668 3.960 0.006 0.000 0.236 493 G HA3 -0.295 3.668 3.960 0.006 0.000 0.236 493 G C 0.137 174.995 174.900 -0.070 0.000 0.991 493 G CA -0.026 45.108 45.100 0.058 0.000 0.629 493 G HN 0.448 nan 8.290 nan 0.000 0.517 494 I N 2.106 122.584 120.570 -0.153 0.000 2.336 494 I HA 0.535 4.709 4.170 0.006 0.000 0.292 494 I C 1.212 177.168 176.117 -0.268 0.000 0.991 494 I CA -0.381 60.658 61.300 -0.434 0.000 1.227 494 I CB 1.527 38.880 38.000 -1.077 0.000 1.366 494 I HN 0.146 nan 8.210 nan 0.000 0.466 495 G N 5.372 114.054 108.800 -0.197 0.000 2.503 495 G HA2 0.507 4.471 3.960 0.006 0.000 0.257 495 G HA3 0.507 4.471 3.960 0.006 0.000 0.257 495 G C -0.227 174.675 174.900 0.002 0.000 1.214 495 G CA -0.342 44.720 45.100 -0.064 0.000 0.839 495 G HN 0.518 nan 8.290 nan 0.000 0.559 496 V N -0.093 119.865 119.914 0.075 0.000 2.994 496 V HA 0.586 4.709 4.120 0.006 0.000 0.318 496 V C 0.297 176.433 176.094 0.070 0.000 1.085 496 V CA -1.552 60.826 62.300 0.130 0.000 0.998 496 V CB 1.677 33.597 31.823 0.161 0.000 1.063 496 V HN 0.617 nan 8.190 nan 0.000 0.447 497 N N 0.616 119.356 118.700 0.068 0.000 2.317 497 N HA 0.214 4.957 4.740 0.006 0.000 0.245 497 N C -0.163 175.346 175.510 -0.001 0.000 1.294 497 N CA -0.343 52.727 53.050 0.033 0.000 0.924 497 N CB 0.372 38.880 38.487 0.034 0.000 1.186 497 N HN 0.905 nan 8.380 nan 0.000 0.495 498 K N 1.618 122.013 120.400 -0.008 0.000 2.402 498 K HA -0.013 4.311 4.320 0.006 0.000 0.285 498 K C -0.947 175.605 176.600 -0.079 0.000 1.054 498 K CA 0.062 56.334 56.287 -0.026 0.000 1.001 498 K CB -0.201 32.295 32.500 -0.007 0.000 0.946 498 K HN 0.499 nan 8.250 nan 0.000 0.473 502 G N 1.557 110.270 108.800 -0.144 0.000 2.378 502 G HA2 0.513 4.476 3.960 0.006 0.000 0.255 502 G HA3 0.513 4.476 3.960 0.006 0.000 0.255 502 G C -0.573 174.035 174.900 -0.486 0.000 1.270 502 G CA 0.041 44.897 45.100 -0.406 0.000 0.876 502 G HN 0.830 nan 8.290 nan 0.000 0.521 503 V N 3.481 123.003 119.914 -0.654 0.000 2.407 503 V HA 0.255 4.378 4.120 0.006 0.000 0.291 503 V C -0.052 175.787 176.094 -0.425 0.000 1.018 503 V CA -0.744 61.300 62.300 -0.427 0.000 0.842 503 V CB 1.634 33.261 31.823 -0.326 0.000 0.996 503 V HN 0.520 nan 8.190 nan 0.000 0.426 504 V N 5.159 124.928 119.914 -0.240 0.000 2.364 504 V HA 0.456 4.580 4.120 0.006 0.000 0.272 504 V C 0.756 176.895 176.094 0.075 0.000 1.036 504 V CA -0.146 62.153 62.300 -0.002 0.000 0.880 504 V CB 1.573 33.462 31.823 0.110 0.000 0.991 504 V HN 1.044 nan 8.190 nan 0.000 0.460 508 G N 0.663 109.534 108.800 0.119 0.000 2.422 508 G HA2 0.014 3.978 3.960 0.006 0.000 0.218 508 G HA3 0.014 3.978 3.960 0.006 0.000 0.218 508 G C 1.541 176.497 174.900 0.092 0.000 1.140 508 G CA 1.393 46.562 45.100 0.115 0.000 0.775 508 G HN 1.316 nan 8.290 nan 0.000 0.545 509 I N -2.311 118.325 120.570 0.111 0.000 3.810 509 I HA 0.280 4.454 4.170 0.006 0.000 0.322 509 I C 1.537 177.736 176.117 0.135 0.000 1.288 509 I CA -0.199 61.178 61.300 0.129 0.000 1.143 509 I CB -0.038 38.057 38.000 0.158 0.000 1.012 509 I HN -0.188 nan 8.210 nan 0.000 0.423 510 N N 2.790 121.516 118.700 0.044 0.000 2.120 510 N HA -0.070 4.674 4.740 0.006 0.000 0.188 510 N C -0.643 174.846 175.510 -0.034 0.000 1.024 510 N CA 1.515 54.570 53.050 0.008 0.000 0.852 510 N CB -1.329 37.154 38.487 -0.007 0.000 1.003 510 N HN 0.344 nan 8.380 nan 0.000 0.424 511 P HA -0.042 nan 4.420 nan 0.000 0.220 511 P C 1.415 178.693 177.300 -0.037 0.000 1.148 511 P CA 0.790 63.815 63.100 -0.126 0.000 0.803 511 P CB -0.010 31.587 31.700 -0.171 0.000 0.782 512 L N -1.716 119.540 121.223 0.054 0.000 2.217 512 L HA -0.096 4.248 4.340 0.006 0.000 0.211 512 L C 2.246 179.227 176.870 0.185 0.000 1.107 512 L CA 0.902 55.824 54.840 0.137 0.000 0.783 512 L CB -1.048 41.128 42.059 0.195 0.000 0.919 512 L HN -0.127 nan 8.230 nan 0.000 0.442 513 V N 0.065 120.035 119.914 0.094 0.000 2.332 513 V HA -0.295 3.828 4.120 0.006 0.000 0.248 513 V C 2.438 178.433 176.094 -0.165 0.000 1.055 513 V CA 1.573 63.752 62.300 -0.201 0.000 1.038 513 V CB -0.416 31.242 31.823 -0.275 0.000 0.651 513 V HN 0.281 nan 8.190 nan 0.000 0.450 514 L N -0.771 120.385 121.223 -0.112 0.000 2.191 514 L HA -0.119 4.225 4.340 0.006 0.000 0.212 514 L C 2.118 178.935 176.870 -0.090 0.000 1.103 514 L CA 1.675 56.448 54.840 -0.111 0.000 0.769 514 L CB -0.492 41.505 42.059 -0.103 0.000 0.908 514 L HN 0.248 nan 8.230 nan 0.000 0.438 515 L N -0.981 120.205 121.223 -0.060 0.000 2.027 515 L HA -0.231 4.112 4.340 0.006 0.000 0.206 515 L C 2.576 179.400 176.870 -0.077 0.000 1.074 515 L CA 1.457 56.263 54.840 -0.056 0.000 0.745 515 L CB -0.730 41.314 42.059 -0.025 0.000 0.898 515 L HN 0.227 nan 8.230 nan 0.000 0.433 516 K N 0.290 120.656 120.400 -0.055 0.000 2.044 516 K HA -0.221 4.103 4.320 0.006 0.000 0.210 516 K C 1.918 178.445 176.600 -0.121 0.000 1.049 516 K CA 1.550 57.788 56.287 -0.081 0.000 0.927 516 K CB 0.006 32.450 32.500 -0.093 0.000 0.713 516 K HN 0.240 nan 8.250 nan 0.000 0.443 517 E N 0.482 120.598 120.200 -0.140 0.000 2.338 517 E HA -0.092 4.262 4.350 0.006 0.000 0.197 517 E C 0.601 177.140 176.600 -0.103 0.000 1.007 517 E CA 0.581 56.900 56.400 -0.135 0.000 0.849 517 E CB -0.041 29.567 29.700 -0.154 0.000 0.774 517 E HN 0.358 nan 8.360 nan 0.000 0.506 518 N N 1.012 119.657 118.700 -0.093 0.000 2.380 518 N HA 0.026 4.770 4.740 0.006 0.000 0.255 518 N C -0.667 174.793 175.510 -0.083 0.000 1.158 518 N CA 0.026 53.032 53.050 -0.074 0.000 0.878 518 N CB 0.642 39.094 38.487 -0.060 0.000 1.138 518 N HN 0.117 nan 8.380 nan 0.000 0.509 519 E N 0.280 120.421 120.200 -0.099 0.000 2.586 519 E HA -0.179 4.175 4.350 0.006 0.000 0.259 519 E C -0.561 175.903 176.600 -0.227 0.000 1.107 519 E CA 0.480 56.811 56.400 -0.115 0.000 0.754 519 E CB -0.679 28.983 29.700 -0.063 0.000 1.335 519 E HN 0.325 nan 8.360 nan 0.000 0.411 520 I N 1.396 121.806 120.570 -0.268 0.000 2.307 520 I HA 0.194 4.368 4.170 0.006 0.000 0.287 520 I C -1.885 174.036 176.117 -0.326 0.000 1.054 520 I CA -2.557 58.453 61.300 -0.484 0.000 1.218 520 I CB -0.164 37.647 38.000 -0.316 0.000 1.398 520 I HN -0.166 nan 8.210 nan 0.000 0.475 521 P HA 0.226 nan 4.420 nan 0.000 0.270 521 P C -0.226 177.047 177.300 -0.044 0.000 1.242 521 P CA 0.123 63.148 63.100 -0.125 0.000 0.768 521 P CB 0.894 32.555 31.700 -0.065 0.000 0.820 522 I N 3.135 123.717 120.570 0.019 0.000 2.321 522 I HA 0.193 4.366 4.170 0.006 0.000 0.291 522 I C 0.990 177.129 176.117 0.038 0.000 0.998 522 I CA -0.534 60.793 61.300 0.044 0.000 1.227 522 I CB 1.297 39.347 38.000 0.083 0.000 1.368 522 I HN 0.316 nan 8.210 nan 0.000 0.466 523 E N 8.779 129.011 120.200 0.053 0.000 2.081 523 E HA 0.337 4.691 4.350 0.006 0.000 0.281 523 E C -1.239 175.383 176.600 0.036 0.000 0.986 523 E CA -0.672 55.759 56.400 0.053 0.000 0.796 523 E CB 0.963 30.718 29.700 0.092 0.000 1.085 523 E HN 0.577 nan 8.360 nan 0.000 0.398 524 L N 2.770 123.962 121.223 -0.053 0.000 2.318 524 L HA 0.599 4.942 4.340 0.006 0.000 0.277 524 L C -0.572 176.263 176.870 -0.059 0.000 1.008 524 L CA -0.992 53.788 54.840 -0.101 0.000 0.846 524 L CB 1.183 43.075 42.059 -0.279 0.000 1.220 524 L HN 0.208 nan 8.230 nan 0.000 0.423 525 K N 2.495 122.898 120.400 0.006 0.000 2.102 525 K HA 0.708 5.032 4.320 0.006 0.000 0.244 525 K C 0.372 176.932 176.600 -0.066 0.000 1.021 525 K CA -0.360 55.926 56.287 -0.002 0.000 0.913 525 K CB 1.367 33.898 32.500 0.052 0.000 1.062 525 K HN 0.810 nan 8.250 nan 0.000 0.485 529 E N 1.201 121.499 120.200 0.163 0.000 2.312 529 E HA 0.499 4.853 4.350 0.006 0.000 0.267 529 E C -0.882 175.787 176.600 0.115 0.000 0.894 529 E CA -1.172 55.297 56.400 0.115 0.000 0.773 529 E CB 3.272 33.022 29.700 0.083 0.000 1.241 529 E HN 0.173 nan 8.360 nan 0.000 0.432 530 V N 2.925 122.898 119.914 0.099 0.000 2.385 530 V HA 0.265 4.389 4.120 0.006 0.000 0.269 530 V C 0.115 176.266 176.094 0.095 0.000 1.043 530 V CA -0.384 61.975 62.300 0.098 0.000 0.906 530 V CB 0.583 32.457 31.823 0.085 0.000 0.995 530 V HN 0.454 nan 8.190 nan 0.000 0.467 531 V N 2.869 122.849 119.914 0.110 0.000 3.102 531 V HA 0.794 4.918 4.120 0.006 0.000 0.312 531 V C -0.417 175.761 176.094 0.139 0.000 1.135 531 V CA -1.463 60.900 62.300 0.104 0.000 1.022 531 V CB 2.127 34.001 31.823 0.085 0.000 1.056 531 V HN 0.731 nan 8.190 nan 0.000 0.436 532 R N 1.506 122.081 120.500 0.125 0.000 2.298 532 R HA 0.355 4.699 4.340 0.006 0.000 0.310 532 R C 0.403 176.828 176.300 0.207 0.000 1.068 532 R CA -0.612 55.587 56.100 0.165 0.000 0.957 532 R CB 0.004 30.371 30.300 0.112 0.000 1.003 532 R HN 0.821 nan 8.270 nan 0.000 0.454 533 F N 2.649 122.693 119.950 0.156 0.000 2.192 533 F HA -0.237 4.295 4.527 0.008 0.000 0.301 533 F C 1.647 177.511 175.800 0.106 0.000 1.079 533 F CA 2.191 60.296 58.000 0.174 0.000 1.303 533 F CB 0.026 39.252 39.000 0.376 0.000 1.024 533 F HN 0.614 nan 8.300 nan 0.000 0.494 534 S N -0.283 115.479 115.700 0.103 0.000 2.423 534 S HA -0.159 4.315 4.470 0.006 0.000 0.231 534 S C 1.337 175.874 174.600 -0.105 0.000 1.014 534 S CA 1.271 59.456 58.200 -0.026 0.000 0.965 534 S CB -0.330 62.901 63.200 0.052 0.000 0.785 534 S HN 0.428 nan 8.310 nan 0.000 0.495 535 D N 0.878 121.236 120.400 -0.070 0.000 2.355 535 D HA 0.144 4.788 4.640 0.006 0.000 0.218 535 D C 0.273 176.491 176.300 -0.137 0.000 1.004 535 D CA 0.243 54.197 54.000 -0.078 0.000 0.880 535 D CB -0.035 40.748 40.800 -0.027 0.000 0.911 535 D HN 0.344 nan 8.370 nan 0.000 0.528 536 L N 0.438 121.529 121.223 -0.220 0.000 2.399 536 L HA 0.280 4.624 4.340 0.006 0.000 0.266 536 L C 0.600 177.239 176.870 -0.385 0.000 1.114 536 L CA -0.706 53.956 54.840 -0.297 0.000 0.804 536 L CB 1.009 42.867 42.059 -0.335 0.000 1.146 536 L HN -0.294 nan 8.230 nan 0.000 0.451 537 K N 1.078 121.202 120.400 -0.460 0.000 2.156 537 K HA 0.307 4.630 4.320 0.006 0.000 0.271 537 K C -0.351 175.886 176.600 -0.605 0.000 0.995 537 K CA -0.351 55.644 56.287 -0.487 0.000 0.890 537 K CB 1.618 33.842 32.500 -0.460 0.000 1.073 537 K HN 0.526 nan 8.250 nan 0.000 0.454 538 S N 2.472 117.933 115.700 -0.398 0.000 2.592 538 S HA 0.067 4.540 4.470 0.006 0.000 0.271 538 S C 0.667 175.128 174.600 -0.231 0.000 1.326 538 S CA -0.549 57.464 58.200 -0.313 0.000 1.024 538 S CB 0.237 63.286 63.200 -0.251 0.000 0.921 538 S HN 0.641 nan 8.310 nan 0.000 0.527 539 Y N 2.134 122.366 120.300 -0.115 0.000 2.578 539 Y HA 0.394 4.947 4.550 0.005 0.000 0.297 539 Y C 0.396 176.307 175.900 0.019 0.000 1.176 539 Y CA -0.114 58.002 58.100 0.026 0.000 1.315 539 Y CB -0.258 38.295 38.460 0.155 0.000 1.031 539 Y HN 0.344 nan 8.280 nan 0.000 0.524 540 K N 0.000 120.159 120.400 -0.402 0.000 2.780 540 K HA 0.000 4.324 4.320 0.006 0.000 0.191 540 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 540 K CB 0.000 32.261 32.500 -0.399 0.000 1.064 540 K HN 0.000 nan 8.250 nan 0.000 0.543