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 2nrx_1_B DATA FIRST_RESID 342 DATA SEQUENCE LRKEALEELM KLLNMKDFPY RIEGIDISHL QGKYTVASLV VFEDGFPKKG DATA SEQUENCE DYRRYKIEQD HPDDYESIRT VVKRRYSKHP LPNLLFVDGG IGQVNAAIEA DATA SEQUENCE LKEIGKDCPV VGLAXXEETV VFENREIHLP HDHPVLRLLV QIRDETHRFA DATA SEQUENCE VSYHRXXXXX XSLRSVLDNV PGIGPIRKKK LIEHFGSLEN IRSASLEEIA DATA SEQUENCE RVIGSTEIAR RVLDIL 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 342 L HA 0.000 nan 4.340 nan 0.000 0.249 342 L C 0.000 176.741 176.870 -0.215 0.000 1.165 342 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 342 L CB 0.000 41.844 42.059 -0.358 0.000 0.961 343 R N 1.751 122.167 120.500 -0.140 0.000 2.401 343 R HA 0.112 4.452 4.340 0.000 0.000 0.299 343 R C 1.036 177.330 176.300 -0.009 0.000 1.064 343 R CA -0.317 55.744 56.100 -0.066 0.000 1.000 343 R CB 1.256 31.524 30.300 -0.053 0.000 0.973 343 R HN 0.510 nan 8.270 nan 0.000 0.438 344 K N 3.098 123.525 120.400 0.046 0.000 2.044 344 K HA -0.270 4.050 4.320 0.000 0.000 0.210 344 K C 1.031 177.708 176.600 0.127 0.000 1.049 344 K CA 1.820 58.190 56.287 0.138 0.000 0.927 344 K CB 0.168 32.721 32.500 0.089 0.000 0.713 344 K HN 0.575 nan 8.250 nan 0.000 0.443 345 E N -0.230 120.003 120.200 0.055 0.000 2.058 345 E HA -0.231 4.119 4.350 0.000 0.000 0.194 345 E C 2.026 178.638 176.600 0.021 0.000 0.997 345 E CA 1.270 57.691 56.400 0.035 0.000 0.801 345 E CB -0.196 29.506 29.700 0.004 0.000 0.746 345 E HN 0.501 nan 8.360 nan 0.000 0.450 346 A N 1.025 123.840 122.820 -0.010 0.000 1.933 346 A HA -0.142 4.178 4.320 0.000 0.000 0.218 346 A C 2.199 179.752 177.584 -0.052 0.000 1.175 346 A CA 0.972 52.986 52.037 -0.038 0.000 0.628 346 A CB -0.556 18.404 19.000 -0.066 0.000 0.814 346 A HN 0.121 nan 8.150 nan 0.000 0.444 347 L N -0.707 120.488 121.223 -0.047 0.000 2.046 347 L HA -0.204 4.136 4.340 0.000 0.000 0.208 347 L C 2.560 179.385 176.870 -0.075 0.000 1.077 347 L CA 1.636 56.396 54.840 -0.133 0.000 0.747 347 L CB -0.536 41.421 42.059 -0.170 0.000 0.896 347 L HN 0.456 nan 8.230 nan 0.000 0.432 348 E N -0.206 120.064 120.200 0.117 0.000 2.110 348 E HA -0.226 4.124 4.350 0.000 0.000 0.193 348 E C 2.097 178.719 176.600 0.037 0.000 0.988 348 E CA 1.053 57.538 56.400 0.142 0.000 0.804 348 E CB -0.014 29.788 29.700 0.170 0.000 0.745 348 E HN 0.501 nan 8.360 nan 0.000 0.458 349 E N 0.485 120.693 120.200 0.012 0.000 2.072 349 E HA -0.173 4.178 4.350 0.000 0.000 0.191 349 E C 2.161 178.744 176.600 -0.027 0.000 0.985 349 E CA 0.448 56.850 56.400 0.005 0.000 0.801 349 E CB -0.042 29.667 29.700 0.015 0.000 0.750 349 E HN 0.102 nan 8.360 nan 0.000 0.452 350 L N 1.242 122.423 121.223 -0.070 0.000 2.012 350 L HA -0.210 4.130 4.340 0.000 0.000 0.210 350 L C 2.361 179.131 176.870 -0.167 0.000 1.073 350 L CA 1.779 56.537 54.840 -0.136 0.000 0.748 350 L CB -0.469 41.484 42.059 -0.177 0.000 0.891 350 L HN 0.160 nan 8.230 nan 0.000 0.431 351 M N -0.943 118.571 119.600 -0.144 0.000 2.108 351 M HA -0.286 4.194 4.480 0.000 0.000 0.261 351 M C 2.171 178.422 176.300 -0.081 0.000 1.066 351 M CA 1.976 57.203 55.300 -0.120 0.000 1.107 351 M CB -0.178 32.382 32.600 -0.066 0.000 1.356 351 M HN 0.245 nan 8.290 nan 0.000 0.406 352 K N 0.123 120.495 120.400 -0.047 0.000 2.057 352 K HA -0.153 4.167 4.320 0.000 0.000 0.206 352 K C 1.950 178.516 176.600 -0.056 0.000 1.050 352 K CA 1.331 57.601 56.287 -0.029 0.000 0.935 352 K CB -0.377 32.122 32.500 -0.001 0.000 0.715 352 K HN 0.322 nan 8.250 nan 0.000 0.439 353 L N 1.171 122.340 121.223 -0.091 0.000 2.083 353 L HA -0.118 4.222 4.340 0.000 0.000 0.209 353 L C 1.716 178.463 176.870 -0.204 0.000 1.083 353 L CA 1.396 56.161 54.840 -0.124 0.000 0.752 353 L CB -0.009 41.959 42.059 -0.153 0.000 0.899 353 L HN 0.114 nan 8.230 nan 0.000 0.433 354 L N -0.817 120.206 121.223 -0.335 0.000 2.592 354 L HA 0.094 4.434 4.340 0.000 0.000 0.227 354 L C 0.560 177.344 176.870 -0.143 0.000 1.127 354 L CA -0.051 54.415 54.840 -0.624 0.000 0.884 354 L CB -0.476 41.024 42.059 -0.933 0.000 1.065 354 L HN 0.326 nan 8.230 nan 0.000 0.457 355 N N 1.122 119.795 118.700 -0.044 0.000 2.721 355 N HA -0.187 4.553 4.740 0.000 0.000 0.249 355 N C 0.033 175.570 175.510 0.044 0.000 1.072 355 N CA 0.859 53.929 53.050 0.034 0.000 0.710 355 N CB -0.649 37.893 38.487 0.092 0.000 0.993 355 N HN 0.414 nan 8.380 nan 0.000 0.547 356 M N 0.425 120.025 119.600 0.000 0.000 2.217 356 M HA 0.045 4.525 4.480 0.000 0.000 0.354 356 M C 1.662 177.979 176.300 0.027 0.000 1.225 356 M CA 0.346 55.654 55.300 0.013 0.000 1.137 356 M CB 0.835 33.414 32.600 -0.035 0.000 1.576 356 M HN -0.036 nan 8.290 nan 0.000 0.461 357 K N 0.783 121.206 120.400 0.038 0.000 2.167 357 K HA -0.006 4.314 4.320 0.000 0.000 0.203 357 K C -0.235 176.399 176.600 0.056 0.000 1.052 357 K CA 0.753 57.065 56.287 0.041 0.000 0.956 357 K CB 0.242 32.764 32.500 0.036 0.000 0.735 357 K HN 0.617 nan 8.250 nan 0.000 0.451 358 D N -0.253 120.182 120.400 0.060 0.000 2.198 358 D HA 0.110 4.750 4.640 0.000 0.000 0.247 358 D C -0.832 175.541 176.300 0.122 0.000 1.010 358 D CA -0.620 53.437 54.000 0.095 0.000 0.880 358 D CB 0.933 41.782 40.800 0.082 0.000 1.209 358 D HN -0.150 nan 8.370 nan 0.000 0.451 359 F N 3.048 123.019 119.950 0.035 0.000 2.529 359 F HA 0.198 4.725 4.527 0.000 0.000 0.365 359 F C -1.650 174.197 175.800 0.078 0.000 1.102 359 F CA -1.631 56.399 58.000 0.049 0.000 1.271 359 F CB 0.809 39.849 39.000 0.065 0.000 1.120 359 F HN 0.067 nan 8.300 nan 0.000 0.579 360 P HA -0.010 nan 4.420 nan 0.000 0.237 360 P C -0.108 176.999 177.300 -0.322 0.000 1.788 360 P CA 0.364 63.207 63.100 -0.428 0.000 1.061 360 P CB -0.444 30.987 31.700 -0.448 0.000 1.967 361 Y N 2.744 123.047 120.300 0.005 0.000 2.220 361 Y HA -0.017 4.534 4.550 0.001 0.000 0.291 361 Y C 1.165 177.152 175.900 0.144 0.000 1.129 361 Y CA 1.092 59.339 58.100 0.245 0.000 1.161 361 Y CB 0.372 39.027 38.460 0.325 0.000 0.997 361 Y HN 0.023 nan 8.280 nan 0.000 0.522 362 R N 1.241 121.846 120.500 0.175 0.000 2.343 362 R HA 0.489 4.829 4.340 0.000 0.000 0.320 362 R C -1.837 174.511 176.300 0.080 0.000 0.956 362 R CA -0.385 55.778 56.100 0.105 0.000 0.836 362 R CB 0.522 30.935 30.300 0.190 0.000 1.151 362 R HN 0.194 nan 8.270 nan 0.000 0.450 363 I N 3.370 123.990 120.570 0.083 0.000 2.465 363 I HA 0.311 4.481 4.170 0.000 0.000 0.291 363 I C -0.359 175.855 176.117 0.161 0.000 1.014 363 I CA -0.705 60.647 61.300 0.087 0.000 1.093 363 I CB 2.214 40.218 38.000 0.008 0.000 1.267 363 I HN 0.522 nan 8.210 nan 0.000 0.431 364 E N 3.772 124.066 120.200 0.157 0.000 2.195 364 E HA 0.650 5.000 4.350 0.000 0.000 0.271 364 E C -0.347 176.386 176.600 0.222 0.000 0.923 364 E CA -0.760 55.742 56.400 0.170 0.000 0.790 364 E CB 2.464 32.273 29.700 0.181 0.000 1.155 364 E HN 0.756 nan 8.360 nan 0.000 0.402 365 G N 2.196 111.126 108.800 0.216 0.000 2.530 365 G HA2 0.611 4.571 3.960 0.000 0.000 0.316 365 G HA3 0.611 4.571 3.960 0.000 0.000 0.316 365 G C -0.780 174.277 174.900 0.262 0.000 1.298 365 G CA -0.485 44.830 45.100 0.357 0.000 0.948 365 G HN 0.381 nan 8.290 nan 0.000 0.486 366 I N 1.290 122.015 120.570 0.258 0.000 2.433 366 I HA 0.307 4.477 4.170 0.000 0.000 0.292 366 I C -0.996 175.223 176.117 0.170 0.000 1.001 366 I CA -0.653 60.749 61.300 0.171 0.000 1.119 366 I CB 2.421 40.483 38.000 0.104 0.000 1.289 366 I HN 0.502 nan 8.210 nan 0.000 0.438 367 D N 6.717 127.217 120.400 0.166 0.000 2.375 367 D HA 0.460 5.100 4.640 0.000 0.000 0.247 367 D C -1.066 175.298 176.300 0.107 0.000 1.061 367 D CA -0.412 53.677 54.000 0.150 0.000 0.834 367 D CB 1.296 42.201 40.800 0.176 0.000 1.247 367 D HN 0.144 nan 8.370 nan 0.000 0.489 368 I N 3.129 123.756 120.570 0.097 0.000 2.339 368 I HA 0.357 4.527 4.170 0.000 0.000 0.290 368 I C -0.183 175.990 176.117 0.094 0.000 0.994 368 I CA -0.527 60.824 61.300 0.086 0.000 1.191 368 I CB 0.592 38.639 38.000 0.078 0.000 1.343 368 I HN 0.363 nan 8.210 nan 0.000 0.458 369 S N 4.545 120.301 115.700 0.094 0.000 2.599 369 S HA 0.595 5.065 4.470 0.000 0.000 0.287 369 S C -1.038 173.647 174.600 0.141 0.000 1.105 369 S CA -0.579 57.690 58.200 0.115 0.000 0.899 369 S CB 2.453 65.734 63.200 0.135 0.000 1.100 369 S HN 0.669 nan 8.310 nan 0.000 0.482 370 H N 0.309 119.391 119.070 0.020 0.000 2.622 370 H HA 0.684 5.240 4.556 -0.000 0.000 0.363 370 H C -1.701 173.601 175.328 -0.043 0.000 1.151 370 H CA -0.629 55.411 56.048 -0.013 0.000 1.184 370 H CB 0.699 30.455 29.762 -0.010 0.000 1.643 370 H HN 0.275 nan 8.280 nan 0.000 0.531 371 L N 4.122 124.919 121.223 -0.710 0.000 2.294 371 L HA 0.291 4.631 4.340 0.000 0.000 0.283 371 L C 0.024 176.513 176.870 -0.635 0.000 1.015 371 L CA -0.349 54.165 54.840 -0.543 0.000 0.831 371 L CB 1.355 43.066 42.059 -0.580 0.000 1.217 371 L HN 0.685 nan 8.230 nan 0.000 0.420 372 Q N 2.145 121.830 119.800 -0.193 0.000 2.348 372 Q HA 0.179 4.519 4.340 0.000 0.000 0.331 372 Q C 1.273 177.201 176.000 -0.120 0.000 1.099 372 Q CA 1.157 56.944 55.803 -0.027 0.000 1.021 372 Q CB 0.208 28.967 28.738 0.035 0.000 1.166 372 Q HN 0.958 nan 8.270 nan 0.000 0.393 373 G N 2.071 110.807 108.800 -0.107 0.000 2.212 373 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 373 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 373 G C 0.371 175.206 174.900 -0.109 0.000 1.002 373 G CA 1.261 46.287 45.100 -0.123 0.000 0.729 373 G HN 0.631 nan 8.290 nan 0.000 0.517 374 K N -1.868 118.424 120.400 -0.181 0.000 2.804 374 K HA 0.507 4.827 4.320 0.000 0.000 0.248 374 K C 0.217 176.810 176.600 -0.012 0.000 1.516 374 K CA 0.511 56.711 56.287 -0.146 0.000 0.881 374 K CB 0.793 33.057 32.500 -0.393 0.000 1.964 374 K HN 0.626 nan 8.250 nan 0.000 0.358 375 Y N -0.911 119.265 120.300 -0.206 0.000 2.677 375 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 375 Y C -0.702 175.050 175.900 -0.246 0.000 1.196 375 Y CA -1.481 56.544 58.100 -0.125 0.000 1.059 375 Y CB 0.955 39.379 38.460 -0.059 0.000 1.315 375 Y HN 0.074 nan 8.280 nan 0.000 0.455 376 T N 0.208 114.889 114.554 0.211 0.000 2.882 376 T HA 0.582 4.932 4.350 0.000 0.000 0.287 376 T C -1.117 173.706 174.700 0.205 0.000 0.992 376 T CA -0.511 61.717 62.100 0.214 0.000 1.076 376 T CB 1.248 70.326 68.868 0.350 0.000 0.961 376 T HN 1.178 nan 8.240 nan 0.000 0.490 377 V N 3.541 123.505 119.914 0.083 0.000 2.384 377 V HA 0.795 4.915 4.120 0.000 0.000 0.287 377 V C -0.013 176.056 176.094 -0.041 0.000 1.020 377 V CA -0.523 61.752 62.300 -0.042 0.000 0.850 377 V CB 0.564 32.158 31.823 -0.381 0.000 0.987 377 V HN 1.337 nan 8.190 nan 0.000 0.436 378 A N 5.003 127.830 122.820 0.012 0.000 2.305 378 A HA 0.850 5.170 4.320 0.000 0.000 0.322 378 A C 0.022 177.640 177.584 0.055 0.000 1.187 378 A CA -0.408 51.671 52.037 0.070 0.000 0.825 378 A CB 1.213 20.295 19.000 0.138 0.000 1.164 378 A HN 0.932 nan 8.150 nan 0.000 0.498 379 S N 0.907 116.646 115.700 0.065 0.000 2.473 379 S HA 0.579 5.049 4.470 0.000 0.000 0.307 379 S C -0.941 173.805 174.600 0.243 0.000 1.094 379 S CA -0.336 57.916 58.200 0.086 0.000 1.070 379 S CB 1.125 64.256 63.200 -0.116 0.000 1.019 379 S HN 0.676 nan 8.310 nan 0.000 0.480 380 L N 5.216 126.628 121.223 0.315 0.000 2.319 380 L HA 0.708 5.048 4.340 0.000 0.000 0.281 380 L C -0.559 176.200 176.870 -0.185 0.000 1.005 380 L CA -0.562 54.363 54.840 0.141 0.000 0.828 380 L CB 1.159 43.339 42.059 0.200 0.000 1.227 380 L HN 0.532 nan 8.230 nan 0.000 0.415 381 V N 3.049 122.746 119.914 -0.360 0.000 2.850 381 V HA 0.820 4.940 4.120 0.000 0.000 0.315 381 V C -0.690 175.081 176.094 -0.537 0.000 1.064 381 V CA -0.628 61.037 62.300 -1.059 0.000 0.979 381 V CB 1.909 33.229 31.823 -0.838 0.000 1.039 381 V HN 0.439 nan 8.190 nan 0.000 0.452 382 V N 2.891 122.470 119.914 -0.559 0.000 2.638 382 V HA 0.554 4.674 4.120 0.000 0.000 0.306 382 V C -0.956 175.045 176.094 -0.155 0.000 1.052 382 V CA -0.209 62.018 62.300 -0.121 0.000 0.885 382 V CB 1.582 33.406 31.823 0.001 0.000 0.999 382 V HN 0.813 nan 8.190 nan 0.000 0.424 383 F N 2.499 122.442 119.950 -0.011 0.000 2.458 383 F HA 0.630 5.157 4.527 -0.000 0.000 0.336 383 F C 0.298 176.061 175.800 -0.062 0.000 1.114 383 F CA -0.324 57.663 58.000 -0.022 0.000 0.987 383 F CB 1.780 40.730 39.000 -0.082 0.000 1.130 383 F HN 0.468 nan 8.300 nan 0.000 0.458 384 E N 1.909 122.154 120.200 0.075 0.000 2.256 384 E HA 0.210 4.560 4.350 0.000 0.000 0.268 384 E C -0.963 175.500 176.600 -0.230 0.000 0.877 384 E CA -0.480 55.830 56.400 -0.150 0.000 0.757 384 E CB 1.283 30.942 29.700 -0.068 0.000 1.183 384 E HN 0.646 nan 8.360 nan 0.000 0.418 385 D N 3.244 123.252 120.400 -0.654 0.000 2.837 385 D HA -0.208 4.432 4.640 0.000 0.000 0.230 385 D C 0.597 176.930 176.300 0.055 0.000 1.152 385 D CA 2.173 55.996 54.000 -0.294 0.000 0.736 385 D CB -1.183 39.579 40.800 -0.063 0.000 1.084 385 D HN 0.929 nan 8.370 nan 0.000 0.429 386 G N -2.031 106.760 108.800 -0.014 0.000 2.179 386 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 386 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 386 G C 0.248 175.011 174.900 -0.227 0.000 0.977 386 G CA 0.324 45.346 45.100 -0.131 0.000 0.641 386 G HN 0.467 nan 8.290 nan 0.000 0.533 387 F N 0.447 120.510 119.950 0.189 0.000 2.577 387 F HA 0.610 5.137 4.527 -0.000 0.000 0.318 387 F C -2.151 173.650 175.800 0.002 0.000 1.065 387 F CA -2.585 55.510 58.000 0.158 0.000 0.929 387 F CB 1.904 40.931 39.000 0.045 0.000 1.237 387 F HN -0.230 nan 8.300 nan 0.000 0.468 388 P HA -0.025 nan 4.420 nan 0.000 0.264 388 P C -1.030 176.216 177.300 -0.091 0.000 1.183 388 P CA -0.005 62.919 63.100 -0.294 0.000 0.763 388 P CB 0.435 31.985 31.700 -0.250 0.000 0.807 389 K N 3.615 123.989 120.400 -0.043 0.000 2.423 389 K HA 0.137 4.457 4.320 0.000 0.000 0.234 389 K C 0.874 177.410 176.600 -0.106 0.000 1.051 389 K CA -0.448 55.817 56.287 -0.037 0.000 1.021 389 K CB 0.264 32.779 32.500 0.025 0.000 1.474 389 K HN 0.192 nan 8.250 nan 0.000 0.474 390 K N 1.072 121.255 120.400 -0.362 0.000 2.211 390 K HA -0.077 4.243 4.320 0.000 0.000 0.203 390 K C 1.662 178.032 176.600 -0.383 0.000 1.050 390 K CA 1.056 56.876 56.287 -0.779 0.000 0.945 390 K CB 0.142 32.192 32.500 -0.751 0.000 0.732 390 K HN 0.702 nan 8.250 nan 0.000 0.451 391 G N 1.742 110.436 108.800 -0.177 0.000 2.462 391 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 391 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 391 G C 0.850 175.745 174.900 -0.009 0.000 1.121 391 G CA 0.780 45.834 45.100 -0.077 0.000 0.758 391 G HN 0.230 nan 8.290 nan 0.000 0.559 392 D N -1.288 119.135 120.400 0.038 0.000 2.349 392 D HA 0.147 4.787 4.640 0.000 0.000 0.214 392 D C 0.001 176.371 176.300 0.116 0.000 1.063 392 D CA -0.447 53.602 54.000 0.081 0.000 0.847 392 D CB 0.082 40.933 40.800 0.085 0.000 0.933 392 D HN 0.179 nan 8.370 nan 0.000 0.513 393 Y N 1.374 121.555 120.300 -0.198 0.000 2.578 393 Y HA 0.241 4.791 4.550 -0.000 0.000 0.339 393 Y C 1.239 177.070 175.900 -0.115 0.000 1.231 393 Y CA 0.017 57.944 58.100 -0.288 0.000 1.461 393 Y CB 0.426 38.458 38.460 -0.713 0.000 1.323 393 Y HN -0.306 nan 8.280 nan 0.000 0.590 394 R N 2.113 122.678 120.500 0.108 0.000 2.774 394 R HA 0.515 4.855 4.340 0.000 0.000 0.272 394 R C -0.691 175.642 176.300 0.056 0.000 1.000 394 R CA -1.110 54.991 56.100 0.002 0.000 0.906 394 R CB 2.319 32.474 30.300 -0.241 0.000 1.227 394 R HN 0.685 nan 8.270 nan 0.000 0.468 395 R N 1.133 121.537 120.500 -0.160 0.000 2.720 395 R HA 0.534 4.874 4.340 0.000 0.000 0.272 395 R C -0.754 175.207 176.300 -0.564 0.000 0.991 395 R CA -0.754 55.209 56.100 -0.229 0.000 1.010 395 R CB 1.338 31.518 30.300 -0.201 0.000 1.141 395 R HN 0.475 nan 8.270 nan 0.000 0.494 396 Y N 0.349 120.609 120.300 -0.066 0.000 2.425 396 Y HA 0.384 4.934 4.550 -0.000 0.000 0.344 396 Y C -0.167 175.682 175.900 -0.085 0.000 0.969 396 Y CA -0.849 57.212 58.100 -0.064 0.000 1.052 396 Y CB 2.212 40.645 38.460 -0.045 0.000 1.215 396 Y HN 0.211 nan 8.280 nan 0.000 0.451 397 K N 4.093 124.507 120.400 0.023 0.000 2.345 397 K HA 0.613 4.933 4.320 0.000 0.000 0.255 397 K C -1.505 175.102 176.600 0.011 0.000 0.934 397 K CA -0.791 55.469 56.287 -0.045 0.000 0.801 397 K CB 2.094 34.405 32.500 -0.315 0.000 1.137 397 K HN 0.414 nan 8.250 nan 0.000 0.424 398 I N 2.433 123.056 120.570 0.088 0.000 2.382 398 I HA 0.168 4.338 4.170 0.000 0.000 0.285 398 I C 0.183 176.387 176.117 0.145 0.000 1.007 398 I CA -0.579 60.780 61.300 0.099 0.000 1.142 398 I CB 1.266 39.332 38.000 0.110 0.000 1.289 398 I HN 0.719 nan 8.210 nan 0.000 0.453 399 E N 8.208 128.467 120.200 0.100 0.000 2.299 399 E HA 0.247 4.597 4.350 0.000 0.000 0.272 399 E C -0.739 175.932 176.600 0.117 0.000 1.043 399 E CA 0.050 56.523 56.400 0.123 0.000 0.895 399 E CB 0.645 30.385 29.700 0.067 0.000 1.011 399 E HN 0.699 nan 8.360 nan 0.000 0.432 400 Q N 3.211 123.096 119.800 0.142 0.000 2.776 400 Q HA 0.092 4.432 4.340 0.000 0.000 0.248 400 Q C -1.058 175.017 176.000 0.124 0.000 0.990 400 Q CA -0.786 55.087 55.803 0.116 0.000 0.953 400 Q CB 0.379 29.191 28.738 0.124 0.000 1.801 400 Q HN 0.273 nan 8.270 nan 0.000 0.448 401 D N 0.562 120.944 120.400 -0.030 0.000 2.144 401 D HA -0.017 4.623 4.640 0.000 0.000 0.200 401 D C -0.056 176.080 176.300 -0.274 0.000 0.978 401 D CA 1.555 55.401 54.000 -0.258 0.000 0.833 401 D CB 0.215 40.703 40.800 -0.521 0.000 0.961 401 D HN 0.409 nan 8.370 nan 0.000 0.470 402 H N -0.882 118.223 119.070 0.058 0.000 2.690 402 H HA 0.314 4.870 4.556 0.000 0.000 0.368 402 H C -2.253 172.712 175.328 -0.605 0.000 1.150 402 H CA -1.931 53.943 56.048 -0.290 0.000 1.174 402 H CB 1.715 31.393 29.762 -0.140 0.000 1.684 402 H HN -0.106 nan 8.280 nan 0.000 0.538 403 P HA 0.037 nan 4.420 nan 0.000 0.271 403 P C -0.224 176.945 177.300 -0.219 0.000 1.216 403 P CA 0.104 62.899 63.100 -0.508 0.000 0.776 403 P CB 1.082 32.562 31.700 -0.368 0.000 0.881 404 D N 1.785 122.101 120.400 -0.140 0.000 2.472 404 D HA 0.089 4.729 4.640 0.000 0.000 0.248 404 D C 0.100 176.345 176.300 -0.092 0.000 1.271 404 D CA -0.226 53.701 54.000 -0.122 0.000 0.888 404 D CB 0.113 40.878 40.800 -0.058 0.000 1.337 404 D HN -0.009 nan 8.370 nan 0.000 0.526 405 D N 0.875 121.183 120.400 -0.154 0.000 2.178 405 D HA -0.163 4.477 4.640 0.000 0.000 0.201 405 D C 1.379 177.734 176.300 0.091 0.000 0.980 405 D CA 1.082 55.053 54.000 -0.048 0.000 0.842 405 D CB 0.134 40.897 40.800 -0.061 0.000 0.948 405 D HN 0.482 nan 8.370 nan 0.000 0.472 406 Y N 0.839 121.134 120.300 -0.009 0.000 2.184 406 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 406 Y C 2.480 178.376 175.900 -0.007 0.000 1.129 406 Y CA 0.465 58.558 58.100 -0.011 0.000 1.144 406 Y CB -0.971 37.480 38.460 -0.016 0.000 0.995 406 Y HN -0.064 nan 8.280 nan 0.000 0.513 407 E N 0.229 120.516 120.200 0.145 0.000 2.118 407 E HA -0.138 4.213 4.350 0.000 0.000 0.195 407 E C 2.353 178.991 176.600 0.064 0.000 0.992 407 E CA 1.569 58.018 56.400 0.081 0.000 0.804 407 E CB -0.232 29.500 29.700 0.052 0.000 0.741 407 E HN 0.262 nan 8.360 nan 0.000 0.458 408 S N 0.049 115.787 115.700 0.063 0.000 2.356 408 S HA -0.126 4.345 4.470 0.000 0.000 0.223 408 S C 1.888 176.517 174.600 0.050 0.000 1.032 408 S CA 1.002 59.238 58.200 0.059 0.000 1.005 408 S CB -0.220 63.021 63.200 0.068 0.000 0.867 408 S HN 0.258 nan 8.310 nan 0.000 0.449 409 I N 1.671 122.281 120.570 0.066 0.000 2.163 409 I HA -0.191 3.979 4.170 0.000 0.000 0.243 409 I C 2.673 178.804 176.117 0.024 0.000 1.085 409 I CA 1.339 62.667 61.300 0.047 0.000 1.347 409 I CB -0.902 37.137 38.000 0.064 0.000 1.044 409 I HN 0.334 nan 8.210 nan 0.000 0.408 410 R N 0.576 121.097 120.500 0.035 0.000 2.083 410 R HA -0.190 4.150 4.340 0.000 0.000 0.237 410 R C 2.266 178.570 176.300 0.006 0.000 1.137 410 R CA 2.412 58.525 56.100 0.021 0.000 0.951 410 R CB -0.336 29.981 30.300 0.029 0.000 0.851 410 R HN 0.246 nan 8.270 nan 0.000 0.434 411 T N 0.528 115.086 114.554 0.006 0.000 2.684 411 T HA -0.111 4.239 4.350 0.000 0.000 0.267 411 T C 1.852 176.512 174.700 -0.066 0.000 1.036 411 T CA 1.618 63.712 62.100 -0.011 0.000 1.148 411 T CB -0.179 68.695 68.868 0.011 0.000 0.863 411 T HN 0.079 nan 8.240 nan 0.000 0.436 412 V N 1.124 120.978 119.914 -0.099 0.000 2.295 412 V HA -0.144 3.976 4.120 0.000 0.000 0.246 412 V C 2.665 178.563 176.094 -0.327 0.000 1.049 412 V CA 1.266 63.403 62.300 -0.273 0.000 1.024 412 V CB -0.762 30.936 31.823 -0.210 0.000 0.648 412 V HN 0.301 nan 8.190 nan 0.000 0.447 413 V N -0.040 119.801 119.914 -0.122 0.000 2.255 413 V HA -0.323 3.797 4.120 0.000 0.000 0.247 413 V C 2.463 178.575 176.094 0.030 0.000 1.051 413 V CA 2.292 64.609 62.300 0.027 0.000 1.018 413 V CB -0.739 31.149 31.823 0.110 0.000 0.641 413 V HN 0.545 nan 8.190 nan 0.000 0.445 414 K N -0.296 120.104 120.400 -0.001 0.000 2.097 414 K HA -0.219 4.101 4.320 0.000 0.000 0.206 414 K C 2.342 178.922 176.600 -0.033 0.000 1.049 414 K CA 1.531 57.824 56.287 0.011 0.000 0.933 414 K CB -0.249 32.257 32.500 0.010 0.000 0.717 414 K HN 0.234 nan 8.250 nan 0.000 0.442 415 R N 1.889 122.326 120.500 -0.106 0.000 2.073 415 R HA -0.104 4.236 4.340 0.000 0.000 0.234 415 R C 2.131 178.340 176.300 -0.152 0.000 1.134 415 R CA 1.732 57.767 56.100 -0.108 0.000 0.952 415 R CB -0.349 29.878 30.300 -0.120 0.000 0.850 415 R HN 0.083 nan 8.270 nan 0.000 0.433 416 R N -1.210 119.039 120.500 -0.419 0.000 2.062 416 R HA -0.109 4.231 4.340 0.000 0.000 0.229 416 R C 1.461 177.577 176.300 -0.308 0.000 1.128 416 R CA 1.566 57.385 56.100 -0.468 0.000 0.960 416 R CB -0.336 29.359 30.300 -1.008 0.000 0.855 416 R HN 0.328 nan 8.270 nan 0.000 0.432 417 Y N 0.674 120.992 120.300 0.030 0.000 2.529 417 Y HA 0.045 4.595 4.550 -0.000 0.000 0.290 417 Y C 2.316 178.249 175.900 0.054 0.000 1.177 417 Y CA 0.668 58.806 58.100 0.063 0.000 1.305 417 Y CB 0.044 38.522 38.460 0.030 0.000 1.047 417 Y HN 0.222 nan 8.280 nan 0.000 0.522 418 S N -0.554 115.211 115.700 0.109 0.000 2.489 418 S HA -0.112 4.358 4.470 0.000 0.000 0.228 418 S C 1.785 176.419 174.600 0.056 0.000 0.995 418 S CA 1.008 59.252 58.200 0.073 0.000 0.934 418 S CB 0.017 63.243 63.200 0.043 0.000 0.771 418 S HN 0.523 nan 8.310 nan 0.000 0.522 419 K N -0.132 120.305 120.400 0.061 0.000 2.367 419 K HA 0.190 4.510 4.320 0.000 0.000 0.198 419 K C 0.152 176.692 176.600 -0.100 0.000 1.132 419 K CA -0.073 56.195 56.287 -0.031 0.000 0.941 419 K CB 0.326 32.800 32.500 -0.044 0.000 1.052 419 K HN 0.403 nan 8.250 nan 0.000 0.507 420 H N 1.398 120.517 119.070 0.082 0.000 2.573 420 H HA 0.303 4.859 4.556 0.000 0.000 0.351 420 H C -2.395 173.070 175.328 0.229 0.000 1.163 420 H CA -2.078 54.049 56.048 0.132 0.000 1.205 420 H CB 1.667 31.493 29.762 0.107 0.000 1.605 420 H HN 0.175 nan 8.280 nan 0.000 0.525 421 P HA 0.096 nan 4.420 nan 0.000 0.274 421 P C 0.048 177.518 177.300 0.284 0.000 1.237 421 P CA -0.384 62.860 63.100 0.240 0.000 0.793 421 P CB 1.182 32.980 31.700 0.162 0.000 0.977 422 L N 2.845 124.121 121.223 0.088 0.000 2.461 422 L HA 0.207 4.548 4.340 0.000 0.000 0.272 422 L C -1.219 175.656 176.870 0.008 0.000 1.197 422 L CA -1.440 53.324 54.840 -0.128 0.000 0.836 422 L CB -0.291 41.628 42.059 -0.233 0.000 1.105 422 L HN 0.379 nan 8.230 nan 0.000 0.477 423 P HA 0.144 nan 4.420 nan 0.000 0.289 423 P C -0.342 176.979 177.300 0.036 0.000 1.299 423 P CA -0.520 62.621 63.100 0.068 0.000 0.766 423 P CB 0.680 32.434 31.700 0.090 0.000 1.226 424 N N -1.088 117.651 118.700 0.065 0.000 2.331 424 N HA -0.007 4.733 4.740 0.000 0.000 0.180 424 N C 0.319 175.834 175.510 0.008 0.000 1.019 424 N CA 0.863 53.940 53.050 0.043 0.000 0.881 424 N CB -0.158 38.369 38.487 0.067 0.000 0.972 424 N HN 0.263 nan 8.380 nan 0.000 0.435 425 L N 0.442 121.670 121.223 0.008 0.000 2.493 425 L HA 0.424 4.764 4.340 0.000 0.000 0.265 425 L C -1.766 175.129 176.870 0.041 0.000 0.954 425 L CA -0.783 54.062 54.840 0.008 0.000 0.844 425 L CB 1.860 43.903 42.059 -0.027 0.000 1.302 425 L HN -0.202 nan 8.230 nan 0.000 0.405 426 L N 4.601 125.851 121.223 0.045 0.000 2.282 426 L HA 0.612 4.952 4.340 0.000 0.000 0.288 426 L C -1.319 175.628 176.870 0.128 0.000 1.033 426 L CA -0.004 54.885 54.840 0.081 0.000 0.807 426 L CB 1.207 43.279 42.059 0.023 0.000 1.209 426 L HN 0.613 nan 8.230 nan 0.000 0.423 427 F N 5.660 125.628 119.950 0.029 0.000 2.443 427 F HA 0.732 5.259 4.527 -0.000 0.000 0.335 427 F C -1.016 174.812 175.800 0.046 0.000 1.104 427 F CA -0.556 57.458 58.000 0.023 0.000 1.013 427 F CB 1.495 40.500 39.000 0.009 0.000 1.136 427 F HN 0.224 nan 8.300 nan 0.000 0.470 428 V N 5.046 124.408 119.914 -0.919 0.000 2.540 428 V HA 0.208 4.328 4.120 0.000 0.000 0.302 428 V C -0.931 174.600 176.094 -0.938 0.000 1.035 428 V CA -0.835 61.099 62.300 -0.610 0.000 0.873 428 V CB 1.712 33.367 31.823 -0.280 0.000 0.992 428 V HN 0.685 nan 8.190 nan 0.000 0.428 429 D N 3.740 123.914 120.400 -0.377 0.000 2.483 429 D HA 0.552 5.192 4.640 0.000 0.000 0.220 429 D C 0.179 176.440 176.300 -0.066 0.000 1.173 429 D CA 0.687 54.624 54.000 -0.106 0.000 0.964 429 D CB 0.429 41.370 40.800 0.235 0.000 1.046 429 D HN 0.838 nan 8.370 nan 0.000 0.517 430 G N 0.623 109.349 108.800 -0.123 0.000 2.322 430 G HA2 0.489 4.449 3.960 0.000 0.000 0.295 430 G HA3 0.489 4.449 3.960 0.000 0.000 0.295 430 G C -0.173 174.689 174.900 -0.063 0.000 1.369 430 G CA -0.295 44.777 45.100 -0.046 0.000 0.821 430 G HN 0.471 nan 8.290 nan 0.000 0.536 431 G N -1.067 107.724 108.800 -0.015 0.000 2.695 431 G HA2 0.554 4.514 3.960 0.000 0.000 0.213 431 G HA3 0.554 4.514 3.960 0.000 0.000 0.213 431 G C 1.622 176.493 174.900 -0.049 0.000 1.406 431 G CA 0.082 45.167 45.100 -0.025 0.000 1.049 431 G HN 1.378 nan 8.290 nan 0.000 0.573 432 I N -1.319 119.220 120.570 -0.051 0.000 2.208 432 I HA -0.011 4.159 4.170 0.000 0.000 0.245 432 I C 2.398 178.419 176.117 -0.159 0.000 1.097 432 I CA 1.901 63.146 61.300 -0.091 0.000 1.363 432 I CB -0.711 37.244 38.000 -0.075 0.000 1.051 432 I HN 0.395 nan 8.210 nan 0.000 0.413 433 G N 0.264 108.959 108.800 -0.175 0.000 2.404 433 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 433 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 433 G C 1.654 176.195 174.900 -0.597 0.000 1.174 433 G CA 0.667 45.448 45.100 -0.532 0.000 0.780 433 G HN 0.542 nan 8.290 nan 0.000 0.537 434 Q N -0.201 119.504 119.800 -0.159 0.000 2.079 434 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 434 Q C 2.907 178.841 176.000 -0.111 0.000 0.974 434 Q CA 1.159 56.936 55.803 -0.044 0.000 0.840 434 Q CB -0.226 28.545 28.738 0.055 0.000 0.898 434 Q HN 0.385 nan 8.270 nan 0.000 0.430 435 V N 1.755 121.592 119.914 -0.127 0.000 2.287 435 V HA -0.306 3.814 4.120 0.000 0.000 0.248 435 V C 1.671 177.684 176.094 -0.136 0.000 1.053 435 V CA 2.150 64.376 62.300 -0.122 0.000 1.027 435 V CB -0.738 31.017 31.823 -0.113 0.000 0.646 435 V HN 0.417 nan 8.190 nan 0.000 0.447 436 N N 0.091 118.685 118.700 -0.177 0.000 2.166 436 N HA -0.132 4.608 4.740 0.000 0.000 0.186 436 N C 1.973 177.383 175.510 -0.168 0.000 1.019 436 N CA 1.093 54.037 53.050 -0.178 0.000 0.856 436 N CB -0.309 38.058 38.487 -0.200 0.000 0.993 436 N HN 0.484 nan 8.380 nan 0.000 0.426 437 A N 1.456 124.149 122.820 -0.211 0.000 1.892 437 A HA -0.182 4.138 4.320 0.000 0.000 0.218 437 A C 2.352 179.894 177.584 -0.070 0.000 1.188 437 A CA 2.003 53.958 52.037 -0.137 0.000 0.631 437 A CB -1.040 17.891 19.000 -0.115 0.000 0.822 437 A HN 0.370 nan 8.150 nan 0.000 0.447 438 A N -0.254 122.528 122.820 -0.064 0.000 1.877 438 A HA -0.099 4.221 4.320 0.000 0.000 0.216 438 A C 2.151 179.710 177.584 -0.043 0.000 1.186 438 A CA 1.592 53.609 52.037 -0.033 0.000 0.620 438 A CB -0.672 18.310 19.000 -0.030 0.000 0.822 438 A HN 0.512 nan 8.150 nan 0.000 0.443 439 I N -0.418 120.110 120.570 -0.069 0.000 2.163 439 I HA -0.258 3.912 4.170 0.000 0.000 0.243 439 I C 2.552 178.631 176.117 -0.063 0.000 1.085 439 I CA 1.523 62.777 61.300 -0.076 0.000 1.347 439 I CB -0.359 37.579 38.000 -0.103 0.000 1.044 439 I HN 0.332 nan 8.210 nan 0.000 0.408 440 E N 0.745 120.906 120.200 -0.065 0.000 2.110 440 E HA -0.194 4.156 4.350 0.000 0.000 0.193 440 E C 2.319 178.901 176.600 -0.030 0.000 0.988 440 E CA 1.360 57.729 56.400 -0.051 0.000 0.804 440 E CB -0.151 29.515 29.700 -0.058 0.000 0.745 440 E HN 0.521 nan 8.360 nan 0.000 0.458 441 A N 1.149 123.956 122.820 -0.022 0.000 1.902 441 A HA -0.143 4.177 4.320 0.000 0.000 0.217 441 A C 2.354 179.942 177.584 0.005 0.000 1.181 441 A CA 0.990 53.026 52.037 -0.001 0.000 0.623 441 A CB -0.665 18.342 19.000 0.012 0.000 0.818 441 A HN 0.157 nan 8.150 nan 0.000 0.443 442 L N -0.587 120.632 121.223 -0.006 0.000 1.994 442 L HA -0.234 4.106 4.340 0.000 0.000 0.208 442 L C 2.591 179.451 176.870 -0.017 0.000 1.071 442 L CA 1.907 56.738 54.840 -0.015 0.000 0.745 442 L CB -0.535 41.494 42.059 -0.050 0.000 0.892 442 L HN 0.331 nan 8.230 nan 0.000 0.431 443 K N -0.049 120.335 120.400 -0.026 0.000 2.074 443 K HA -0.283 4.037 4.320 0.000 0.000 0.209 443 K C 2.063 178.655 176.600 -0.013 0.000 1.048 443 K CA 1.897 58.170 56.287 -0.024 0.000 0.926 443 K CB -0.218 32.263 32.500 -0.032 0.000 0.713 443 K HN 0.341 nan 8.250 nan 0.000 0.444 444 E N 1.205 121.400 120.200 -0.009 0.000 2.153 444 E HA -0.177 4.173 4.350 0.000 0.000 0.194 444 E C 1.569 178.173 176.600 0.006 0.000 0.988 444 E CA 1.171 57.570 56.400 -0.001 0.000 0.811 444 E CB 0.007 29.707 29.700 0.001 0.000 0.746 444 E HN 0.495 nan 8.360 nan 0.000 0.466 445 I N -4.205 116.372 120.570 0.012 0.000 3.941 445 I HA 0.478 4.648 4.170 0.000 0.000 0.335 445 I C 0.962 177.089 176.117 0.016 0.000 1.402 445 I CA 0.269 61.581 61.300 0.020 0.000 1.112 445 I CB 0.771 38.794 38.000 0.038 0.000 1.043 445 I HN 0.120 nan 8.210 nan 0.000 0.395 446 G N 1.517 110.320 108.800 0.006 0.000 2.137 446 G HA2 -0.232 3.728 3.960 0.000 0.000 0.237 446 G HA3 -0.232 3.728 3.960 0.000 0.000 0.237 446 G C -0.030 174.868 174.900 -0.002 0.000 1.002 446 G CA -0.102 44.999 45.100 0.002 0.000 0.702 446 G HN 0.522 nan 8.290 nan 0.000 0.515 447 K N -0.020 120.375 120.400 -0.008 0.000 2.328 447 K HA 0.576 4.896 4.320 0.000 0.000 0.246 447 K C -1.417 175.159 176.600 -0.039 0.000 0.955 447 K CA -0.937 55.338 56.287 -0.021 0.000 0.817 447 K CB 1.810 34.297 32.500 -0.020 0.000 1.208 447 K HN 0.069 nan 8.250 nan 0.000 0.432 448 D N 1.262 121.635 120.400 -0.045 0.000 2.649 448 D HA 0.387 5.027 4.640 0.000 0.000 0.249 448 D C -1.568 174.697 176.300 -0.059 0.000 1.112 448 D CA -0.178 53.794 54.000 -0.046 0.000 0.850 448 D CB 1.890 42.673 40.800 -0.028 0.000 1.399 448 D HN 0.490 nan 8.370 nan 0.000 0.503 449 C N 4.573 123.835 119.300 -0.063 0.000 3.113 449 C HA 0.486 4.946 4.460 0.000 0.000 0.376 449 C C -2.590 172.389 174.990 -0.018 0.000 1.077 449 C CA -1.333 57.650 59.018 -0.059 0.000 1.253 449 C CB 1.557 29.216 27.740 -0.135 0.000 1.637 449 C HN 0.435 nan 8.230 nan 0.000 0.535 450 P HA 0.361 nan 4.420 nan 0.000 0.271 450 P C -1.069 176.302 177.300 0.118 0.000 1.216 450 P CA 0.154 63.334 63.100 0.134 0.000 0.776 450 P CB 0.741 32.563 31.700 0.203 0.000 0.881 451 V N 3.187 123.199 119.914 0.163 0.000 2.588 451 V HA 0.436 4.556 4.120 0.000 0.000 0.304 451 V C -0.004 176.206 176.094 0.193 0.000 1.042 451 V CA -0.764 61.594 62.300 0.096 0.000 0.877 451 V CB 2.344 34.166 31.823 -0.002 0.000 0.996 451 V HN 0.435 nan 8.190 nan 0.000 0.425 452 V N 3.417 123.399 119.914 0.112 0.000 2.876 452 V HA 0.996 5.116 4.120 0.000 0.000 0.312 452 V C 0.187 176.219 176.094 -0.103 0.000 1.085 452 V CA 0.249 62.617 62.300 0.114 0.000 0.945 452 V CB 2.190 34.059 31.823 0.077 0.000 1.017 452 V HN 1.033 nan 8.190 nan 0.000 0.428 453 G N 3.911 112.641 108.800 -0.117 0.000 2.537 453 G HA2 0.696 4.656 3.960 0.000 0.000 0.308 453 G HA3 0.696 4.656 3.960 0.000 0.000 0.308 453 G C -1.958 172.859 174.900 -0.139 0.000 1.237 453 G CA -0.724 44.196 45.100 -0.300 0.000 0.968 453 G HN 0.870 nan 8.290 nan 0.000 0.481 454 L N 0.970 122.111 121.223 -0.137 0.000 2.376 454 L HA 0.803 5.143 4.340 0.000 0.000 0.275 454 L C 0.436 177.320 176.870 0.023 0.000 0.987 454 L CA -0.545 54.331 54.840 0.060 0.000 0.828 454 L CB 1.213 43.437 42.059 0.275 0.000 1.249 454 L HN 0.830 nan 8.230 nan 0.000 0.409 459 E N 1.694 121.931 120.200 0.061 0.000 2.197 459 E HA -0.191 4.159 4.350 0.000 0.000 0.184 459 E C -0.222 176.412 176.600 0.057 0.000 1.439 459 E CA 1.275 57.710 56.400 0.059 0.000 0.688 459 E CB -1.078 28.658 29.700 0.060 0.000 1.090 459 E HN 0.290 nan 8.360 nan 0.000 0.341 460 T N -1.807 112.774 114.554 0.045 0.000 2.837 460 T HA 0.486 4.836 4.350 0.000 0.000 0.285 460 T C 0.257 174.928 174.700 -0.050 0.000 0.984 460 T CA -0.893 61.200 62.100 -0.012 0.000 1.049 460 T CB 1.347 70.208 68.868 -0.012 0.000 0.947 460 T HN 0.048 nan 8.240 nan 0.000 0.472 461 V N 4.777 124.637 119.914 -0.091 0.000 2.583 461 V HA 0.415 4.535 4.120 0.000 0.000 0.287 461 V C 0.111 176.164 176.094 -0.069 0.000 1.051 461 V CA -0.496 61.768 62.300 -0.059 0.000 1.010 461 V CB 1.442 33.222 31.823 -0.073 0.000 0.988 461 V HN 0.835 nan 8.190 nan 0.000 0.478 462 V N 5.755 125.658 119.914 -0.019 0.000 2.444 462 V HA 0.560 4.680 4.120 0.000 0.000 0.294 462 V C -0.813 175.348 176.094 0.110 0.000 1.022 462 V CA -0.465 61.831 62.300 -0.006 0.000 0.850 462 V CB 1.344 33.140 31.823 -0.044 0.000 0.992 462 V HN 0.693 nan 8.190 nan 0.000 0.426 463 F N 2.874 122.766 119.950 -0.097 0.000 2.604 463 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 463 F C 0.380 176.136 175.800 -0.074 0.000 1.136 463 F CA -0.827 57.124 58.000 -0.082 0.000 0.989 463 F CB 1.765 40.721 39.000 -0.073 0.000 1.258 463 F HN 0.725 nan 8.300 nan 0.000 0.451 464 E N 3.809 123.524 120.200 -0.808 0.000 2.269 464 E HA -0.359 3.991 4.350 0.000 0.000 0.223 464 E C 0.169 176.593 176.600 -0.293 0.000 1.244 464 E CA 1.013 57.037 56.400 -0.627 0.000 0.713 464 E CB -1.010 28.233 29.700 -0.763 0.000 1.178 464 E HN 0.746 nan 8.360 nan 0.000 0.370 465 N N -0.621 117.951 118.700 -0.214 0.000 2.800 465 N HA -0.221 4.519 4.740 0.000 0.000 0.250 465 N C -0.917 174.536 175.510 -0.095 0.000 1.078 465 N CA 1.975 54.943 53.050 -0.137 0.000 0.804 465 N CB -0.195 38.215 38.487 -0.128 0.000 1.135 465 N HN 0.539 nan 8.380 nan 0.000 0.565 466 R N -0.178 120.271 120.500 -0.084 0.000 2.803 466 R HA 0.533 4.873 4.340 0.000 0.000 0.276 466 R C -0.606 175.658 176.300 -0.060 0.000 0.978 466 R CA -0.771 55.297 56.100 -0.052 0.000 0.939 466 R CB 1.116 31.397 30.300 -0.031 0.000 1.179 466 R HN 0.188 nan 8.270 nan 0.000 0.472 467 E N 1.571 121.717 120.200 -0.090 0.000 2.249 467 E HA 0.370 4.720 4.350 0.000 0.000 0.280 467 E C -0.494 175.923 176.600 -0.305 0.000 1.016 467 E CA -0.480 55.791 56.400 -0.214 0.000 0.830 467 E CB 1.584 31.138 29.700 -0.243 0.000 1.081 467 E HN 0.349 nan 8.360 nan 0.000 0.395 468 I N 2.821 123.188 120.570 -0.338 0.000 2.389 468 I HA 0.194 4.364 4.170 0.000 0.000 0.288 468 I C -0.756 175.145 176.117 -0.361 0.000 0.999 468 I CA -0.627 60.518 61.300 -0.258 0.000 1.129 468 I CB 1.031 38.955 38.000 -0.128 0.000 1.288 468 I HN 0.479 nan 8.210 nan 0.000 0.444 469 H N 6.486 125.539 119.070 -0.028 0.000 2.690 469 H HA 0.464 5.021 4.556 0.000 0.000 0.280 469 H C -0.613 174.689 175.328 -0.044 0.000 1.138 469 H CA -0.423 55.610 56.048 -0.024 0.000 1.241 469 H CB 0.560 30.318 29.762 -0.007 0.000 1.394 469 H HN 0.355 nan 8.280 nan 0.000 0.489 470 L N 4.166 125.390 121.223 0.002 0.000 2.357 470 L HA 0.382 4.722 4.340 0.000 0.000 0.273 470 L C -1.791 175.091 176.870 0.021 0.000 1.080 470 L CA -2.208 52.588 54.840 -0.073 0.000 0.803 470 L CB 0.765 42.684 42.059 -0.233 0.000 1.174 470 L HN 0.398 nan 8.230 nan 0.000 0.443 471 P HA 0.030 nan 4.420 nan 0.000 0.269 471 P C 0.137 177.435 177.300 -0.003 0.000 1.215 471 P CA -0.193 62.924 63.100 0.029 0.000 0.780 471 P CB 0.353 32.041 31.700 -0.020 0.000 0.898 472 H N 0.950 120.055 119.070 0.059 0.000 2.362 472 H HA -0.227 4.329 4.556 0.000 0.000 0.294 472 H C 0.716 176.075 175.328 0.053 0.000 1.113 472 H CA 2.237 58.314 56.048 0.048 0.000 1.253 472 H CB -0.906 28.875 29.762 0.033 0.000 1.363 472 H HN 0.388 nan 8.280 nan 0.000 0.494 473 D N -0.632 119.474 120.400 -0.491 0.000 2.342 473 D HA -0.045 4.595 4.640 0.000 0.000 0.221 473 D C 0.237 176.467 176.300 -0.117 0.000 1.101 473 D CA -0.442 53.419 54.000 -0.231 0.000 0.837 473 D CB -0.861 39.755 40.800 -0.306 0.000 0.938 473 D HN 0.579 nan 8.370 nan 0.000 0.508 474 H N 1.964 120.947 119.070 -0.144 0.000 2.964 474 H HA 0.016 4.572 4.556 -0.000 0.000 0.328 474 H C -1.320 173.965 175.328 -0.071 0.000 1.030 474 H CA -0.863 55.130 56.048 -0.093 0.000 1.445 474 H CB 1.461 31.181 29.762 -0.070 0.000 1.449 474 H HN -0.079 nan 8.280 nan 0.000 0.581 475 P HA -0.169 nan 4.420 nan 0.000 0.217 475 P C 1.599 178.918 177.300 0.032 0.000 1.148 475 P CA 0.730 63.778 63.100 -0.086 0.000 0.828 475 P CB 0.348 31.954 31.700 -0.157 0.000 0.783 476 V N -0.416 119.641 119.914 0.239 0.000 2.488 476 V HA -0.161 3.959 4.120 0.000 0.000 0.246 476 V C 2.558 178.682 176.094 0.050 0.000 1.046 476 V CA 1.089 63.466 62.300 0.128 0.000 1.053 476 V CB -1.163 30.738 31.823 0.128 0.000 0.679 476 V HN 0.020 nan 8.190 nan 0.000 0.458 477 L N 0.506 121.790 121.223 0.100 0.000 2.017 477 L HA -0.132 4.208 4.340 0.000 0.000 0.208 477 L C 2.582 179.458 176.870 0.011 0.000 1.073 477 L CA 1.945 56.805 54.840 0.033 0.000 0.745 477 L CB -0.757 41.333 42.059 0.052 0.000 0.894 477 L HN 0.190 nan 8.230 nan 0.000 0.432 478 R N -1.052 119.456 120.500 0.013 0.000 2.127 478 R HA -0.177 4.163 4.340 0.000 0.000 0.238 478 R C 2.142 178.404 176.300 -0.064 0.000 1.134 478 R CA 1.540 57.630 56.100 -0.017 0.000 0.975 478 R CB -0.630 29.660 30.300 -0.017 0.000 0.865 478 R HN 0.352 nan 8.270 nan 0.000 0.447 479 L N 0.937 122.110 121.223 -0.084 0.000 2.027 479 L HA -0.107 4.233 4.340 0.000 0.000 0.206 479 L C 1.927 178.667 176.870 -0.217 0.000 1.074 479 L CA 1.605 56.350 54.840 -0.157 0.000 0.745 479 L CB -0.309 41.658 42.059 -0.154 0.000 0.898 479 L HN 0.094 nan 8.230 nan 0.000 0.433 480 L N -1.407 119.719 121.223 -0.161 0.000 2.083 480 L HA -0.193 4.147 4.340 0.000 0.000 0.209 480 L C 2.442 179.195 176.870 -0.194 0.000 1.083 480 L CA 0.919 55.651 54.840 -0.179 0.000 0.752 480 L CB -0.616 41.434 42.059 -0.015 0.000 0.899 480 L HN 0.150 nan 8.230 nan 0.000 0.433 481 V N -0.459 119.396 119.914 -0.098 0.000 2.343 481 V HA -0.314 3.806 4.120 0.000 0.000 0.247 481 V C 2.473 178.509 176.094 -0.098 0.000 1.051 481 V CA 1.680 63.943 62.300 -0.061 0.000 1.036 481 V CB -0.545 31.270 31.823 -0.013 0.000 0.654 481 V HN 0.504 nan 8.190 nan 0.000 0.451 482 Q N -0.482 119.238 119.800 -0.134 0.000 2.077 482 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 482 Q C 2.266 178.155 176.000 -0.185 0.000 0.989 482 Q CA 2.138 57.862 55.803 -0.132 0.000 0.853 482 Q CB -0.313 28.319 28.738 -0.178 0.000 0.907 482 Q HN 0.587 nan 8.270 nan 0.000 0.418 483 I N 0.226 120.540 120.570 -0.427 0.000 2.142 483 I HA -0.285 3.885 4.170 0.000 0.000 0.240 483 I C 2.712 178.548 176.117 -0.467 0.000 1.078 483 I CA 0.929 61.865 61.300 -0.607 0.000 1.343 483 I CB -0.357 37.060 38.000 -0.971 0.000 1.046 483 I HN 0.168 nan 8.210 nan 0.000 0.405 484 R N 1.147 121.323 120.500 -0.539 0.000 2.091 484 R HA -0.213 4.127 4.340 0.000 0.000 0.238 484 R C 1.703 178.051 176.300 0.080 0.000 1.136 484 R CA 2.137 58.161 56.100 -0.126 0.000 0.959 484 R CB -0.607 29.756 30.300 0.105 0.000 0.856 484 R HN 0.337 nan 8.270 nan 0.000 0.437 485 D N 0.207 120.641 120.400 0.056 0.000 2.144 485 D HA -0.161 4.479 4.640 0.000 0.000 0.199 485 D C 1.807 178.227 176.300 0.199 0.000 0.984 485 D CA 1.141 55.225 54.000 0.139 0.000 0.834 485 D CB -0.137 40.722 40.800 0.098 0.000 0.955 485 D HN 0.290 nan 8.370 nan 0.000 0.465 486 E N 0.267 120.585 120.200 0.196 0.000 2.072 486 E HA -0.100 4.250 4.350 0.000 0.000 0.191 486 E C 1.846 178.597 176.600 0.252 0.000 0.985 486 E CA 1.385 57.934 56.400 0.249 0.000 0.801 486 E CB -0.399 29.521 29.700 0.366 0.000 0.750 486 E HN 0.094 nan 8.360 nan 0.000 0.452 487 T N -0.480 114.217 114.554 0.239 0.000 2.684 487 T HA -0.210 4.140 4.350 0.000 0.000 0.267 487 T C 1.596 176.476 174.700 0.299 0.000 1.036 487 T CA 1.790 64.052 62.100 0.271 0.000 1.148 487 T CB -0.641 68.421 68.868 0.324 0.000 0.863 487 T HN 0.385 nan 8.240 nan 0.000 0.436 488 H N 1.144 120.331 119.070 0.195 0.000 2.357 488 H HA 0.101 4.657 4.556 -0.000 0.000 0.301 488 H C 2.508 177.936 175.328 0.167 0.000 1.082 488 H CA 1.589 57.736 56.048 0.165 0.000 1.342 488 H CB -0.112 29.733 29.762 0.138 0.000 1.389 488 H HN 0.147 nan 8.280 nan 0.000 0.511 489 R N -0.777 119.817 120.500 0.156 0.000 2.083 489 R HA -0.173 4.167 4.340 0.000 0.000 0.237 489 R C 2.043 178.437 176.300 0.155 0.000 1.137 489 R CA 1.746 57.913 56.100 0.111 0.000 0.951 489 R CB -0.623 29.783 30.300 0.178 0.000 0.851 489 R HN 0.398 nan 8.270 nan 0.000 0.434 490 F N 1.319 121.321 119.950 0.087 0.000 2.102 490 F HA -0.123 4.404 4.527 0.000 0.000 0.298 490 F C 2.178 178.021 175.800 0.073 0.000 1.105 490 F CA 1.304 59.373 58.000 0.115 0.000 1.239 490 F CB -0.806 38.296 39.000 0.170 0.000 0.991 490 F HN 0.142 nan 8.300 nan 0.000 0.474 491 A N -0.105 122.667 122.820 -0.080 0.000 1.883 491 A HA -0.181 4.139 4.320 0.000 0.000 0.217 491 A C 2.370 179.900 177.584 -0.089 0.000 1.186 491 A CA 2.308 54.253 52.037 -0.153 0.000 0.624 491 A CB -1.450 17.545 19.000 -0.008 0.000 0.822 491 A HN 0.261 nan 8.150 nan 0.000 0.444 492 V N 1.053 120.902 119.914 -0.107 0.000 2.490 492 V HA -0.228 3.892 4.120 0.000 0.000 0.250 492 V C 2.930 179.053 176.094 0.049 0.000 1.061 492 V CA 2.239 64.539 62.300 -0.001 0.000 1.064 492 V CB -0.871 30.848 31.823 -0.173 0.000 0.670 492 V HN 0.846 nan 8.190 nan 0.000 0.461 493 S N -0.601 115.090 115.700 -0.015 0.000 2.440 493 S HA -0.292 4.178 4.470 0.000 0.000 0.238 493 S C 1.929 176.487 174.600 -0.070 0.000 1.010 493 S CA 1.491 59.686 58.200 -0.008 0.000 0.972 493 S CB -0.826 62.408 63.200 0.056 0.000 0.774 493 S HN 0.642 nan 8.310 nan 0.000 0.501 494 Y N 2.560 122.671 120.300 -0.315 0.000 2.315 494 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 494 Y C 2.373 178.031 175.900 -0.403 0.000 1.154 494 Y CA 1.780 59.621 58.100 -0.431 0.000 1.229 494 Y CB -0.399 37.678 38.460 -0.639 0.000 0.980 494 Y HN 0.430 nan 8.280 nan 0.000 0.540 495 H N -0.585 118.447 119.070 -0.064 0.000 2.266 495 H HA 0.069 4.626 4.556 0.000 0.000 0.308 495 H C 1.085 176.340 175.328 -0.122 0.000 1.057 495 H CA 1.349 57.347 56.048 -0.083 0.000 1.330 495 H CB -0.167 29.589 29.762 -0.010 0.000 1.400 495 H HN 0.066 nan 8.280 nan 0.000 0.503 504 L N 1.514 122.741 121.223 0.006 0.000 2.012 504 L HA 0.080 4.420 4.340 0.000 0.000 0.210 504 L C 2.753 179.630 176.870 0.011 0.000 1.073 504 L CA 2.260 57.105 54.840 0.009 0.000 0.748 504 L CB -0.786 41.290 42.059 0.028 0.000 0.891 504 L HN 0.875 nan 8.230 nan 0.000 0.431 505 R N -0.304 120.205 120.500 0.015 0.000 2.070 505 R HA -0.161 4.180 4.340 0.000 0.000 0.233 505 R C 2.360 178.663 176.300 0.005 0.000 1.137 505 R CA 2.055 58.163 56.100 0.014 0.000 0.945 505 R CB -0.770 29.539 30.300 0.014 0.000 0.845 505 R HN 0.679 nan 8.270 nan 0.000 0.430 506 S N -0.116 115.585 115.700 0.001 0.000 2.382 506 S HA -0.083 4.387 4.470 0.000 0.000 0.228 506 S C 2.230 176.826 174.600 -0.007 0.000 1.027 506 S CA 1.418 59.615 58.200 -0.004 0.000 0.991 506 S CB -0.642 62.553 63.200 -0.007 0.000 0.823 506 S HN 0.153 nan 8.310 nan 0.000 0.469 507 V N 2.046 121.956 119.914 -0.007 0.000 2.358 507 V HA -0.073 4.047 4.120 0.000 0.000 0.246 507 V C 2.551 178.640 176.094 -0.009 0.000 1.047 507 V CA 1.729 64.024 62.300 -0.009 0.000 1.035 507 V CB -0.782 31.033 31.823 -0.014 0.000 0.658 507 V HN 0.478 nan 8.190 nan 0.000 0.452 508 L N -0.404 120.816 121.223 -0.006 0.000 2.156 508 L HA -0.112 4.228 4.340 0.000 0.000 0.208 508 L C 2.187 179.054 176.870 -0.004 0.000 1.095 508 L CA 1.107 55.945 54.840 -0.004 0.000 0.770 508 L CB -0.663 41.402 42.059 0.009 0.000 0.914 508 L HN 0.309 nan 8.230 nan 0.000 0.439 509 D N 0.109 120.507 120.400 -0.003 0.000 2.309 509 D HA -0.138 4.502 4.640 0.000 0.000 0.212 509 D C 1.518 177.814 176.300 -0.006 0.000 0.968 509 D CA 0.853 54.850 54.000 -0.004 0.000 0.882 509 D CB -0.165 40.632 40.800 -0.004 0.000 0.918 509 D HN 0.277 nan 8.370 nan 0.000 0.503 510 N N 0.020 118.718 118.700 -0.004 0.000 2.336 510 N HA -0.015 4.725 4.740 0.000 0.000 0.189 510 N C 0.184 175.695 175.510 0.001 0.000 1.113 510 N CA 0.013 53.070 53.050 0.012 0.000 0.858 510 N CB 1.144 39.641 38.487 0.018 0.000 0.970 510 N HN 0.097 nan 8.380 nan 0.000 0.471 511 V N 1.695 121.589 119.914 -0.033 0.000 2.383 511 V HA 0.449 4.569 4.120 0.000 0.000 0.275 511 V C -2.553 173.491 176.094 -0.084 0.000 1.036 511 V CA -2.129 60.122 62.300 -0.083 0.000 0.889 511 V CB 1.360 33.142 31.823 -0.069 0.000 0.985 511 V HN -0.123 nan 8.190 nan 0.000 0.459 512 P HA 0.342 nan 4.420 nan 0.000 0.262 512 P C 0.809 178.077 177.300 -0.053 0.000 1.199 512 P CA 1.430 64.474 63.100 -0.094 0.000 0.763 512 P CB 0.731 32.352 31.700 -0.133 0.000 0.790 513 G N 3.060 111.845 108.800 -0.025 0.000 2.176 513 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 513 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 513 G C 0.081 174.977 174.900 -0.007 0.000 0.986 513 G CA -0.543 44.552 45.100 -0.008 0.000 0.643 513 G HN 0.511 nan 8.290 nan 0.000 0.522 514 I N 2.569 123.132 120.570 -0.011 0.000 2.361 514 I HA 0.449 4.619 4.170 0.000 0.000 0.282 514 I C 1.336 177.453 176.117 -0.001 0.000 1.075 514 I CA -0.105 61.192 61.300 -0.004 0.000 1.205 514 I CB 0.631 38.628 38.000 -0.005 0.000 1.406 514 I HN 0.168 nan 8.210 nan 0.000 0.481 515 G N 6.700 115.502 108.800 0.004 0.000 2.535 515 G HA2 0.255 4.215 3.960 0.000 0.000 0.282 515 G HA3 0.255 4.215 3.960 0.000 0.000 0.282 515 G C -1.480 173.425 174.900 0.008 0.000 1.350 515 G CA -0.680 44.423 45.100 0.005 0.000 1.039 515 G HN 0.323 nan 8.290 nan 0.000 0.509 516 P HA -0.107 nan 4.420 nan 0.000 0.215 516 P C 1.974 179.281 177.300 0.012 0.000 1.153 516 P CA 0.884 63.990 63.100 0.010 0.000 0.853 516 P CB 0.129 31.834 31.700 0.009 0.000 0.788 517 I N 0.110 120.686 120.570 0.010 0.000 2.142 517 I HA -0.187 3.983 4.170 0.000 0.000 0.240 517 I C 2.684 178.809 176.117 0.013 0.000 1.078 517 I CA 1.580 62.886 61.300 0.010 0.000 1.343 517 I CB -1.379 36.625 38.000 0.007 0.000 1.046 517 I HN -0.018 nan 8.210 nan 0.000 0.405 518 R N 0.564 121.072 120.500 0.013 0.000 2.075 518 R HA -0.142 4.198 4.340 0.000 0.000 0.232 518 R C 2.304 178.622 176.300 0.029 0.000 1.126 518 R CA 1.116 57.226 56.100 0.017 0.000 0.963 518 R CB -0.195 30.113 30.300 0.013 0.000 0.858 518 R HN 0.329 nan 8.270 nan 0.000 0.435 519 K N 0.724 121.140 120.400 0.027 0.000 2.044 519 K HA -0.235 4.085 4.320 0.000 0.000 0.210 519 K C 2.085 178.713 176.600 0.045 0.000 1.049 519 K CA 1.706 58.014 56.287 0.035 0.000 0.927 519 K CB -0.089 32.426 32.500 0.024 0.000 0.713 519 K HN 0.038 nan 8.250 nan 0.000 0.443 520 K N 1.406 121.827 120.400 0.035 0.000 2.026 520 K HA -0.189 4.131 4.320 0.000 0.000 0.208 520 K C 1.844 178.471 176.600 0.045 0.000 1.048 520 K CA 1.641 57.949 56.287 0.035 0.000 0.929 520 K CB 0.070 32.584 32.500 0.023 0.000 0.713 520 K HN -0.007 nan 8.250 nan 0.000 0.439 521 K N 0.526 120.949 120.400 0.038 0.000 2.032 521 K HA -0.141 4.179 4.320 0.000 0.000 0.209 521 K C 2.177 178.820 176.600 0.072 0.000 1.048 521 K CA 1.720 58.028 56.287 0.035 0.000 0.927 521 K CB -0.198 32.307 32.500 0.008 0.000 0.712 521 K HN 0.170 nan 8.250 nan 0.000 0.441 522 L N 0.660 121.949 121.223 0.110 0.000 2.046 522 L HA -0.202 4.138 4.340 0.000 0.000 0.208 522 L C 2.339 179.376 176.870 0.279 0.000 1.077 522 L CA 1.152 56.137 54.840 0.241 0.000 0.747 522 L CB -0.370 41.816 42.059 0.213 0.000 0.896 522 L HN 0.188 nan 8.230 nan 0.000 0.432 523 I N -0.489 120.178 120.570 0.162 0.000 2.202 523 I HA -0.246 3.924 4.170 0.000 0.000 0.242 523 I C 2.429 178.613 176.117 0.113 0.000 1.091 523 I CA 1.254 62.635 61.300 0.134 0.000 1.368 523 I CB -0.241 37.807 38.000 0.080 0.000 1.058 523 I HN 0.238 nan 8.210 nan 0.000 0.410 524 E N -0.298 119.952 120.200 0.083 0.000 2.077 524 E HA -0.265 4.085 4.350 0.000 0.000 0.193 524 E C 2.135 178.753 176.600 0.031 0.000 0.989 524 E CA 1.089 57.518 56.400 0.048 0.000 0.800 524 E CB -0.212 29.509 29.700 0.034 0.000 0.746 524 E HN 0.538 nan 8.360 nan 0.000 0.452 525 H N -0.724 118.294 119.070 -0.087 0.000 2.333 525 H HA -0.079 4.477 4.556 0.000 0.000 0.302 525 H C 1.571 176.720 175.328 -0.299 0.000 1.075 525 H CA 1.434 57.325 56.048 -0.261 0.000 1.348 525 H CB 0.143 29.634 29.762 -0.451 0.000 1.393 525 H HN 0.131 nan 8.280 nan 0.000 0.509 526 F N -0.810 119.203 119.950 0.104 0.000 2.437 526 F HA 0.179 4.706 4.527 0.000 0.000 0.288 526 F C 2.384 178.188 175.800 0.008 0.000 1.085 526 F CA 0.983 59.011 58.000 0.046 0.000 1.430 526 F CB -0.012 39.046 39.000 0.097 0.000 1.120 526 F HN 0.429 nan 8.300 nan 0.000 0.556 527 G N -0.125 108.797 108.800 0.204 0.000 2.550 527 G HA2 -0.296 3.664 3.960 0.000 0.000 0.233 527 G HA3 -0.296 3.664 3.960 0.000 0.000 0.233 527 G C 0.412 175.370 174.900 0.097 0.000 1.170 527 G CA 0.474 45.640 45.100 0.109 0.000 0.693 527 G HN 0.782 nan 8.290 nan 0.000 0.512 528 S N -0.943 114.823 115.700 0.110 0.000 2.579 528 S HA 0.741 5.211 4.470 0.000 0.000 0.272 528 S C 0.904 175.521 174.600 0.029 0.000 1.141 528 S CA -0.027 58.208 58.200 0.058 0.000 0.843 528 S CB 1.811 65.038 63.200 0.045 0.000 1.122 528 S HN 0.523 nan 8.310 nan 0.000 0.468 529 L N 1.203 122.427 121.223 0.001 0.000 2.042 529 L HA -0.118 4.223 4.340 0.000 0.000 0.210 529 L C 2.919 179.764 176.870 -0.042 0.000 1.076 529 L CA 2.231 57.052 54.840 -0.032 0.000 0.749 529 L CB -0.492 41.554 42.059 -0.022 0.000 0.893 529 L HN 1.031 nan 8.230 nan 0.000 0.432 530 E N 0.272 120.464 120.200 -0.013 0.000 2.070 530 E HA -0.280 4.070 4.350 0.000 0.000 0.197 530 E C 1.863 178.461 176.600 -0.004 0.000 1.004 530 E CA 1.791 58.187 56.400 -0.006 0.000 0.805 530 E CB 0.014 29.719 29.700 0.009 0.000 0.744 530 E HN 0.452 nan 8.360 nan 0.000 0.451 531 N N 0.654 119.370 118.700 0.026 0.000 2.142 531 N HA -0.129 4.611 4.740 0.000 0.000 0.186 531 N C 1.985 177.476 175.510 -0.031 0.000 1.023 531 N CA 1.152 54.254 53.050 0.087 0.000 0.852 531 N CB -0.318 38.299 38.487 0.216 0.000 0.998 531 N HN 0.334 nan 8.380 nan 0.000 0.424 532 I N 0.990 121.387 120.570 -0.289 0.000 2.353 532 I HA -0.144 4.027 4.170 0.000 0.000 0.248 532 I C 2.038 177.909 176.117 -0.409 0.000 1.119 532 I CA 0.907 61.716 61.300 -0.819 0.000 1.417 532 I CB 0.121 37.608 38.000 -0.855 0.000 1.078 532 I HN 0.012 nan 8.210 nan 0.000 0.421 533 R N 0.161 120.538 120.500 -0.205 0.000 2.193 533 R HA -0.122 4.218 4.340 0.000 0.000 0.229 533 R C 2.320 178.579 176.300 -0.068 0.000 1.110 533 R CA 1.459 57.491 56.100 -0.112 0.000 0.988 533 R CB -0.290 29.970 30.300 -0.066 0.000 0.871 533 R HN 0.508 nan 8.270 nan 0.000 0.458 534 S N -0.194 115.477 115.700 -0.050 0.000 2.527 534 S HA 0.140 4.610 4.470 0.000 0.000 0.222 534 S C 0.791 175.407 174.600 0.027 0.000 0.985 534 S CA 0.005 58.207 58.200 0.003 0.000 0.921 534 S CB 0.286 63.507 63.200 0.034 0.000 0.772 534 S HN 0.231 nan 8.310 nan 0.000 0.529 535 A N 2.140 124.960 122.820 0.001 0.000 2.302 535 A HA 0.673 4.993 4.320 0.000 0.000 0.285 535 A C 0.601 178.218 177.584 0.055 0.000 1.105 535 A CA -0.275 51.815 52.037 0.088 0.000 0.816 535 A CB 0.594 19.679 19.000 0.142 0.000 1.067 535 A HN 0.653 nan 8.150 nan 0.000 0.489 536 S N 1.713 117.465 115.700 0.088 0.000 2.614 536 S HA 0.257 4.727 4.470 0.000 0.000 0.265 536 S C 1.241 175.874 174.600 0.056 0.000 1.303 536 S CA -0.355 57.879 58.200 0.058 0.000 1.000 536 S CB 0.510 63.744 63.200 0.057 0.000 0.935 536 S HN 0.826 nan 8.310 nan 0.000 0.551 537 L N 0.444 121.689 121.223 0.036 0.000 2.021 537 L HA -0.214 4.126 4.340 0.000 0.000 0.215 537 L C 2.381 179.275 176.870 0.040 0.000 1.074 537 L CA 2.301 57.159 54.840 0.031 0.000 0.760 537 L CB -0.818 41.254 42.059 0.022 0.000 0.889 537 L HN 0.808 nan 8.230 nan 0.000 0.433 538 E N -0.113 120.110 120.200 0.039 0.000 2.110 538 E HA -0.266 4.084 4.350 0.000 0.000 0.193 538 E C 1.926 178.550 176.600 0.041 0.000 0.988 538 E CA 1.419 57.839 56.400 0.033 0.000 0.804 538 E CB -0.144 29.572 29.700 0.027 0.000 0.745 538 E HN 0.562 nan 8.360 nan 0.000 0.458 539 E N 0.562 120.805 120.200 0.073 0.000 2.051 539 E HA -0.195 4.155 4.350 0.000 0.000 0.192 539 E C 1.988 178.644 176.600 0.095 0.000 0.991 539 E CA 1.131 57.587 56.400 0.094 0.000 0.799 539 E CB -0.131 29.682 29.700 0.189 0.000 0.748 539 E HN 0.243 nan 8.360 nan 0.000 0.449 540 I N 1.209 121.878 120.570 0.165 0.000 2.208 540 I HA -0.282 3.888 4.170 0.000 0.000 0.245 540 I C 2.646 178.798 176.117 0.059 0.000 1.097 540 I CA 1.104 62.505 61.300 0.169 0.000 1.363 540 I CB -0.398 37.667 38.000 0.108 0.000 1.051 540 I HN 0.215 nan 8.210 nan 0.000 0.413 541 A N 0.723 123.564 122.820 0.034 0.000 1.908 541 A HA -0.228 4.092 4.320 0.000 0.000 0.218 541 A C 2.407 179.984 177.584 -0.013 0.000 1.181 541 A CA 1.645 53.688 52.037 0.010 0.000 0.627 541 A CB -0.592 18.415 19.000 0.011 0.000 0.818 541 A HN 0.336 nan 8.150 nan 0.000 0.445 542 R N -0.868 119.616 120.500 -0.027 0.000 2.115 542 R HA -0.031 4.309 4.340 0.000 0.000 0.226 542 R C 1.992 178.230 176.300 -0.103 0.000 1.100 542 R CA 1.218 57.286 56.100 -0.054 0.000 0.980 542 R CB -0.362 29.908 30.300 -0.051 0.000 0.875 542 R HN 0.420 nan 8.270 nan 0.000 0.445 543 V N 1.788 121.605 119.914 -0.161 0.000 2.358 543 V HA -0.199 3.921 4.120 0.000 0.000 0.246 543 V C 2.107 178.141 176.094 -0.100 0.000 1.047 543 V CA 1.936 64.095 62.300 -0.234 0.000 1.035 543 V CB -0.319 31.283 31.823 -0.369 0.000 0.658 543 V HN 0.411 nan 8.190 nan 0.000 0.452 544 I N -2.330 118.212 120.570 -0.046 0.000 3.968 544 I HA 0.524 4.694 4.170 0.000 0.000 0.328 544 I C 1.405 177.513 176.117 -0.016 0.000 1.290 544 I CA 0.722 62.011 61.300 -0.018 0.000 1.163 544 I CB 0.002 38.005 38.000 0.004 0.000 1.024 544 I HN 0.339 nan 8.210 nan 0.000 0.413 545 G N 1.912 110.699 108.800 -0.021 0.000 2.176 545 G HA2 -0.277 3.684 3.960 0.000 0.000 0.252 545 G HA3 -0.277 3.684 3.960 0.000 0.000 0.252 545 G C 0.145 175.040 174.900 -0.009 0.000 1.024 545 G CA 0.456 45.547 45.100 -0.016 0.000 0.755 545 G HN 0.724 nan 8.290 nan 0.000 0.507 546 S N -1.598 114.099 115.700 -0.005 0.000 2.649 546 S HA 0.614 5.084 4.470 0.000 0.000 0.274 546 S C 1.226 175.827 174.600 0.002 0.000 1.176 546 S CA 0.769 58.968 58.200 -0.002 0.000 0.988 546 S CB 1.143 64.342 63.200 -0.001 0.000 1.071 546 S HN 0.423 nan 8.310 nan 0.000 0.478 547 T N 3.470 118.026 114.554 0.002 0.000 2.746 547 T HA -0.094 4.256 4.350 0.000 0.000 0.267 547 T C 1.579 176.283 174.700 0.006 0.000 1.039 547 T CA 1.702 63.806 62.100 0.006 0.000 1.142 547 T CB -0.306 68.565 68.868 0.005 0.000 0.866 547 T HN 0.797 nan 8.240 nan 0.000 0.444 548 E N 0.396 120.598 120.200 0.004 0.000 2.072 548 E HA -0.083 4.267 4.350 0.000 0.000 0.191 548 E C 2.095 178.698 176.600 0.005 0.000 0.985 548 E CA 0.843 57.246 56.400 0.005 0.000 0.801 548 E CB -0.168 29.534 29.700 0.004 0.000 0.750 548 E HN 0.488 nan 8.360 nan 0.000 0.452 549 I N 0.835 121.406 120.570 0.002 0.000 2.252 549 I HA -0.208 3.962 4.170 0.000 0.000 0.245 549 I C 2.550 178.667 176.117 0.000 0.000 1.102 549 I CA 0.875 62.174 61.300 -0.002 0.000 1.385 549 I CB -0.280 37.719 38.000 -0.001 0.000 1.064 549 I HN 0.146 nan 8.210 nan 0.000 0.414 550 A N 1.128 123.952 122.820 0.007 0.000 1.917 550 A HA -0.242 4.078 4.320 0.000 0.000 0.219 550 A C 2.397 179.986 177.584 0.008 0.000 1.182 550 A CA 1.692 53.735 52.037 0.010 0.000 0.633 550 A CB -0.627 18.384 19.000 0.018 0.000 0.819 550 A HN 0.339 nan 8.150 nan 0.000 0.448 551 R N -0.711 119.795 120.500 0.011 0.000 2.091 551 R HA -0.125 4.215 4.340 0.000 0.000 0.238 551 R C 2.427 178.741 176.300 0.024 0.000 1.136 551 R CA 1.546 57.657 56.100 0.018 0.000 0.959 551 R CB -0.367 29.944 30.300 0.019 0.000 0.856 551 R HN 0.516 nan 8.270 nan 0.000 0.437 552 R N 0.359 120.866 120.500 0.012 0.000 2.096 552 R HA -0.081 4.259 4.340 0.000 0.000 0.235 552 R C 2.352 178.642 176.300 -0.017 0.000 1.127 552 R CA 1.356 57.455 56.100 -0.003 0.000 0.968 552 R CB -0.548 29.732 30.300 -0.033 0.000 0.861 552 R HN 0.097 nan 8.270 nan 0.000 0.440 553 V N 1.998 121.901 119.914 -0.018 0.000 2.261 553 V HA -0.243 3.877 4.120 0.000 0.000 0.246 553 V C 2.508 178.587 176.094 -0.026 0.000 1.047 553 V CA 1.684 63.968 62.300 -0.027 0.000 1.015 553 V CB -0.532 31.275 31.823 -0.027 0.000 0.642 553 V HN 0.256 nan 8.190 nan 0.000 0.446 554 L N -0.208 121.006 121.223 -0.015 0.000 1.990 554 L HA -0.251 4.089 4.340 0.000 0.000 0.213 554 L C 2.456 179.337 176.870 0.019 0.000 1.072 554 L CA 1.942 56.778 54.840 -0.006 0.000 0.755 554 L CB -0.827 41.236 42.059 0.007 0.000 0.889 554 L HN 0.353 nan 8.230 nan 0.000 0.432 555 D N 0.157 120.585 120.400 0.046 0.000 2.092 555 D HA -0.187 4.453 4.640 0.000 0.000 0.193 555 D C 2.187 178.511 176.300 0.040 0.000 0.994 555 D CA 1.419 55.470 54.000 0.086 0.000 0.828 555 D CB -0.165 40.719 40.800 0.140 0.000 0.963 555 D HN 0.273 nan 8.370 nan 0.000 0.450 556 I N 0.348 120.925 120.570 0.011 0.000 2.315 556 I HA -0.147 4.023 4.170 0.000 0.000 0.248 556 I C 1.212 177.330 176.117 0.002 0.000 1.117 556 I CA 0.198 61.500 61.300 0.004 0.000 1.404 556 I CB -0.007 37.983 38.000 -0.016 0.000 1.071 556 I HN -0.060 nan 8.210 nan 0.000 0.419 557 L N 0.000 121.217 121.223 -0.011 0.000 2.949 557 L HA 0.000 4.340 4.340 0.000 0.000 0.249 557 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 557 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502