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 1qiu_1_F DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGNKNDDK LTLWTTPDPS PNCRIHSDND DATA SEQUENCE CKFTLVLTKC GSQVLATVAA LAVSGDLSSM TGTVASVSIF LRFDQNGVLM DATA SEQUENCE ENSSLKKHYW NFRNGNSTNA NPYTNAVGFM PNLLAYPKTQ SQTAKNNIVS DATA SEQUENCE QVYLHGDKTK PMILTITLNG TSESTETSEV STYSMSFTWS WESGKYTTET DATA SEQUENCE FATNSYTFSY IAQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.185 176.094 0.151 0.000 1.182 319 V CA 0.000 62.362 62.300 0.103 0.000 1.235 319 V CB 0.000 31.912 31.823 0.149 0.000 1.184 320 S N 5.312 121.088 115.700 0.126 0.000 2.585 320 S HA 0.897 5.367 4.470 0.000 0.000 0.277 320 S C -0.594 174.120 174.600 0.190 0.000 1.241 320 S CA -0.570 57.716 58.200 0.144 0.000 1.041 320 S CB 2.041 65.287 63.200 0.077 0.000 0.987 320 S HN 0.682 nan 8.310 nan 0.000 0.512 321 I N 0.731 121.446 120.570 0.242 0.000 2.828 321 I HA 0.442 4.613 4.170 0.000 0.000 0.302 321 I C -0.948 175.230 176.117 0.102 0.000 1.101 321 I CA -1.015 60.373 61.300 0.147 0.000 1.031 321 I CB 2.465 40.502 38.000 0.061 0.000 1.231 321 I HN 0.694 nan 8.210 nan 0.000 0.427 322 K N 4.944 125.368 120.400 0.039 0.000 2.231 322 K HA 0.255 4.575 4.320 0.000 0.000 0.255 322 K C 0.401 177.013 176.600 0.021 0.000 1.108 322 K CA -0.025 56.281 56.287 0.032 0.000 0.997 322 K CB 0.314 32.824 32.500 0.016 0.000 1.549 322 K HN 0.355 nan 8.250 nan 0.000 0.419 323 K N 0.434 120.861 120.400 0.044 0.000 2.442 323 K HA -0.083 4.237 4.320 0.000 0.000 0.198 323 K C 0.862 177.476 176.600 0.023 0.000 1.044 323 K CA 1.283 57.592 56.287 0.036 0.000 0.948 323 K CB 0.150 32.692 32.500 0.071 0.000 0.762 323 K HN 0.578 nan 8.250 nan 0.000 0.472 324 S N -0.627 115.086 115.700 0.021 0.000 2.593 324 S HA 0.092 4.562 4.470 0.000 0.000 0.217 324 S C 0.929 175.534 174.600 0.009 0.000 0.966 324 S CA -0.250 57.959 58.200 0.015 0.000 0.914 324 S CB 0.462 63.672 63.200 0.016 0.000 0.776 324 S HN -0.067 nan 8.310 nan 0.000 0.523 325 S N 1.066 116.769 115.700 0.005 0.000 2.711 325 S HA 0.575 5.045 4.470 0.000 0.000 0.247 325 S C 0.831 175.428 174.600 -0.004 0.000 1.079 325 S CA -0.214 57.986 58.200 -0.000 0.000 1.050 325 S CB 0.386 63.586 63.200 -0.001 0.000 0.885 325 S HN 0.947 nan 8.310 nan 0.000 0.498 326 G N 1.886 110.685 108.800 -0.003 0.000 2.212 326 G HA2 -0.210 3.750 3.960 0.000 0.000 0.255 326 G HA3 -0.210 3.750 3.960 0.000 0.000 0.255 326 G C -0.366 174.527 174.900 -0.010 0.000 1.062 326 G CA -0.155 44.944 45.100 -0.001 0.000 0.815 326 G HN 0.497 nan 8.290 nan 0.000 0.497 327 L N -0.395 120.808 121.223 -0.033 0.000 2.464 327 L HA 0.644 4.984 4.340 0.000 0.000 0.266 327 L C -0.494 176.306 176.870 -0.117 0.000 0.965 327 L CA -1.124 53.662 54.840 -0.090 0.000 0.833 327 L CB 2.299 44.279 42.059 -0.132 0.000 1.296 327 L HN 0.169 nan 8.230 nan 0.000 0.405 328 N N 1.128 119.732 118.700 -0.160 0.000 2.647 328 N HA 0.559 5.299 4.740 0.000 0.000 0.266 328 N C -1.699 173.676 175.510 -0.225 0.000 1.373 328 N CA -0.480 52.508 53.050 -0.103 0.000 0.807 328 N CB 2.277 40.775 38.487 0.019 0.000 1.513 328 N HN 0.209 nan 8.380 nan 0.000 0.505 329 F N 0.493 120.448 119.950 0.009 0.000 2.420 329 F HA 0.355 4.882 4.527 -0.000 0.000 0.342 329 F C 0.279 176.080 175.800 0.001 0.000 1.113 329 F CA -0.475 57.527 58.000 0.002 0.000 1.059 329 F CB 1.115 40.116 39.000 0.001 0.000 1.128 329 F HN 0.059 nan 8.300 nan 0.000 0.475 330 D N 4.153 124.640 120.400 0.146 0.000 2.453 330 D HA 0.169 4.809 4.640 0.000 0.000 0.238 330 D C -0.258 176.090 176.300 0.081 0.000 1.088 330 D CA -0.101 53.950 54.000 0.085 0.000 0.854 330 D CB 0.788 41.606 40.800 0.029 0.000 1.076 330 D HN 0.532 nan 8.370 nan 0.000 0.533 331 N N 1.738 120.483 118.700 0.075 0.000 2.747 331 N HA -0.185 4.555 4.740 0.000 0.000 0.249 331 N C -0.290 175.260 175.510 0.067 0.000 1.107 331 N CA 1.184 54.265 53.050 0.051 0.000 0.707 331 N CB -1.221 37.285 38.487 0.031 0.000 1.054 331 N HN 0.558 nan 8.380 nan 0.000 0.555 332 T N -3.035 111.588 114.554 0.114 0.000 5.043 332 T HA -0.169 4.181 4.350 0.000 0.000 0.285 332 T C 0.052 174.895 174.700 0.237 0.000 1.739 332 T CA 1.196 63.379 62.100 0.138 0.000 3.014 332 T CB -1.526 67.363 68.868 0.035 0.000 1.463 332 T HN 0.898 nan 8.240 nan 0.000 1.007 333 A N 0.642 123.593 122.820 0.218 0.000 2.331 333 A HA 0.785 5.105 4.320 0.000 0.000 0.320 333 A C 0.218 177.821 177.584 0.031 0.000 1.138 333 A CA -0.738 51.373 52.037 0.124 0.000 0.790 333 A CB 0.897 19.920 19.000 0.038 0.000 1.206 333 A HN 0.522 nan 8.150 nan 0.000 0.470 334 I N 1.920 122.448 120.570 -0.069 0.000 2.598 334 I HA 0.293 4.463 4.170 0.000 0.000 0.284 334 I C 0.751 176.748 176.117 -0.200 0.000 1.140 334 I CA 0.655 61.776 61.300 -0.299 0.000 1.420 334 I CB 0.757 38.622 38.000 -0.226 0.000 1.387 334 I HN 0.742 nan 8.210 nan 0.000 0.553 335 A N 7.484 130.170 122.820 -0.224 0.000 2.539 335 A HA 0.702 5.022 4.320 0.000 0.000 0.296 335 A C -0.676 176.854 177.584 -0.091 0.000 1.073 335 A CA -0.652 51.298 52.037 -0.145 0.000 0.700 335 A CB 1.203 20.129 19.000 -0.123 0.000 1.296 335 A HN 0.595 nan 8.150 nan 0.000 0.405 336 I N 2.048 122.611 120.570 -0.012 0.000 2.396 336 I HA 0.091 4.261 4.170 0.000 0.000 0.289 336 I C 0.616 176.855 176.117 0.204 0.000 1.056 336 I CA 0.010 61.372 61.300 0.103 0.000 1.365 336 I CB 0.766 38.892 38.000 0.210 0.000 1.407 336 I HN 0.737 nan 8.210 nan 0.000 0.509 337 N N 6.084 124.844 118.700 0.100 0.000 2.439 337 N HA 0.352 5.092 4.740 0.000 0.000 0.243 337 N C -0.381 175.169 175.510 0.066 0.000 1.088 337 N CA -0.422 52.683 53.050 0.092 0.000 0.940 337 N CB 0.617 39.126 38.487 0.038 0.000 1.180 337 N HN 0.727 nan 8.380 nan 0.000 0.505 338 A N 2.654 125.508 122.820 0.057 0.000 2.327 338 A HA 0.650 4.970 4.320 0.000 0.000 0.283 338 A C 0.571 178.110 177.584 -0.075 0.000 1.127 338 A CA -0.335 51.646 52.037 -0.094 0.000 0.810 338 A CB 1.160 19.922 19.000 -0.397 0.000 1.066 338 A HN 0.704 nan 8.150 nan 0.000 0.492 339 G N 0.393 109.145 108.800 -0.079 0.000 3.212 339 G HA2 0.506 4.466 3.960 0.000 0.000 0.188 339 G HA3 0.506 4.466 3.960 0.000 0.000 0.188 339 G C -0.647 174.214 174.900 -0.064 0.000 1.254 339 G CA -0.913 44.155 45.100 -0.054 0.000 0.957 339 G HN 0.748 nan 8.290 nan 0.000 0.596 340 K N 0.009 120.383 120.400 -0.043 0.000 2.489 340 K HA 0.356 4.676 4.320 0.000 0.000 0.278 340 K C 1.100 177.673 176.600 -0.045 0.000 1.000 340 K CA 1.176 57.439 56.287 -0.040 0.000 1.012 340 K CB 0.580 33.063 32.500 -0.028 0.000 0.903 340 K HN 1.150 nan 8.250 nan 0.000 0.485 341 G N 1.741 110.514 108.800 -0.044 0.000 2.184 341 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 341 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 341 G C -0.150 174.721 174.900 -0.049 0.000 0.975 341 G CA 0.063 45.140 45.100 -0.040 0.000 0.642 341 G HN 0.440 nan 8.290 nan 0.000 0.536 342 L N -1.264 119.908 121.223 -0.085 0.000 2.415 342 L HA 0.926 5.266 4.340 0.000 0.000 0.256 342 L C -0.056 176.676 176.870 -0.230 0.000 1.010 342 L CA -0.978 53.781 54.840 -0.136 0.000 0.826 342 L CB 2.390 44.359 42.059 -0.150 0.000 1.405 342 L HN 0.210 nan 8.230 nan 0.000 0.410 343 E N 0.035 120.034 120.200 -0.336 0.000 2.429 343 E HA 0.404 4.754 4.350 0.000 0.000 0.277 343 E C -1.938 174.326 176.600 -0.559 0.000 1.130 343 E CA -0.782 55.317 56.400 -0.501 0.000 0.875 343 E CB 1.943 31.516 29.700 -0.212 0.000 1.443 343 E HN 0.193 nan 8.360 nan 0.000 0.444 344 F N 1.113 121.065 119.950 0.004 0.000 2.420 344 F HA 0.236 4.763 4.527 -0.000 0.000 0.342 344 F C 0.518 176.317 175.800 -0.002 0.000 1.113 344 F CA -0.781 57.217 58.000 -0.003 0.000 1.059 344 F CB 0.779 39.775 39.000 -0.006 0.000 1.128 344 F HN 0.133 nan 8.300 nan 0.000 0.475 345 D N 2.195 122.694 120.400 0.165 0.000 2.367 345 D HA -0.006 4.634 4.640 0.000 0.000 0.255 345 D C 0.897 177.246 176.300 0.080 0.000 1.300 345 D CA 0.273 54.322 54.000 0.082 0.000 0.959 345 D CB 0.561 41.383 40.800 0.036 0.000 1.064 345 D HN 0.679 nan 8.370 nan 0.000 0.509 346 T N 0.341 114.940 114.554 0.075 0.000 3.312 346 T HA 0.143 4.494 4.350 0.000 0.000 0.251 346 T C 0.521 175.241 174.700 0.035 0.000 1.012 346 T CA -0.468 61.665 62.100 0.056 0.000 0.925 346 T CB -0.062 68.842 68.868 0.060 0.000 1.049 346 T HN 0.171 nan 8.240 nan 0.000 0.583 347 N N 0.677 119.394 118.700 0.028 0.000 2.241 347 N HA 0.112 4.852 4.740 0.000 0.000 0.238 347 N C -0.327 175.189 175.510 0.010 0.000 1.244 347 N CA -0.193 52.868 53.050 0.018 0.000 0.880 347 N CB 1.143 39.642 38.487 0.019 0.000 1.179 347 N HN 0.317 nan 8.380 nan 0.000 0.513 348 T N 0.147 114.706 114.554 0.009 0.000 2.868 348 T HA 0.136 4.486 4.350 0.000 0.000 0.292 348 T C 1.492 176.192 174.700 0.000 0.000 1.028 348 T CA -0.059 62.041 62.100 0.001 0.000 1.059 348 T CB 1.532 70.401 68.868 0.001 0.000 0.991 348 T HN -0.034 nan 8.240 nan 0.000 0.531 349 S N 1.090 116.788 115.700 -0.003 0.000 2.399 349 S HA -0.108 4.362 4.470 0.000 0.000 0.231 349 S C 1.591 176.189 174.600 -0.003 0.000 1.022 349 S CA 1.087 59.285 58.200 -0.002 0.000 0.983 349 S CB -0.167 63.031 63.200 -0.004 0.000 0.803 349 S HN 0.717 nan 8.310 nan 0.000 0.480 350 E N 1.031 121.228 120.200 -0.005 0.000 2.437 350 E HA 0.200 4.550 4.350 0.000 0.000 0.189 350 E C -0.034 176.561 176.600 -0.008 0.000 1.054 350 E CA -0.125 56.270 56.400 -0.008 0.000 0.874 350 E CB 0.225 29.919 29.700 -0.011 0.000 1.011 350 E HN 0.184 nan 8.360 nan 0.000 0.474 351 S N 2.360 118.057 115.700 -0.004 0.000 2.652 351 S HA 0.163 4.633 4.470 0.000 0.000 0.270 351 S C -1.401 173.198 174.600 -0.002 0.000 1.243 351 S CA -1.063 57.136 58.200 -0.002 0.000 0.999 351 S CB 0.900 64.105 63.200 0.008 0.000 0.973 351 S HN 0.150 nan 8.310 nan 0.000 0.544 352 P HA 0.137 nan 4.420 nan 0.000 0.253 352 P C -0.190 177.097 177.300 -0.022 0.000 1.260 352 P CA 0.287 63.384 63.100 -0.005 0.000 0.800 352 P CB 0.199 31.899 31.700 0.000 0.000 1.162 353 D N 0.543 120.929 120.400 -0.023 0.000 2.162 353 D HA 0.045 4.685 4.640 0.000 0.000 0.203 353 D C 0.976 177.247 176.300 -0.048 0.000 0.967 353 D CA 0.927 54.907 54.000 -0.034 0.000 0.840 353 D CB 0.518 41.303 40.800 -0.025 0.000 0.972 353 D HN 0.323 nan 8.370 nan 0.000 0.482 354 I N 2.236 122.783 120.570 -0.039 0.000 2.495 354 I HA 0.157 4.327 4.170 0.000 0.000 0.277 354 I C -0.844 175.254 176.117 -0.033 0.000 1.045 354 I CA -0.578 60.695 61.300 -0.045 0.000 1.135 354 I CB 0.985 38.966 38.000 -0.032 0.000 1.241 354 I HN -0.290 nan 8.210 nan 0.000 0.469 355 N N 7.477 126.147 118.700 -0.050 0.000 2.444 355 N HA 0.449 5.189 4.740 0.000 0.000 0.262 355 N C -2.551 172.985 175.510 0.044 0.000 0.974 355 N CA -1.351 51.702 53.050 0.005 0.000 0.933 355 N CB 1.543 40.047 38.487 0.028 0.000 1.137 355 N HN 0.202 nan 8.380 nan 0.000 0.498 356 P HA 0.256 nan 4.420 nan 0.000 0.275 356 P C -0.092 177.342 177.300 0.223 0.000 1.266 356 P CA -0.481 62.677 63.100 0.096 0.000 0.793 356 P CB 1.130 32.854 31.700 0.040 0.000 1.074 357 I N 0.539 121.232 120.570 0.204 0.000 2.312 357 I HA 0.267 4.437 4.170 0.000 0.000 0.290 357 I C -0.005 176.132 176.117 0.034 0.000 1.008 357 I CA -0.620 60.791 61.300 0.185 0.000 1.226 357 I CB 0.376 38.488 38.000 0.186 0.000 1.371 357 I HN 0.301 nan 8.210 nan 0.000 0.468 358 K N 4.572 124.963 120.400 -0.014 0.000 2.354 358 K HA 0.569 4.889 4.320 0.000 0.000 0.238 358 K C -0.332 176.257 176.600 -0.018 0.000 1.068 358 K CA -0.725 55.545 56.287 -0.029 0.000 0.925 358 K CB 0.644 33.114 32.500 -0.049 0.000 1.286 358 K HN 0.318 nan 8.250 nan 0.000 0.500 359 T N -0.543 114.051 114.554 0.066 0.000 2.907 359 T HA 0.350 4.700 4.350 0.000 0.000 0.284 359 T C -0.886 173.874 174.700 0.101 0.000 1.004 359 T CA -0.780 61.367 62.100 0.078 0.000 1.063 359 T CB 0.496 69.437 68.868 0.122 0.000 0.992 359 T HN 0.536 nan 8.240 nan 0.000 0.483 360 K N 5.289 125.701 120.400 0.021 0.000 2.250 360 K HA 0.479 4.799 4.320 0.000 0.000 0.280 360 K C -0.193 176.402 176.600 -0.010 0.000 1.098 360 K CA -0.637 55.654 56.287 0.007 0.000 0.916 360 K CB -0.487 31.993 32.500 -0.033 0.000 1.209 360 K HN 0.624 nan 8.250 nan 0.000 0.461 361 I N 0.314 120.872 120.570 -0.019 0.000 2.693 361 I HA 0.862 5.032 4.170 0.000 0.000 0.303 361 I C 0.070 176.143 176.117 -0.073 0.000 1.025 361 I CA -0.924 60.324 61.300 -0.087 0.000 1.086 361 I CB 2.356 40.216 38.000 -0.233 0.000 1.268 361 I HN 0.542 nan 8.210 nan 0.000 0.440 362 G N 2.170 110.925 108.800 -0.075 0.000 3.247 362 G HA2 0.400 4.360 3.960 0.000 0.000 0.199 362 G HA3 0.400 4.360 3.960 0.000 0.000 0.199 362 G C -0.955 173.908 174.900 -0.061 0.000 1.172 362 G CA -0.772 44.294 45.100 -0.055 0.000 0.844 362 G HN 0.650 nan 8.290 nan 0.000 0.619 363 S N -0.254 115.419 115.700 -0.045 0.000 2.573 363 S HA 0.349 4.819 4.470 0.000 0.000 0.297 363 S C 1.453 176.023 174.600 -0.050 0.000 1.280 363 S CA 1.529 59.703 58.200 -0.044 0.000 1.061 363 S CB 0.474 63.653 63.200 -0.036 0.000 0.812 363 S HN 2.125 nan 8.310 nan 0.000 0.500 364 G N 2.336 111.105 108.800 -0.051 0.000 2.253 364 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 364 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 364 G C 0.046 174.915 174.900 -0.051 0.000 0.998 364 G CA 0.182 45.253 45.100 -0.049 0.000 0.621 364 G HN 0.653 nan 8.290 nan 0.000 0.524 365 I N 0.598 121.122 120.570 -0.077 0.000 2.646 365 I HA 0.671 4.841 4.170 0.000 0.000 0.299 365 I C -0.540 175.474 176.117 -0.172 0.000 1.036 365 I CA -0.927 60.305 61.300 -0.114 0.000 1.074 365 I CB 2.069 39.985 38.000 -0.141 0.000 1.258 365 I HN 0.089 nan 8.210 nan 0.000 0.430 366 D N 2.476 122.757 120.400 -0.198 0.000 2.626 366 D HA 0.383 5.023 4.640 0.000 0.000 0.278 366 D C -1.675 174.454 176.300 -0.286 0.000 1.211 366 D CA -0.333 53.533 54.000 -0.222 0.000 0.903 366 D CB 2.243 43.008 40.800 -0.058 0.000 1.408 366 D HN 0.183 nan 8.370 nan 0.000 0.454 367 Y N 0.514 120.822 120.300 0.013 0.000 2.488 367 Y HA 0.317 4.867 4.550 0.000 0.000 0.325 367 Y C 1.016 176.919 175.900 0.005 0.000 1.204 367 Y CA -0.540 57.563 58.100 0.006 0.000 1.229 367 Y CB 0.829 39.290 38.460 0.002 0.000 1.274 367 Y HN 0.258 nan 8.280 nan 0.000 0.493 368 N N 0.090 118.917 118.700 0.211 0.000 2.458 368 N HA 0.062 4.802 4.740 0.000 0.000 0.271 368 N C 0.442 175.997 175.510 0.076 0.000 1.210 368 N CA -0.499 52.610 53.050 0.098 0.000 0.978 368 N CB 0.873 39.395 38.487 0.058 0.000 1.206 368 N HN 0.620 nan 8.380 nan 0.000 0.536 369 E N 0.569 120.795 120.200 0.042 0.000 2.285 369 E HA -0.128 4.222 4.350 0.000 0.000 0.194 369 E C 0.548 177.154 176.600 0.010 0.000 0.997 369 E CA 0.728 57.144 56.400 0.026 0.000 0.845 369 E CB -0.266 29.446 29.700 0.020 0.000 0.782 369 E HN 0.555 nan 8.360 nan 0.000 0.491 370 N N -0.184 118.522 118.700 0.010 0.000 2.398 370 N HA -0.020 4.720 4.740 0.000 0.000 0.188 370 N C 0.982 176.489 175.510 -0.006 0.000 1.122 370 N CA 0.910 53.960 53.050 -0.001 0.000 0.866 370 N CB 0.466 38.951 38.487 -0.003 0.000 0.970 370 N HN 0.149 nan 8.380 nan 0.000 0.462 371 G N -1.285 107.514 108.800 -0.000 0.000 2.195 371 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 371 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 371 G C 0.309 175.236 174.900 0.045 0.000 0.984 371 G CA 0.233 45.314 45.100 -0.032 0.000 0.633 371 G HN 0.669 nan 8.290 nan 0.000 0.525 372 A N 0.354 123.217 122.820 0.073 0.000 2.332 372 A HA 0.767 5.087 4.320 0.000 0.000 0.258 372 A C 0.635 178.322 177.584 0.171 0.000 1.087 372 A CA 0.239 52.332 52.037 0.093 0.000 0.802 372 A CB 0.305 19.322 19.000 0.029 0.000 1.042 372 A HN 0.546 nan 8.150 nan 0.000 0.489 373 M N 1.752 121.427 119.600 0.125 0.000 2.144 373 M HA 0.412 4.892 4.480 0.000 0.000 0.356 373 M C -0.306 175.987 176.300 -0.011 0.000 1.217 373 M CA 0.142 55.470 55.300 0.048 0.000 1.087 373 M CB 0.476 33.078 32.600 0.003 0.000 1.609 373 M HN 0.650 nan 8.290 nan 0.000 0.467 374 I N -0.966 119.588 120.570 -0.027 0.000 2.892 374 I HA 0.596 4.766 4.170 0.000 0.000 0.306 374 I C -0.229 175.915 176.117 0.045 0.000 1.078 374 I CA -0.782 60.514 61.300 -0.007 0.000 1.032 374 I CB 2.196 40.193 38.000 -0.006 0.000 1.229 374 I HN 0.394 nan 8.210 nan 0.000 0.435 375 T N 2.734 117.382 114.554 0.157 0.000 2.832 375 T HA 0.165 4.515 4.350 0.000 0.000 0.296 375 T C -0.132 174.662 174.700 0.156 0.000 0.968 375 T CA -0.340 61.842 62.100 0.137 0.000 1.107 375 T CB 0.302 69.264 68.868 0.156 0.000 0.916 375 T HN 0.691 nan 8.240 nan 0.000 0.517 376 K N 5.873 126.295 120.400 0.035 0.000 2.315 376 K HA 0.324 4.644 4.320 0.000 0.000 0.291 376 K C -0.555 176.010 176.600 -0.059 0.000 1.074 376 K CA -0.309 55.979 56.287 0.002 0.000 0.936 376 K CB 0.039 32.524 32.500 -0.025 0.000 1.049 376 K HN 0.565 nan 8.250 nan 0.000 0.471 377 L N 3.525 124.680 121.223 -0.114 0.000 2.309 377 L HA 0.508 4.848 4.340 0.000 0.000 0.282 377 L C 0.834 177.614 176.870 -0.149 0.000 1.036 377 L CA -0.763 53.956 54.840 -0.201 0.000 0.806 377 L CB 1.738 43.545 42.059 -0.419 0.000 1.220 377 L HN 0.779 nan 8.230 nan 0.000 0.429 378 G N 0.888 109.603 108.800 -0.141 0.000 3.008 378 G HA2 0.650 4.610 3.960 0.000 0.000 0.181 378 G HA3 0.650 4.610 3.960 0.000 0.000 0.181 378 G C -0.737 174.080 174.900 -0.138 0.000 1.309 378 G CA -0.467 44.561 45.100 -0.119 0.000 1.009 378 G HN 0.719 nan 8.290 nan 0.000 0.584 379 A N -1.348 121.390 122.820 -0.136 0.000 2.524 379 A HA 0.513 4.833 4.320 0.000 0.000 0.250 379 A C 1.374 178.866 177.584 -0.154 0.000 1.078 379 A CA 1.386 53.329 52.037 -0.156 0.000 0.761 379 A CB -0.497 18.395 19.000 -0.181 0.000 1.012 379 A HN 2.476 nan 8.150 nan 0.000 0.500 380 G N 1.162 109.869 108.800 -0.155 0.000 2.238 380 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 380 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 380 G C -0.024 174.790 174.900 -0.144 0.000 0.996 380 G CA 0.193 45.205 45.100 -0.146 0.000 0.632 380 G HN 0.909 nan 8.290 nan 0.000 0.503 381 L N 0.713 121.838 121.223 -0.163 0.000 2.309 381 L HA 0.885 5.225 4.340 0.000 0.000 0.261 381 L C 0.378 177.105 176.870 -0.239 0.000 1.021 381 L CA -0.394 54.330 54.840 -0.192 0.000 0.823 381 L CB 2.361 44.293 42.059 -0.210 0.000 1.366 381 L HN 0.640 nan 8.230 nan 0.000 0.423 382 S N -0.659 114.872 115.700 -0.282 0.000 2.636 382 S HA 0.660 5.130 4.470 0.000 0.000 0.268 382 S C -1.293 173.100 174.600 -0.345 0.000 1.159 382 S CA -0.864 57.143 58.200 -0.321 0.000 0.815 382 S CB 1.093 64.207 63.200 -0.144 0.000 1.130 382 S HN 0.211 nan 8.310 nan 0.000 0.471 383 F N 1.584 121.518 119.950 -0.027 0.000 2.378 383 F HA 0.654 5.181 4.527 0.000 0.000 0.325 383 F C 1.104 176.892 175.800 -0.020 0.000 1.097 383 F CA -0.433 57.553 58.000 -0.022 0.000 1.079 383 F CB 0.741 39.730 39.000 -0.019 0.000 1.240 383 F HN 0.716 nan 8.300 nan 0.000 0.519 384 D N -0.116 120.418 120.400 0.223 0.000 2.564 384 D HA 0.232 4.872 4.640 0.000 0.000 0.273 384 D C 0.695 177.040 176.300 0.076 0.000 1.192 384 D CA -0.261 53.802 54.000 0.105 0.000 1.080 384 D CB 0.792 41.636 40.800 0.074 0.000 1.160 384 D HN 0.497 nan 8.370 nan 0.000 0.607 385 N N -0.981 117.744 118.700 0.041 0.000 2.142 385 N HA -0.133 4.607 4.740 0.000 0.000 0.186 385 N C 1.253 176.768 175.510 0.009 0.000 1.023 385 N CA 1.142 54.205 53.050 0.022 0.000 0.852 385 N CB -0.021 38.474 38.487 0.014 0.000 0.998 385 N HN 0.221 nan 8.380 nan 0.000 0.424 386 S N -0.343 115.363 115.700 0.011 0.000 2.710 386 S HA 0.279 4.749 4.470 0.000 0.000 0.224 386 S C 1.365 175.958 174.600 -0.012 0.000 0.948 386 S CA -0.030 58.169 58.200 -0.002 0.000 0.949 386 S CB -0.292 62.910 63.200 0.003 0.000 0.778 386 S HN 0.478 nan 8.310 nan 0.000 0.498 387 G N 0.591 109.386 108.800 -0.009 0.000 2.198 387 G HA2 -0.120 3.840 3.960 0.000 0.000 0.260 387 G HA3 -0.120 3.840 3.960 0.000 0.000 0.260 387 G C 0.222 175.158 174.900 0.059 0.000 1.025 387 G CA -0.029 45.033 45.100 -0.062 0.000 0.769 387 G HN 1.247 nan 8.290 nan 0.000 0.507 388 A N -0.489 122.403 122.820 0.120 0.000 2.302 388 A HA 0.755 5.075 4.320 0.000 0.000 0.285 388 A C 0.638 178.352 177.584 0.217 0.000 1.105 388 A CA -0.534 51.585 52.037 0.136 0.000 0.816 388 A CB 0.551 19.592 19.000 0.067 0.000 1.067 388 A HN 0.740 nan 8.150 nan 0.000 0.489 389 I N 2.539 123.204 120.570 0.158 0.000 2.436 389 I HA 0.209 4.379 4.170 0.000 0.000 0.289 389 I C 0.693 176.803 176.117 -0.013 0.000 1.083 389 I CA 0.215 61.543 61.300 0.047 0.000 1.372 389 I CB 0.336 38.337 38.000 0.001 0.000 1.408 389 I HN 0.805 nan 8.210 nan 0.000 0.516 390 T N 3.891 118.416 114.554 -0.050 0.000 2.910 390 T HA 0.651 5.001 4.350 0.000 0.000 0.287 390 T C -0.236 174.413 174.700 -0.085 0.000 1.050 390 T CA -0.878 61.193 62.100 -0.049 0.000 1.011 390 T CB 1.995 70.848 68.868 -0.024 0.000 1.195 390 T HN 0.240 nan 8.240 nan 0.000 0.540 391 I N 1.246 121.773 120.570 -0.072 0.000 2.315 391 I HA 0.624 4.794 4.170 0.000 0.000 0.291 391 I C 0.717 176.785 176.117 -0.081 0.000 1.006 391 I CA 0.056 61.305 61.300 -0.085 0.000 1.265 391 I CB 0.845 38.800 38.000 -0.075 0.000 1.387 391 I HN 1.180 nan 8.210 nan 0.000 0.475 392 G N 4.621 113.363 108.800 -0.097 0.000 2.312 392 G HA2 0.015 3.975 3.960 0.000 0.000 0.347 392 G HA3 0.015 3.975 3.960 0.000 0.000 0.347 392 G C -1.579 173.263 174.900 -0.097 0.000 1.564 392 G CA -0.920 44.126 45.100 -0.089 0.000 0.981 392 G HN 0.645 nan 8.290 nan 0.000 0.678 393 N N 0.190 118.832 118.700 -0.096 0.000 2.664 393 N HA 0.235 4.975 4.740 0.000 0.000 0.268 393 N C 0.979 176.439 175.510 -0.083 0.000 1.222 393 N CA -0.710 52.284 53.050 -0.094 0.000 0.805 393 N CB 1.535 39.952 38.487 -0.117 0.000 1.399 393 N HN 0.484 nan 8.380 nan 0.000 0.547 394 K N 0.599 120.966 120.400 -0.054 0.000 1.984 394 K HA -0.021 4.299 4.320 0.000 0.000 0.209 394 K C 1.185 177.768 176.600 -0.028 0.000 1.046 394 K CA 0.938 57.204 56.287 -0.035 0.000 0.934 394 K CB 0.032 32.526 32.500 -0.010 0.000 0.717 394 K HN 0.486 nan 8.250 nan 0.000 0.438 395 N N 1.561 120.250 118.700 -0.018 0.000 2.019 395 N HA -0.150 4.590 4.740 0.000 0.000 0.182 395 N C 0.469 175.966 175.510 -0.022 0.000 1.142 395 N CA 0.632 53.679 53.050 -0.005 0.000 0.960 395 N CB -0.848 37.639 38.487 -0.001 0.000 1.003 395 N HN 0.166 nan 8.380 nan 0.000 0.417 396 D N 1.380 121.765 120.400 -0.025 0.000 2.417 396 D HA 0.005 4.645 4.640 0.000 0.000 0.250 396 D C -1.104 175.140 176.300 -0.093 0.000 1.166 396 D CA 0.382 54.358 54.000 -0.041 0.000 0.881 396 D CB 0.240 41.019 40.800 -0.035 0.000 1.164 396 D HN 0.288 nan 8.370 nan 0.000 0.467 397 D N 3.017 123.341 120.400 -0.127 0.000 2.336 397 D HA 0.133 4.773 4.640 0.000 0.000 0.248 397 D C -0.287 175.871 176.300 -0.237 0.000 1.326 397 D CA -0.536 53.354 54.000 -0.183 0.000 0.973 397 D CB 0.590 41.264 40.800 -0.209 0.000 1.255 397 D HN 0.192 nan 8.370 nan 0.000 0.558 398 K N 2.983 123.187 120.400 -0.326 0.000 2.551 398 K HA 0.221 4.541 4.320 0.000 0.000 0.204 398 K C 0.740 177.154 176.600 -0.309 0.000 1.033 398 K CA 0.057 55.972 56.287 -0.620 0.000 1.187 398 K CB 0.592 32.617 32.500 -0.793 0.000 0.900 398 K HN 0.490 nan 8.250 nan 0.000 0.499 399 L N 0.444 121.598 121.223 -0.115 0.000 2.910 399 L HA 0.147 4.487 4.340 0.000 0.000 0.252 399 L C -0.287 176.683 176.870 0.165 0.000 1.195 399 L CA 0.148 55.001 54.840 0.020 0.000 1.003 399 L CB 0.823 42.807 42.059 -0.124 0.000 1.328 399 L HN -0.041 nan 8.230 nan 0.000 0.540 400 T N 1.269 115.873 114.554 0.083 0.000 3.031 400 T HA 0.380 4.730 4.350 0.000 0.000 0.305 400 T C -1.071 173.434 174.700 -0.325 0.000 0.985 400 T CA -0.271 61.760 62.100 -0.115 0.000 1.008 400 T CB 2.449 71.063 68.868 -0.423 0.000 1.005 400 T HN -0.132 nan 8.240 nan 0.000 0.444 401 L N 6.123 127.036 121.223 -0.517 0.000 2.298 401 L HA 0.908 5.248 4.340 0.000 0.000 0.284 401 L C -1.420 175.100 176.870 -0.583 0.000 1.013 401 L CA -0.242 54.066 54.840 -0.888 0.000 0.824 401 L CB 0.383 41.514 42.059 -1.547 0.000 1.221 401 L HN 0.757 nan 8.230 nan 0.000 0.418 402 W N 2.662 123.590 121.300 -0.619 0.000 3.039 402 W HA 0.620 5.280 4.660 0.000 0.000 0.354 402 W C 0.087 176.580 176.519 -0.043 0.000 1.206 402 W CA -0.607 56.578 57.345 -0.266 0.000 1.134 402 W CB 0.204 29.619 29.460 -0.075 0.000 1.493 402 W HN 0.492 nan 8.180 nan 0.000 0.591 403 T N -1.665 113.095 114.554 0.342 0.000 3.086 403 T HA 0.376 4.726 4.350 0.000 0.000 0.250 403 T C 0.570 175.148 174.700 -0.203 0.000 1.074 403 T CA 0.857 63.110 62.100 0.254 0.000 0.988 403 T CB -1.046 67.981 68.868 0.266 0.000 0.988 403 T HN 1.644 nan 8.240 nan 0.000 0.530 404 T N -1.284 112.737 114.554 -0.889 0.000 0.541 404 T HA -0.071 4.279 4.350 0.000 0.000 0.774 404 T C -2.338 171.735 174.700 -1.045 0.000 0.992 404 T CA -0.186 61.027 62.100 -1.478 0.000 4.077 404 T CB -1.546 66.906 68.868 -0.694 0.000 2.303 404 T HN 0.120 nan 8.240 nan 0.000 0.398 405 P HA 0.063 nan 4.420 nan 0.000 0.221 405 P C 0.278 177.396 177.300 -0.305 0.000 1.150 405 P CA 1.884 64.673 63.100 -0.518 0.000 0.800 405 P CB -0.163 31.303 31.700 -0.391 0.000 0.787 406 D N -0.310 119.905 120.400 -0.308 0.000 2.502 406 D HA 0.217 4.858 4.640 0.000 0.000 0.301 406 D C -2.498 173.676 176.300 -0.209 0.000 1.202 406 D CA -2.066 51.811 54.000 -0.205 0.000 0.878 406 D CB 0.410 41.110 40.800 -0.166 0.000 1.062 406 D HN 0.178 nan 8.370 nan 0.000 0.499 407 P HA 0.153 nan 4.420 nan 0.000 0.275 407 P C 0.125 177.366 177.300 -0.099 0.000 1.227 407 P CA -0.180 62.830 63.100 -0.150 0.000 0.781 407 P CB 1.499 33.149 31.700 -0.083 0.000 0.906 408 S N 3.024 118.664 115.700 -0.101 0.000 2.641 408 S HA 0.305 4.775 4.470 0.000 0.000 0.261 408 S C -2.202 172.397 174.600 -0.002 0.000 1.257 408 S CA -0.995 57.172 58.200 -0.056 0.000 0.983 408 S CB -0.891 62.274 63.200 -0.059 0.000 0.990 408 S HN 0.440 nan 8.310 nan 0.000 0.572 409 P HA 0.083 nan 4.420 nan 0.000 0.261 409 P C -0.019 177.316 177.300 0.059 0.000 1.183 409 P CA 0.436 63.556 63.100 0.032 0.000 0.761 409 P CB 0.124 31.839 31.700 0.025 0.000 0.785 410 N N 1.403 120.147 118.700 0.073 0.000 2.036 410 N HA 0.054 4.794 4.740 0.000 0.000 0.228 410 N C -0.616 174.932 175.510 0.064 0.000 1.368 410 N CA 0.058 53.169 53.050 0.101 0.000 0.846 410 N CB -0.187 38.389 38.487 0.149 0.000 1.145 410 N HN 0.311 nan 8.380 nan 0.000 0.502 411 C N 0.598 119.918 119.300 0.033 0.000 2.913 411 C HA 0.764 5.224 4.460 0.000 0.000 0.322 411 C C -1.008 173.936 174.990 -0.077 0.000 1.292 411 C CA -0.713 58.275 59.018 -0.050 0.000 1.649 411 C CB 1.624 29.337 27.740 -0.044 0.000 2.139 411 C HN 0.453 nan 8.230 nan 0.000 0.475 412 R N 3.522 123.932 120.500 -0.151 0.000 2.502 412 R HA 0.559 4.899 4.340 0.000 0.000 0.300 412 R C -0.339 175.875 176.300 -0.142 0.000 0.984 412 R CA -0.474 55.553 56.100 -0.121 0.000 0.882 412 R CB 0.961 31.191 30.300 -0.117 0.000 1.180 412 R HN 0.877 nan 8.270 nan 0.000 0.444 413 I N 1.941 122.472 120.570 -0.064 0.000 2.899 413 I HA 0.019 4.189 4.170 0.000 0.000 0.257 413 I C 1.642 177.799 176.117 0.067 0.000 1.115 413 I CA 0.272 61.551 61.300 -0.036 0.000 1.451 413 I CB 0.113 38.086 38.000 -0.046 0.000 1.251 413 I HN 0.725 nan 8.210 nan 0.000 0.456 414 H N -0.456 118.591 119.070 -0.039 0.000 2.573 414 H HA 0.206 4.762 4.556 0.000 0.000 0.236 414 H C 0.328 175.647 175.328 -0.015 0.000 0.907 414 H CA 0.387 56.424 56.048 -0.018 0.000 1.058 414 H CB 1.083 30.838 29.762 -0.012 0.000 1.417 414 H HN 0.252 nan 8.280 nan 0.000 0.425 415 S N 0.666 116.293 115.700 -0.120 0.000 2.569 415 S HA 0.239 4.709 4.470 0.000 0.000 0.280 415 S C -1.313 173.234 174.600 -0.088 0.000 1.111 415 S CA -1.052 57.037 58.200 -0.185 0.000 0.887 415 S CB 2.519 65.557 63.200 -0.270 0.000 1.095 415 S HN 0.150 nan 8.310 nan 0.000 0.476 416 D N 2.814 123.169 120.400 -0.075 0.000 2.658 416 D HA 0.078 4.718 4.640 0.000 0.000 0.230 416 D C 0.313 176.593 176.300 -0.033 0.000 1.118 416 D CA 1.277 55.248 54.000 -0.049 0.000 0.848 416 D CB -0.363 40.413 40.800 -0.040 0.000 1.160 416 D HN 0.602 nan 8.370 nan 0.000 0.497 417 N N 1.752 120.439 118.700 -0.023 0.000 2.721 417 N HA -0.197 4.543 4.740 0.000 0.000 0.249 417 N C -0.149 175.360 175.510 -0.001 0.000 1.072 417 N CA 0.913 53.961 53.050 -0.004 0.000 0.710 417 N CB -0.789 37.702 38.487 0.008 0.000 0.993 417 N HN 0.614 nan 8.380 nan 0.000 0.547 418 D N -1.570 118.826 120.400 -0.007 0.000 2.342 418 D HA 0.184 4.824 4.640 0.000 0.000 0.221 418 D C 0.557 176.869 176.300 0.021 0.000 1.101 418 D CA -0.211 53.791 54.000 0.005 0.000 0.837 418 D CB -0.170 40.631 40.800 0.002 0.000 0.938 418 D HN 0.359 nan 8.370 nan 0.000 0.508 419 C N 0.094 119.407 119.300 0.022 0.000 2.985 419 C HA 0.534 4.994 4.460 0.000 0.000 0.314 419 C C -1.420 173.609 174.990 0.065 0.000 1.215 419 C CA -0.874 58.173 59.018 0.047 0.000 1.414 419 C CB 1.300 29.066 27.740 0.044 0.000 1.842 419 C HN 0.092 nan 8.230 nan 0.000 0.477 420 K N 3.715 124.161 120.400 0.077 0.000 2.354 420 K HA 0.358 4.678 4.320 0.000 0.000 0.257 420 K C -1.244 175.437 176.600 0.136 0.000 1.062 420 K CA -0.185 56.146 56.287 0.075 0.000 0.971 420 K CB 0.937 33.449 32.500 0.021 0.000 1.305 420 K HN 0.558 nan 8.250 nan 0.000 0.449 421 F N 2.174 122.116 119.950 -0.014 0.000 2.411 421 F HA 0.217 4.744 4.527 0.000 0.000 0.355 421 F C -0.181 175.619 175.800 0.001 0.000 1.117 421 F CA -0.132 57.860 58.000 -0.012 0.000 1.139 421 F CB 1.149 40.132 39.000 -0.029 0.000 1.120 421 F HN 0.194 nan 8.300 nan 0.000 0.493 422 T N 8.047 122.330 114.554 -0.451 0.000 2.770 422 T HA 0.578 4.928 4.350 0.000 0.000 0.283 422 T C -1.440 172.927 174.700 -0.555 0.000 0.988 422 T CA -0.426 61.455 62.100 -0.365 0.000 0.957 422 T CB 0.942 69.694 68.868 -0.194 0.000 0.930 422 T HN 0.528 nan 8.240 nan 0.000 0.443 423 L N 4.912 125.949 121.223 -0.310 0.000 2.476 423 L HA 0.713 5.053 4.340 0.000 0.000 0.269 423 L C -1.557 175.466 176.870 0.254 0.000 0.965 423 L CA -0.578 54.201 54.840 -0.101 0.000 0.845 423 L CB 1.797 43.776 42.059 -0.132 0.000 1.259 423 L HN 0.423 nan 8.230 nan 0.000 0.403 424 V N 6.350 126.416 119.914 0.254 0.000 2.378 424 V HA 0.485 4.605 4.120 0.000 0.000 0.288 424 V C -0.244 175.997 176.094 0.245 0.000 1.016 424 V CA -0.462 62.024 62.300 0.310 0.000 0.840 424 V CB 1.579 33.587 31.823 0.309 0.000 0.994 424 V HN 0.613 nan 8.190 nan 0.000 0.431 425 L N 4.501 125.864 121.223 0.233 0.000 2.280 425 L HA 0.576 4.916 4.340 0.000 0.000 0.287 425 L C 0.056 177.045 176.870 0.199 0.000 1.023 425 L CA -0.070 54.917 54.840 0.244 0.000 0.819 425 L CB 1.698 43.983 42.059 0.376 0.000 1.212 425 L HN 0.560 nan 8.230 nan 0.000 0.420 426 T N 2.879 117.493 114.554 0.100 0.000 2.786 426 T HA 0.215 4.565 4.350 0.000 0.000 0.283 426 T C -0.180 174.483 174.700 -0.062 0.000 0.992 426 T CA -0.585 61.538 62.100 0.038 0.000 0.954 426 T CB 1.488 70.335 68.868 -0.035 0.000 0.934 426 T HN 0.381 nan 8.240 nan 0.000 0.440 427 K N 1.974 122.294 120.400 -0.133 0.000 2.339 427 K HA 0.300 4.620 4.320 0.000 0.000 0.286 427 K C -0.589 175.859 176.600 -0.254 0.000 1.050 427 K CA -0.387 55.684 56.287 -0.359 0.000 0.956 427 K CB 0.219 32.311 32.500 -0.680 0.000 0.990 427 K HN 0.626 nan 8.250 nan 0.000 0.475 428 C N 4.852 124.006 119.300 -0.243 0.000 2.975 428 C HA 0.421 4.881 4.460 0.000 0.000 0.234 428 C C 0.872 175.756 174.990 -0.176 0.000 1.666 428 C CA -0.167 58.741 59.018 -0.183 0.000 1.534 428 C CB -0.920 26.728 27.740 -0.154 0.000 2.642 428 C HN 1.215 nan 8.230 nan 0.000 0.516 429 G N 2.619 111.301 108.800 -0.197 0.000 2.720 429 G HA2 -0.353 3.607 3.960 0.000 0.000 0.293 429 G HA3 -0.353 3.607 3.960 0.000 0.000 0.293 429 G C 1.321 176.120 174.900 -0.168 0.000 1.256 429 G CA 0.756 45.755 45.100 -0.168 0.000 0.974 429 G HN 0.955 nan 8.290 nan 0.000 0.551 430 S N 0.641 116.263 115.700 -0.130 0.000 2.522 430 S HA 0.353 4.823 4.470 0.000 0.000 0.227 430 S C 0.917 175.443 174.600 -0.123 0.000 0.986 430 S CA 1.691 59.826 58.200 -0.109 0.000 0.929 430 S CB 0.206 63.361 63.200 -0.075 0.000 0.769 430 S HN 0.804 nan 8.310 nan 0.000 0.529 431 Q N -0.066 119.634 119.800 -0.166 0.000 2.458 431 Q HA 0.674 5.014 4.340 0.000 0.000 0.282 431 Q C -1.684 174.112 176.000 -0.341 0.000 1.106 431 Q CA -0.906 54.763 55.803 -0.223 0.000 0.814 431 Q CB 2.611 31.251 28.738 -0.164 0.000 1.425 431 Q HN 0.083 nan 8.270 nan 0.000 0.437 432 V N 2.008 121.588 119.914 -0.556 0.000 2.417 432 V HA 0.324 4.444 4.120 0.000 0.000 0.291 432 V C -0.939 174.868 176.094 -0.478 0.000 1.024 432 V CA -0.685 61.268 62.300 -0.579 0.000 0.861 432 V CB 1.555 32.849 31.823 -0.882 0.000 0.985 432 V HN 0.517 nan 8.190 nan 0.000 0.436 433 L N 5.596 126.648 121.223 -0.284 0.000 2.275 433 L HA 0.879 5.219 4.340 0.000 0.000 0.288 433 L C 0.075 176.821 176.870 -0.208 0.000 1.046 433 L CA 0.159 54.862 54.840 -0.228 0.000 0.805 433 L CB 0.942 42.916 42.059 -0.143 0.000 1.193 433 L HN 0.760 nan 8.230 nan 0.000 0.426 434 A N 2.984 125.608 122.820 -0.326 0.000 2.435 434 A HA 0.781 5.101 4.320 0.000 0.000 0.304 434 A C -0.746 176.781 177.584 -0.096 0.000 1.064 434 A CA -0.376 51.505 52.037 -0.261 0.000 0.727 434 A CB 1.766 20.456 19.000 -0.517 0.000 1.284 434 A HN 0.671 nan 8.150 nan 0.000 0.415 435 T N 0.200 114.819 114.554 0.108 0.000 2.886 435 T HA 0.620 4.970 4.350 0.000 0.000 0.292 435 T C -1.466 173.385 174.700 0.252 0.000 1.012 435 T CA -0.392 61.828 62.100 0.201 0.000 0.982 435 T CB 1.099 70.042 68.868 0.125 0.000 1.018 435 T HN 1.688 nan 8.240 nan 0.000 0.451 436 V N 3.116 123.224 119.914 0.324 0.000 2.962 436 V HA 1.011 5.131 4.120 0.000 0.000 0.313 436 V C -1.258 174.923 176.094 0.144 0.000 1.099 436 V CA -0.128 62.265 62.300 0.155 0.000 0.971 436 V CB 1.836 33.769 31.823 0.183 0.000 1.028 436 V HN 1.436 nan 8.190 nan 0.000 0.430 437 A N 3.802 126.617 122.820 -0.009 0.000 2.582 437 A HA 0.977 5.297 4.320 0.000 0.000 0.297 437 A C -0.919 176.644 177.584 -0.035 0.000 1.059 437 A CA 0.019 52.069 52.037 0.021 0.000 0.705 437 A CB 1.415 20.409 19.000 -0.009 0.000 1.279 437 A HN 2.240 nan 8.150 nan 0.000 0.404 438 A N 0.517 123.310 122.820 -0.045 0.000 2.469 438 A HA 0.955 5.275 4.320 0.000 0.000 0.299 438 A C -1.510 176.009 177.584 -0.109 0.000 1.098 438 A CA -0.565 51.482 52.037 0.015 0.000 0.737 438 A CB 1.691 20.774 19.000 0.137 0.000 1.312 438 A HN 2.199 nan 8.150 nan 0.000 0.414 439 L N 0.678 121.901 121.223 -0.000 0.000 2.614 439 L HA 0.721 5.061 4.340 0.000 0.000 0.264 439 L C -0.134 176.767 176.870 0.051 0.000 0.940 439 L CA 0.055 54.879 54.840 -0.026 0.000 0.903 439 L CB 1.439 43.471 42.059 -0.045 0.000 1.306 439 L HN 1.250 nan 8.230 nan 0.000 0.410 440 A N 3.393 126.264 122.820 0.084 0.000 2.371 440 A HA 0.609 4.929 4.320 0.000 0.000 0.257 440 A C 0.536 178.149 177.584 0.047 0.000 1.089 440 A CA 0.229 52.317 52.037 0.085 0.000 0.794 440 A CB 0.819 19.890 19.000 0.118 0.000 1.029 440 A HN 1.590 nan 8.150 nan 0.000 0.488 441 V N -0.870 119.067 119.914 0.037 0.000 3.111 441 V HA 0.357 4.477 4.120 0.000 0.000 0.343 441 V C 0.435 176.541 176.094 0.020 0.000 1.417 441 V CA 0.657 62.971 62.300 0.023 0.000 1.142 441 V CB -0.243 31.589 31.823 0.015 0.000 1.114 441 V HN 0.597 nan 8.190 nan 0.000 0.520 442 S N 0.277 115.993 115.700 0.027 0.000 2.679 442 S HA 0.730 5.200 4.470 0.000 0.000 0.258 442 S C 0.716 175.334 174.600 0.031 0.000 1.068 442 S CA 0.479 58.693 58.200 0.022 0.000 1.115 442 S CB 1.289 64.498 63.200 0.015 0.000 1.078 442 S HN 1.290 nan 8.310 nan 0.000 0.603 443 G N 1.865 110.690 108.800 0.042 0.000 2.328 443 G HA2 0.342 4.302 3.960 0.000 0.000 0.299 443 G HA3 0.342 4.302 3.960 0.000 0.000 0.299 443 G C -2.007 172.930 174.900 0.063 0.000 1.435 443 G CA -0.672 44.457 45.100 0.048 0.000 0.865 443 G HN 0.207 nan 8.290 nan 0.000 0.601 444 D N -0.529 119.908 120.400 0.062 0.000 2.354 444 D HA 0.196 4.836 4.640 0.000 0.000 0.238 444 D C 1.886 178.238 176.300 0.086 0.000 1.250 444 D CA -0.506 53.538 54.000 0.072 0.000 0.911 444 D CB 0.603 41.441 40.800 0.064 0.000 1.163 444 D HN 0.331 nan 8.370 nan 0.000 0.456 445 L N -0.340 120.940 121.223 0.096 0.000 2.129 445 L HA -0.211 4.129 4.340 0.000 0.000 0.212 445 L C 2.476 179.426 176.870 0.133 0.000 1.087 445 L CA 1.551 56.465 54.840 0.124 0.000 0.757 445 L CB -0.571 41.565 42.059 0.129 0.000 0.896 445 L HN 0.513 nan 8.230 nan 0.000 0.434 446 S N -0.499 115.268 115.700 0.112 0.000 2.402 446 S HA -0.147 4.323 4.470 0.000 0.000 0.229 446 S C 2.084 176.727 174.600 0.073 0.000 1.021 446 S CA 1.342 59.597 58.200 0.092 0.000 0.974 446 S CB -0.144 63.102 63.200 0.077 0.000 0.800 446 S HN 0.613 nan 8.310 nan 0.000 0.484 447 S N 0.881 116.632 115.700 0.085 0.000 2.607 447 S HA 0.071 4.541 4.470 0.000 0.000 0.224 447 S C 1.063 175.767 174.600 0.172 0.000 0.969 447 S CA 0.466 58.731 58.200 0.108 0.000 0.927 447 S CB -0.481 62.776 63.200 0.095 0.000 0.772 447 S HN 0.735 nan 8.310 nan 0.000 0.533 448 M N -0.176 119.485 119.600 0.102 0.000 2.848 448 M HA 0.408 4.888 4.480 0.000 0.000 0.420 448 M C 0.465 176.690 176.300 -0.125 0.000 1.304 448 M CA -0.169 55.172 55.300 0.069 0.000 0.844 448 M CB 0.751 33.419 32.600 0.115 0.000 1.451 448 M HN 0.241 nan 8.290 nan 0.000 0.511 449 T N -2.942 111.533 114.554 -0.131 0.000 3.444 449 T HA 0.843 5.193 4.350 0.000 0.000 0.171 449 T C 1.018 175.634 174.700 -0.139 0.000 0.918 449 T CA 0.659 62.688 62.100 -0.119 0.000 0.974 449 T CB 0.457 69.338 68.868 0.022 0.000 1.239 449 T HN 0.817 nan 8.240 nan 0.000 0.300 450 G N 1.189 109.952 108.800 -0.061 0.000 2.545 450 G HA2 -0.080 3.880 3.960 0.000 0.000 0.211 450 G HA3 -0.080 3.880 3.960 0.000 0.000 0.211 450 G C 0.801 175.676 174.900 -0.041 0.000 1.167 450 G CA 0.872 45.940 45.100 -0.054 0.000 1.151 450 G HN 1.511 nan 8.290 nan 0.000 0.581 451 T N 0.209 114.729 114.554 -0.056 0.000 3.317 451 T HA 0.471 4.821 4.350 0.000 0.000 0.250 451 T C 1.987 176.632 174.700 -0.093 0.000 1.106 451 T CA 1.364 63.429 62.100 -0.058 0.000 0.986 451 T CB 0.093 68.929 68.868 -0.053 0.000 1.010 451 T HN 0.865 nan 8.240 nan 0.000 0.560 452 V N 1.605 121.453 119.914 -0.110 0.000 2.245 452 V HA 0.178 4.298 4.120 0.000 0.000 0.233 452 V C 2.100 178.033 176.094 -0.268 0.000 1.028 452 V CA 1.539 63.739 62.300 -0.167 0.000 0.991 452 V CB -1.403 30.323 31.823 -0.162 0.000 0.640 452 V HN 0.970 nan 8.190 nan 0.000 0.461 453 A N 0.066 122.669 122.820 -0.363 0.000 3.420 453 A HA 0.002 4.322 4.320 0.000 0.000 0.226 453 A C 0.445 177.166 177.584 -1.440 0.000 1.320 453 A CA 0.623 52.161 52.037 -0.831 0.000 0.918 453 A CB -1.858 16.779 19.000 -0.605 0.000 1.068 453 A HN 1.850 nan 8.150 nan 0.000 0.665 454 S N -2.258 112.844 115.700 -0.997 0.000 2.595 454 S HA 0.780 5.250 4.470 0.000 0.000 0.270 454 S C -0.930 173.530 174.600 -0.233 0.000 1.145 454 S CA -0.202 57.587 58.200 -0.686 0.000 0.825 454 S CB 2.017 64.995 63.200 -0.371 0.000 1.107 454 S HN 1.644 nan 8.310 nan 0.000 0.461 455 V N 1.307 121.214 119.914 -0.012 0.000 2.686 455 V HA 0.770 4.890 4.120 0.000 0.000 0.306 455 V C -0.601 175.595 176.094 0.170 0.000 1.065 455 V CA -0.375 61.923 62.300 -0.002 0.000 0.894 455 V CB 2.047 33.669 31.823 -0.336 0.000 1.004 455 V HN 0.999 nan 8.190 nan 0.000 0.424 456 S N 4.953 120.728 115.700 0.124 0.000 2.521 456 S HA 0.753 5.223 4.470 0.000 0.000 0.295 456 S C -0.787 173.907 174.600 0.157 0.000 1.098 456 S CA -0.439 57.868 58.200 0.178 0.000 0.999 456 S CB 1.364 64.664 63.200 0.167 0.000 1.034 456 S HN 0.545 nan 8.310 nan 0.000 0.483 457 I N 4.577 125.231 120.570 0.140 0.000 2.468 457 I HA 0.415 4.585 4.170 0.000 0.000 0.285 457 I C -1.330 174.752 176.117 -0.059 0.000 1.039 457 I CA -0.706 60.495 61.300 -0.165 0.000 1.074 457 I CB 1.099 38.914 38.000 -0.308 0.000 1.228 457 I HN 0.558 nan 8.210 nan 0.000 0.436 458 F N 5.982 125.853 119.950 -0.132 0.000 2.508 458 F HA 0.800 5.327 4.527 0.000 0.000 0.325 458 F C -1.116 174.566 175.800 -0.196 0.000 1.090 458 F CA -1.236 56.688 58.000 -0.127 0.000 0.945 458 F CB 0.887 39.812 39.000 -0.125 0.000 1.156 458 F HN 0.085 nan 8.300 nan 0.000 0.463 459 L N 3.829 125.023 121.223 -0.048 0.000 2.333 459 L HA 0.697 5.037 4.340 0.000 0.000 0.280 459 L C -0.557 176.071 176.870 -0.403 0.000 1.004 459 L CA -0.849 53.790 54.840 -0.335 0.000 0.820 459 L CB 1.908 43.766 42.059 -0.336 0.000 1.247 459 L HN 0.589 nan 8.230 nan 0.000 0.416 460 R N 2.464 122.655 120.500 -0.516 0.000 2.534 460 R HA 0.711 5.051 4.340 0.000 0.000 0.301 460 R C -1.488 174.570 176.300 -0.404 0.000 0.961 460 R CA -0.465 55.450 56.100 -0.307 0.000 0.871 460 R CB 1.461 31.708 30.300 -0.089 0.000 1.170 460 R HN 0.230 nan 8.270 nan 0.000 0.446 461 F N 1.223 121.275 119.950 0.170 0.000 2.551 461 F HA 0.307 4.834 4.527 0.000 0.000 0.316 461 F C 0.478 176.402 175.800 0.207 0.000 1.089 461 F CA -1.233 56.905 58.000 0.229 0.000 0.915 461 F CB 1.446 40.655 39.000 0.348 0.000 1.186 461 F HN 0.527 nan 8.300 nan 0.000 0.456 462 D N 0.714 121.343 120.400 0.382 0.000 2.414 462 D HA 0.009 4.649 4.640 0.000 0.000 0.259 462 D C 1.108 177.576 176.300 0.280 0.000 1.269 462 D CA -0.370 53.774 54.000 0.240 0.000 1.028 462 D CB 0.260 41.166 40.800 0.175 0.000 1.093 462 D HN 0.613 nan 8.370 nan 0.000 0.545 463 Q N -0.273 119.633 119.800 0.177 0.000 2.508 463 Q HA -0.174 4.166 4.340 0.000 0.000 0.214 463 Q C 0.077 176.269 176.000 0.319 0.000 0.979 463 Q CA 1.285 57.202 55.803 0.190 0.000 0.911 463 Q CB -0.779 28.017 28.738 0.098 0.000 0.969 463 Q HN 0.597 nan 8.270 nan 0.000 0.504 464 N N -0.370 118.507 118.700 0.295 0.000 2.205 464 N HA 0.212 4.952 4.740 0.000 0.000 0.201 464 N C 0.410 176.110 175.510 0.317 0.000 1.128 464 N CA 0.298 53.514 53.050 0.276 0.000 0.867 464 N CB 0.915 39.530 38.487 0.214 0.000 0.996 464 N HN 0.461 nan 8.380 nan 0.000 0.503 465 G N 0.469 109.496 108.800 0.378 0.000 2.157 465 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 465 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 465 G C -0.040 175.167 174.900 0.511 0.000 0.979 465 G CA -0.221 45.054 45.100 0.291 0.000 0.650 465 G HN 0.130 nan 8.290 nan 0.000 0.529 466 V N 1.748 121.951 119.914 0.482 0.000 2.488 466 V HA 0.480 4.600 4.120 0.000 0.000 0.277 466 V C 1.144 177.539 176.094 0.502 0.000 1.046 466 V CA -0.500 62.005 62.300 0.342 0.000 0.986 466 V CB 1.417 33.282 31.823 0.070 0.000 0.989 466 V HN 0.493 nan 8.190 nan 0.000 0.475 467 L N 6.906 128.463 121.223 0.556 0.000 2.540 467 L HA 0.128 4.468 4.340 0.000 0.000 0.276 467 L C 0.196 177.112 176.870 0.077 0.000 1.212 467 L CA 1.188 56.191 54.840 0.270 0.000 0.893 467 L CB 0.202 42.346 42.059 0.141 0.000 1.138 467 L HN 0.598 nan 8.230 nan 0.000 0.491 468 M N 3.260 122.845 119.600 -0.024 0.000 2.471 468 M HA 0.220 4.700 4.480 0.000 0.000 0.309 468 M C 1.156 177.429 176.300 -0.046 0.000 1.186 468 M CA -0.208 55.085 55.300 -0.011 0.000 1.008 468 M CB 1.353 33.956 32.600 0.005 0.000 1.551 468 M HN 0.695 nan 8.290 nan 0.000 0.477 469 E N 1.316 121.502 120.200 -0.023 0.000 2.150 469 E HA -0.173 4.177 4.350 0.000 0.000 0.193 469 E C 0.399 176.988 176.600 -0.019 0.000 0.985 469 E CA 1.019 57.403 56.400 -0.027 0.000 0.814 469 E CB 0.139 29.829 29.700 -0.016 0.000 0.752 469 E HN 0.655 nan 8.360 nan 0.000 0.466 470 N N 0.984 119.686 118.700 0.004 0.000 3.243 470 N HA 0.023 4.763 4.740 0.000 0.000 0.310 470 N C -1.254 174.329 175.510 0.121 0.000 1.313 470 N CA 0.045 53.130 53.050 0.059 0.000 1.204 470 N CB 0.766 39.279 38.487 0.043 0.000 1.483 470 N HN -0.150 nan 8.380 nan 0.000 0.553 471 S N -0.833 114.869 115.700 0.005 0.000 2.570 471 S HA 0.345 4.815 4.470 0.000 0.000 0.286 471 S C 0.671 175.042 174.600 -0.382 0.000 1.099 471 S CA -0.790 57.325 58.200 -0.142 0.000 0.913 471 S CB 1.865 64.914 63.200 -0.252 0.000 1.085 471 S HN 0.299 nan 8.310 nan 0.000 0.480 472 S N 0.798 116.025 115.700 -0.788 0.000 2.428 472 S HA 0.013 4.483 4.470 0.000 0.000 0.230 472 S C 0.536 174.871 174.600 -0.442 0.000 1.014 472 S CA 0.438 58.181 58.200 -0.763 0.000 0.957 472 S CB -0.222 62.379 63.200 -0.998 0.000 0.784 472 S HN 0.521 nan 8.310 nan 0.000 0.499 473 L N 2.666 123.647 121.223 -0.404 0.000 2.326 473 L HA 0.332 4.672 4.340 0.000 0.000 0.278 473 L C -0.278 176.507 176.870 -0.142 0.000 1.092 473 L CA -0.336 54.358 54.840 -0.245 0.000 0.810 473 L CB 0.540 42.445 42.059 -0.256 0.000 1.153 473 L HN -0.108 nan 8.230 nan 0.000 0.439 474 K N 4.317 124.696 120.400 -0.036 0.000 2.326 474 K HA 0.136 4.456 4.320 0.000 0.000 0.275 474 K C 0.808 177.453 176.600 0.075 0.000 1.018 474 K CA -0.278 56.018 56.287 0.014 0.000 0.962 474 K CB 0.876 33.411 32.500 0.059 0.000 0.953 474 K HN 0.556 nan 8.250 nan 0.000 0.475 475 K N 1.332 121.768 120.400 0.060 0.000 2.057 475 K HA -0.212 4.108 4.320 0.000 0.000 0.207 475 K C 1.833 178.535 176.600 0.169 0.000 1.049 475 K CA 1.336 57.691 56.287 0.113 0.000 0.931 475 K CB -0.257 32.268 32.500 0.043 0.000 0.714 475 K HN 0.620 nan 8.250 nan 0.000 0.440 476 H N -0.314 118.725 119.070 -0.052 0.000 2.266 476 H HA -0.229 4.328 4.556 0.000 0.000 0.286 476 H C 0.405 175.526 175.328 -0.346 0.000 1.102 476 H CA 1.794 57.684 56.048 -0.263 0.000 1.182 476 H CB 0.002 29.524 29.762 -0.400 0.000 1.345 476 H HN 0.188 nan 8.280 nan 0.000 0.485 477 Y N -0.861 119.554 120.300 0.192 0.000 2.839 477 Y HA 0.113 4.663 4.550 0.000 0.000 0.361 477 Y C -0.500 175.560 175.900 0.267 0.000 1.008 477 Y CA -0.350 57.819 58.100 0.116 0.000 1.534 477 Y CB -0.007 38.449 38.460 -0.008 0.000 1.395 477 Y HN 0.312 nan 8.280 nan 0.000 0.534 478 W N 2.741 124.161 121.300 0.199 0.000 2.413 478 W HA 0.451 5.111 4.660 0.000 0.000 0.308 478 W C -1.499 175.156 176.519 0.226 0.000 0.997 478 W CA -0.337 57.143 57.345 0.225 0.000 1.447 478 W CB 0.815 30.415 29.460 0.233 0.000 1.263 478 W HN 0.172 nan 8.180 nan 0.000 0.416 479 N N 2.591 121.185 118.700 -0.177 0.000 3.277 479 N HA 0.377 5.117 4.740 0.000 0.000 0.278 479 N C -1.247 174.005 175.510 -0.429 0.000 1.544 479 N CA -0.540 52.344 53.050 -0.277 0.000 0.869 479 N CB 0.875 39.380 38.487 0.030 0.000 1.584 479 N HN 0.009 nan 8.380 nan 0.000 0.564 480 F N 1.474 121.280 119.950 -0.240 0.000 2.496 480 F HA 0.310 4.837 4.527 0.000 0.000 0.344 480 F C 1.704 177.366 175.800 -0.231 0.000 1.155 480 F CA -0.082 57.715 58.000 -0.339 0.000 1.302 480 F CB 0.274 39.119 39.000 -0.258 0.000 1.159 480 F HN 0.250 nan 8.300 nan 0.000 0.595 481 R N 2.334 122.689 120.500 -0.241 0.000 2.643 481 R HA 0.122 4.462 4.340 0.000 0.000 0.270 481 R C -0.589 175.678 176.300 -0.055 0.000 1.061 481 R CA -0.096 55.796 56.100 -0.347 0.000 1.107 481 R CB 0.266 29.973 30.300 -0.987 0.000 0.999 481 R HN 0.772 nan 8.270 nan 0.000 0.460 482 N N 2.751 121.516 118.700 0.108 0.000 2.653 482 N HA 0.161 4.901 4.740 0.000 0.000 0.261 482 N C -0.188 175.412 175.510 0.149 0.000 1.216 482 N CA 0.706 53.816 53.050 0.099 0.000 0.784 482 N CB 1.263 39.822 38.487 0.120 0.000 1.327 482 N HN 0.969 nan 8.380 nan 0.000 0.539 483 G N 3.702 112.563 108.800 0.103 0.000 2.561 483 G HA2 -0.345 3.615 3.960 0.000 0.000 0.289 483 G HA3 -0.345 3.615 3.960 0.000 0.000 0.289 483 G C 0.337 175.398 174.900 0.268 0.000 1.169 483 G CA 0.121 45.298 45.100 0.129 0.000 0.980 483 G HN 0.613 nan 8.290 nan 0.000 0.550 484 N N 1.308 120.148 118.700 0.232 0.000 2.235 484 N HA 0.327 5.067 4.740 0.000 0.000 0.209 484 N C 0.537 176.135 175.510 0.146 0.000 1.122 484 N CA 0.964 54.161 53.050 0.246 0.000 0.845 484 N CB 0.912 39.446 38.487 0.078 0.000 1.004 484 N HN 0.516 nan 8.380 nan 0.000 0.499 485 S N -0.721 115.129 115.700 0.250 0.000 2.921 485 S HA 0.580 5.050 4.470 0.000 0.000 0.315 485 S C -0.127 174.697 174.600 0.372 0.000 1.087 485 S CA -0.363 57.936 58.200 0.164 0.000 0.877 485 S CB 0.879 64.130 63.200 0.084 0.000 1.340 485 S HN 0.221 nan 8.310 nan 0.000 0.622 486 T N 0.134 114.857 114.554 0.283 0.000 2.927 486 T HA 0.532 4.882 4.350 0.000 0.000 0.286 486 T C -0.492 174.336 174.700 0.214 0.000 1.040 486 T CA -0.888 61.402 62.100 0.317 0.000 1.010 486 T CB 0.551 69.609 68.868 0.317 0.000 1.177 486 T HN 0.470 nan 8.240 nan 0.000 0.546 487 N N -0.002 118.810 118.700 0.186 0.000 2.520 487 N HA 0.305 5.045 4.740 0.000 0.000 0.273 487 N C 1.330 176.922 175.510 0.136 0.000 1.155 487 N CA 0.195 53.337 53.050 0.153 0.000 0.967 487 N CB 1.541 40.134 38.487 0.177 0.000 1.092 487 N HN 0.804 nan 8.380 nan 0.000 0.457 488 A N 3.737 126.626 122.820 0.116 0.000 1.883 488 A HA -0.166 4.154 4.320 0.000 0.000 0.217 488 A C 1.047 178.685 177.584 0.091 0.000 1.186 488 A CA 1.221 53.319 52.037 0.101 0.000 0.624 488 A CB -0.365 18.687 19.000 0.087 0.000 0.822 488 A HN 0.747 nan 8.150 nan 0.000 0.444 489 N N 0.266 119.022 118.700 0.093 0.000 2.472 489 N HA 0.388 5.128 4.740 0.000 0.000 0.277 489 N C -2.991 172.573 175.510 0.090 0.000 1.081 489 N CA -1.915 51.184 53.050 0.082 0.000 0.973 489 N CB 0.647 39.183 38.487 0.082 0.000 1.105 489 N HN 0.013 nan 8.380 nan 0.000 0.470 490 P HA 0.011 nan 4.420 nan 0.000 0.266 490 P C -0.953 176.362 177.300 0.025 0.000 1.195 490 P CA 0.206 63.308 63.100 0.004 0.000 0.768 490 P CB 0.037 31.708 31.700 -0.049 0.000 0.838 491 Y N -0.161 120.118 120.300 -0.035 0.000 2.326 491 Y HA 0.402 4.952 4.550 0.000 0.000 0.333 491 Y C 1.269 177.196 175.900 0.044 0.000 1.240 491 Y CA -0.175 57.921 58.100 -0.007 0.000 1.365 491 Y CB 0.016 38.276 38.460 -0.334 0.000 1.289 491 Y HN 0.459 nan 8.280 nan 0.000 0.548 492 T N -1.955 112.752 114.554 0.256 0.000 3.010 492 T HA 0.253 4.603 4.350 0.000 0.000 0.257 492 T C -0.068 174.799 174.700 0.279 0.000 1.020 492 T CA -0.092 62.102 62.100 0.156 0.000 0.938 492 T CB -0.200 68.742 68.868 0.124 0.000 1.049 492 T HN 0.731 nan 8.240 nan 0.000 0.522 493 N N 0.245 119.231 118.700 0.476 0.000 2.537 493 N HA 0.490 5.230 4.740 0.000 0.000 0.281 493 N C -1.494 174.264 175.510 0.413 0.000 1.097 493 N CA -0.070 53.215 53.050 0.392 0.000 0.964 493 N CB 1.891 40.529 38.487 0.253 0.000 1.588 493 N HN 0.215 nan 8.380 nan 0.000 0.511 494 A N 3.108 126.115 122.820 0.312 0.000 2.573 494 A HA 0.248 4.568 4.320 0.000 0.000 0.269 494 A C 1.091 178.795 177.584 0.200 0.000 0.901 494 A CA -0.131 52.045 52.037 0.232 0.000 1.066 494 A CB -0.201 18.620 19.000 -0.298 0.000 1.221 494 A HN 0.365 nan 8.150 nan 0.000 0.483 495 V N -0.044 119.947 119.914 0.129 0.000 2.688 495 V HA -0.220 3.900 4.120 0.000 0.000 0.256 495 V C 2.641 178.703 176.094 -0.054 0.000 1.084 495 V CA 2.487 64.777 62.300 -0.017 0.000 1.103 495 V CB -0.801 31.051 31.823 0.047 0.000 0.688 495 V HN 0.663 nan 8.190 nan 0.000 0.480 496 G N -0.883 107.925 108.800 0.012 0.000 2.471 496 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 496 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 496 G C 1.211 175.939 174.900 -0.287 0.000 1.125 496 G CA 0.486 45.488 45.100 -0.162 0.000 0.775 496 G HN 0.552 nan 8.290 nan 0.000 0.548 497 F N 0.148 120.043 119.950 -0.092 0.000 2.746 497 F HA 0.414 4.941 4.527 0.000 0.000 0.297 497 F C 1.435 177.253 175.800 0.030 0.000 1.113 497 F CA -0.295 57.681 58.000 -0.040 0.000 1.367 497 F CB -0.026 38.946 39.000 -0.047 0.000 1.111 497 F HN -0.074 nan 8.300 nan 0.000 0.590 498 M N 1.309 120.903 119.600 -0.010 0.000 2.245 498 M HA 0.178 4.658 4.480 0.000 0.000 0.330 498 M C -2.335 174.021 176.300 0.094 0.000 1.098 498 M CA -2.314 52.879 55.300 -0.179 0.000 1.172 498 M CB -0.471 31.555 32.600 -0.956 0.000 1.467 498 M HN -0.269 nan 8.290 nan 0.000 0.454 499 P HA 0.061 nan 4.420 nan 0.000 0.276 499 P C -0.198 177.345 177.300 0.405 0.000 1.230 499 P CA -0.260 63.059 63.100 0.364 0.000 0.776 499 P CB 0.263 32.036 31.700 0.122 0.000 0.888 500 N N 3.497 122.440 118.700 0.406 0.000 2.414 500 N HA -0.042 4.698 4.740 0.000 0.000 0.268 500 N C 0.988 176.596 175.510 0.165 0.000 1.286 500 N CA 0.337 53.497 53.050 0.184 0.000 0.896 500 N CB 0.313 38.809 38.487 0.015 0.000 1.093 500 N HN 0.394 nan 8.380 nan 0.000 0.480 501 L N 4.051 125.410 121.223 0.226 0.000 2.265 501 L HA -0.140 4.200 4.340 0.000 0.000 0.215 501 L C 2.093 178.999 176.870 0.059 0.000 1.117 501 L CA 0.755 55.700 54.840 0.176 0.000 0.782 501 L CB 0.003 42.169 42.059 0.177 0.000 0.914 501 L HN 0.625 nan 8.230 nan 0.000 0.441 502 L N -1.352 119.874 121.223 0.004 0.000 2.179 502 L HA -0.065 4.275 4.340 0.000 0.000 0.208 502 L C 2.692 179.496 176.870 -0.110 0.000 1.096 502 L CA 0.845 55.664 54.840 -0.036 0.000 0.779 502 L CB -0.510 41.529 42.059 -0.033 0.000 0.922 502 L HN 0.208 nan 8.230 nan 0.000 0.443 503 A N -0.720 121.943 122.820 -0.262 0.000 1.898 503 A HA -0.063 4.257 4.320 0.000 0.000 0.214 503 A C 0.244 177.540 177.584 -0.480 0.000 1.183 503 A CA 0.895 52.626 52.037 -0.511 0.000 0.622 503 A CB -0.154 18.272 19.000 -0.957 0.000 0.824 503 A HN 0.383 nan 8.150 nan 0.000 0.444 504 Y N -0.282 120.064 120.300 0.077 0.000 2.787 504 Y HA 0.442 4.992 4.550 0.000 0.000 0.352 504 Y C -2.912 173.025 175.900 0.061 0.000 1.027 504 Y CA -3.994 54.143 58.100 0.062 0.000 1.219 504 Y CB -0.019 38.480 38.460 0.066 0.000 1.110 504 Y HN 0.086 nan 8.280 nan 0.000 0.614 505 P HA 0.059 nan 4.420 nan 0.000 0.272 505 P C -0.049 177.296 177.300 0.075 0.000 1.240 505 P CA -0.631 62.521 63.100 0.086 0.000 0.791 505 P CB 1.029 32.758 31.700 0.047 0.000 0.978 506 K N 0.865 121.292 120.400 0.044 0.000 2.270 506 K HA 0.454 4.774 4.320 0.000 0.000 0.276 506 K C -0.350 176.257 176.600 0.010 0.000 1.023 506 K CA 0.210 56.510 56.287 0.021 0.000 0.955 506 K CB 0.120 32.618 32.500 -0.002 0.000 0.975 506 K HN 0.572 nan 8.250 nan 0.000 0.471 507 T N 1.642 116.196 114.554 -0.001 0.000 2.800 507 T HA 0.062 4.412 4.350 0.000 0.000 0.327 507 T C -1.400 173.288 174.700 -0.021 0.000 1.838 507 T CA -0.637 61.458 62.100 -0.008 0.000 1.024 507 T CB 0.810 69.679 68.868 0.001 0.000 1.755 507 T HN 0.609 nan 8.240 nan 0.000 0.507 508 Q N 1.024 120.809 119.800 -0.025 0.000 2.198 508 Q HA 0.470 4.810 4.340 0.000 0.000 0.209 508 Q C 0.378 176.359 176.000 -0.033 0.000 0.848 508 Q CA -0.271 55.511 55.803 -0.035 0.000 0.974 508 Q CB 0.546 29.262 28.738 -0.038 0.000 1.115 508 Q HN 0.378 nan 8.270 nan 0.000 0.494 509 S N 1.089 116.775 115.700 -0.024 0.000 2.437 509 S HA 0.217 4.687 4.470 0.000 0.000 0.305 509 S C -0.276 174.312 174.600 -0.021 0.000 1.109 509 S CA -0.655 57.532 58.200 -0.021 0.000 1.099 509 S CB 0.650 63.842 63.200 -0.013 0.000 1.004 509 S HN 0.215 nan 8.310 nan 0.000 0.475 510 Q N 4.001 123.785 119.800 -0.027 0.000 2.815 510 Q HA 0.098 4.438 4.340 0.000 0.000 0.235 510 Q C -0.242 175.748 176.000 -0.016 0.000 1.354 510 Q CA 0.122 55.907 55.803 -0.030 0.000 0.953 510 Q CB -0.274 28.439 28.738 -0.042 0.000 1.613 510 Q HN 0.624 nan 8.270 nan 0.000 0.572 511 T N 1.116 115.669 114.554 -0.002 0.000 2.799 511 T HA 0.159 4.509 4.350 0.000 0.000 0.296 511 T C 1.532 176.243 174.700 0.018 0.000 0.947 511 T CA 0.125 62.233 62.100 0.014 0.000 1.141 511 T CB 1.309 70.196 68.868 0.032 0.000 0.891 511 T HN 0.558 nan 8.240 nan 0.000 0.533 512 A N 4.355 127.185 122.820 0.016 0.000 1.915 512 A HA -0.240 4.080 4.320 0.000 0.000 0.220 512 A C 2.264 179.871 177.584 0.038 0.000 1.198 512 A CA 2.035 54.082 52.037 0.017 0.000 0.647 512 A CB -0.598 18.414 19.000 0.020 0.000 0.825 512 A HN 0.834 nan 8.150 nan 0.000 0.456 513 K N -0.662 119.780 120.400 0.071 0.000 2.152 513 K HA -0.220 4.100 4.320 0.000 0.000 0.206 513 K C 1.491 178.198 176.600 0.179 0.000 1.048 513 K CA 1.753 58.119 56.287 0.132 0.000 0.933 513 K CB -0.261 32.325 32.500 0.143 0.000 0.721 513 K HN 0.525 nan 8.250 nan 0.000 0.447 514 N N 0.537 119.318 118.700 0.134 0.000 2.453 514 N HA -0.072 4.668 4.740 0.000 0.000 0.183 514 N C -0.464 174.983 175.510 -0.106 0.000 1.041 514 N CA 0.746 53.834 53.050 0.064 0.000 0.900 514 N CB 0.001 38.517 38.487 0.048 0.000 0.961 514 N HN 0.282 nan 8.380 nan 0.000 0.443 515 N N -0.724 117.934 118.700 -0.070 0.000 2.471 515 N HA 0.571 5.311 4.740 0.000 0.000 0.288 515 N C -1.048 174.411 175.510 -0.086 0.000 1.220 515 N CA -0.612 52.364 53.050 -0.123 0.000 0.893 515 N CB 2.092 40.514 38.487 -0.109 0.000 1.256 515 N HN -0.132 nan 8.380 nan 0.000 0.534 516 I N 1.043 121.541 120.570 -0.121 0.000 2.500 516 I HA 0.343 4.513 4.170 0.000 0.000 0.286 516 I C -1.313 174.748 176.117 -0.093 0.000 1.063 516 I CA -0.828 60.442 61.300 -0.050 0.000 1.062 516 I CB 1.755 39.747 38.000 -0.014 0.000 1.223 516 I HN 0.126 nan 8.210 nan 0.000 0.435 517 V N 4.625 124.515 119.914 -0.041 0.000 2.487 517 V HA 0.638 4.758 4.120 0.000 0.000 0.298 517 V C -0.191 175.895 176.094 -0.012 0.000 1.028 517 V CA -0.329 61.931 62.300 -0.067 0.000 0.860 517 V CB 1.756 33.544 31.823 -0.058 0.000 0.991 517 V HN 0.792 nan 8.190 nan 0.000 0.427 518 S N 2.758 118.432 115.700 -0.043 0.000 2.618 518 S HA 0.556 5.026 4.470 0.000 0.000 0.277 518 S C -0.990 173.592 174.600 -0.031 0.000 1.138 518 S CA -0.762 57.453 58.200 0.024 0.000 0.844 518 S CB 2.155 65.455 63.200 0.167 0.000 1.127 518 S HN 0.790 nan 8.310 nan 0.000 0.474 519 Q N 1.716 121.508 119.800 -0.013 0.000 2.278 519 Q HA 0.638 4.978 4.340 0.000 0.000 0.257 519 Q C -0.605 175.272 176.000 -0.205 0.000 0.928 519 Q CA -0.580 55.156 55.803 -0.113 0.000 0.932 519 Q CB 0.780 29.450 28.738 -0.113 0.000 1.221 519 Q HN 0.643 nan 8.270 nan 0.000 0.434 520 V N 1.050 120.794 119.914 -0.283 0.000 3.181 520 V HA 0.671 4.791 4.120 0.000 0.000 0.314 520 V C -1.417 174.306 176.094 -0.618 0.000 1.173 520 V CA -0.901 61.248 62.300 -0.251 0.000 1.052 520 V CB 1.394 33.245 31.823 0.047 0.000 1.123 520 V HN 0.741 nan 8.190 nan 0.000 0.454 521 Y N 0.171 120.496 120.300 0.040 0.000 2.442 521 Y HA 0.690 5.240 4.550 0.000 0.000 0.344 521 Y C -0.345 175.458 175.900 -0.162 0.000 0.976 521 Y CA -0.814 57.262 58.100 -0.041 0.000 1.040 521 Y CB 1.895 40.345 38.460 -0.015 0.000 1.228 521 Y HN 0.701 nan 8.280 nan 0.000 0.451 522 L N 4.944 126.055 121.223 -0.187 0.000 2.410 522 L HA 0.235 4.575 4.340 0.000 0.000 0.273 522 L C 0.656 177.357 176.870 -0.282 0.000 1.152 522 L CA 0.487 55.054 54.840 -0.455 0.000 0.855 522 L CB -0.365 41.258 42.059 -0.727 0.000 1.129 522 L HN 0.784 nan 8.230 nan 0.000 0.463 523 H N 3.412 122.339 119.070 -0.238 0.000 3.010 523 H HA -0.206 4.350 4.556 0.000 0.000 0.272 523 H C 1.297 176.567 175.328 -0.096 0.000 1.151 523 H CA 1.065 57.013 56.048 -0.167 0.000 1.159 523 H CB -1.644 28.021 29.762 -0.162 0.000 1.295 523 H HN 1.079 nan 8.280 nan 0.000 0.344 524 G N 0.404 109.221 108.800 0.028 0.000 2.168 524 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 524 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 524 G C -0.037 174.871 174.900 0.012 0.000 0.997 524 G CA 0.557 45.688 45.100 0.050 0.000 0.708 524 G HN 0.655 nan 8.290 nan 0.000 0.520 525 D N 0.694 121.113 120.400 0.031 0.000 2.325 525 D HA 0.246 4.886 4.640 0.000 0.000 0.251 525 D C 1.840 178.133 176.300 -0.011 0.000 1.196 525 D CA -0.014 53.984 54.000 -0.003 0.000 0.866 525 D CB 0.581 41.388 40.800 0.012 0.000 1.101 525 D HN 0.538 nan 8.370 nan 0.000 0.476 526 K N 1.315 121.630 120.400 -0.143 0.000 2.211 526 K HA -0.180 4.140 4.320 0.000 0.000 0.204 526 K C 1.300 177.922 176.600 0.037 0.000 1.047 526 K CA 1.604 57.744 56.287 -0.245 0.000 0.935 526 K CB -0.376 31.982 32.500 -0.237 0.000 0.728 526 K HN 0.360 nan 8.250 nan 0.000 0.452 527 T N -1.432 113.162 114.554 0.065 0.000 3.100 527 T HA 0.102 4.452 4.350 0.000 0.000 0.253 527 T C 0.564 175.378 174.700 0.190 0.000 1.118 527 T CA -0.120 62.052 62.100 0.121 0.000 1.058 527 T CB 0.001 68.919 68.868 0.085 0.000 0.953 527 T HN 0.207 nan 8.240 nan 0.000 0.515 528 K N 2.988 123.483 120.400 0.158 0.000 2.724 528 K HA 0.312 4.632 4.320 0.000 0.000 0.198 528 K C -2.831 173.803 176.600 0.058 0.000 1.099 528 K CA -1.968 54.336 56.287 0.028 0.000 1.025 528 K CB 1.140 33.434 32.500 -0.344 0.000 1.509 528 K HN 0.337 nan 8.250 nan 0.000 0.564 529 P HA 0.162 nan 4.420 nan 0.000 0.274 529 P C -0.444 176.940 177.300 0.140 0.000 1.231 529 P CA -0.150 63.003 63.100 0.088 0.000 0.790 529 P CB 1.116 32.903 31.700 0.146 0.000 0.951 530 M N 1.290 120.903 119.600 0.022 0.000 2.683 530 M HA 0.463 4.943 4.480 0.000 0.000 0.274 530 M C -0.685 175.680 176.300 0.109 0.000 1.272 530 M CA -1.084 54.352 55.300 0.227 0.000 0.833 530 M CB 2.207 35.010 32.600 0.338 0.000 1.708 530 M HN 0.105 nan 8.290 nan 0.000 0.463 531 I N 2.351 123.020 120.570 0.164 0.000 2.441 531 I HA 0.471 4.641 4.170 0.000 0.000 0.295 531 I C -1.070 175.045 176.117 -0.004 0.000 0.994 531 I CA -0.701 60.624 61.300 0.041 0.000 1.144 531 I CB 1.687 39.699 38.000 0.020 0.000 1.314 531 I HN 0.476 nan 8.210 nan 0.000 0.445 532 L N 6.435 127.566 121.223 -0.153 0.000 2.305 532 L HA 0.570 4.910 4.340 0.000 0.000 0.284 532 L C -0.443 176.199 176.870 -0.381 0.000 1.013 532 L CA 0.244 54.843 54.840 -0.401 0.000 0.819 532 L CB 1.531 43.246 42.059 -0.573 0.000 1.227 532 L HN 0.539 nan 8.230 nan 0.000 0.417 533 T N 6.932 121.247 114.554 -0.398 0.000 2.791 533 T HA 0.583 4.933 4.350 0.000 0.000 0.288 533 T C -0.077 174.363 174.700 -0.433 0.000 0.999 533 T CA -0.106 61.797 62.100 -0.328 0.000 0.952 533 T CB 0.454 69.183 68.868 -0.232 0.000 0.938 533 T HN 0.450 nan 8.240 nan 0.000 0.444 534 I N 3.110 123.404 120.570 -0.460 0.000 2.354 534 I HA 0.365 4.535 4.170 0.000 0.000 0.292 534 I C 0.254 176.095 176.117 -0.460 0.000 0.989 534 I CA -0.636 60.292 61.300 -0.620 0.000 1.188 534 I CB 1.666 39.197 38.000 -0.781 0.000 1.342 534 I HN 0.453 nan 8.210 nan 0.000 0.457 535 T N 7.240 121.524 114.554 -0.450 0.000 2.807 535 T HA 0.566 4.916 4.350 0.000 0.000 0.279 535 T C -0.263 174.247 174.700 -0.318 0.000 0.993 535 T CA -0.502 61.410 62.100 -0.312 0.000 0.970 535 T CB 1.238 69.970 68.868 -0.226 0.000 0.950 535 T HN 0.279 nan 8.240 nan 0.000 0.441 536 L N 4.516 125.557 121.223 -0.304 0.000 2.287 536 L HA 0.437 4.777 4.340 0.000 0.000 0.287 536 L C 0.787 177.602 176.870 -0.091 0.000 1.022 536 L CA -0.890 53.770 54.840 -0.301 0.000 0.814 536 L CB 0.606 42.268 42.059 -0.663 0.000 1.217 536 L HN 0.661 nan 8.230 nan 0.000 0.420 537 N N 2.373 121.077 118.700 0.005 0.000 1.188 537 N HA -0.295 4.445 4.740 0.000 0.000 0.128 537 N C 0.973 176.496 175.510 0.023 0.000 0.759 537 N CA 1.641 54.736 53.050 0.076 0.000 0.905 537 N CB -1.276 37.312 38.487 0.168 0.000 1.156 537 N HN 1.008 nan 8.380 nan 0.000 0.553 538 G N -0.629 108.197 108.800 0.044 0.000 2.661 538 G HA2 -0.396 3.564 3.960 0.000 0.000 0.327 538 G HA3 -0.396 3.564 3.960 0.000 0.000 0.327 538 G C 0.977 175.864 174.900 -0.022 0.000 1.320 538 G CA 3.652 48.759 45.100 0.012 0.000 0.997 538 G HN 1.595 nan 8.290 nan 0.000 0.543 539 T N -1.287 113.241 114.554 -0.044 0.000 3.228 539 T HA 0.194 4.544 4.350 0.000 0.000 0.261 539 T C 2.051 176.697 174.700 -0.089 0.000 1.171 539 T CA 1.929 63.989 62.100 -0.067 0.000 1.056 539 T CB -0.369 68.454 68.868 -0.075 0.000 0.938 539 T HN 1.641 nan 8.240 nan 0.000 0.539 540 S N -0.537 115.115 115.700 -0.080 0.000 2.540 540 S HA 0.181 4.651 4.470 0.000 0.000 0.218 540 S C 0.429 174.986 174.600 -0.071 0.000 0.977 540 S CA -0.665 57.479 58.200 -0.093 0.000 0.918 540 S CB -0.034 63.111 63.200 -0.093 0.000 0.806 540 S HN 0.480 nan 8.310 nan 0.000 0.496 541 E N 2.491 122.662 120.200 -0.048 0.000 2.373 541 E HA 0.191 4.541 4.350 0.000 0.000 0.267 541 E C -0.476 176.087 176.600 -0.062 0.000 1.032 541 E CA 0.009 56.390 56.400 -0.031 0.000 0.889 541 E CB 1.334 31.024 29.700 -0.017 0.000 0.984 541 E HN 0.306 nan 8.360 nan 0.000 0.425 542 S N 1.068 116.736 115.700 -0.053 0.000 2.489 542 S HA 0.149 4.619 4.470 0.000 0.000 0.277 542 S C 0.789 175.358 174.600 -0.050 0.000 1.230 542 S CA -0.362 57.797 58.200 -0.068 0.000 1.053 542 S CB 0.380 63.548 63.200 -0.053 0.000 0.955 542 S HN 0.540 nan 8.310 nan 0.000 0.488 543 T N 0.844 115.364 114.554 -0.057 0.000 3.044 543 T HA 0.260 4.610 4.350 0.000 0.000 0.260 543 T C 0.350 175.026 174.700 -0.040 0.000 1.019 543 T CA -0.383 61.691 62.100 -0.044 0.000 0.921 543 T CB -0.122 68.718 68.868 -0.046 0.000 1.053 543 T HN 0.624 nan 8.240 nan 0.000 0.533 544 E N 2.725 122.898 120.200 -0.045 0.000 2.481 544 E HA 0.104 4.454 4.350 0.000 0.000 0.263 544 E C -0.368 176.216 176.600 -0.026 0.000 0.992 544 E CA 0.324 56.701 56.400 -0.038 0.000 0.938 544 E CB 0.248 29.924 29.700 -0.041 0.000 0.933 544 E HN 0.225 nan 8.360 nan 0.000 0.453 545 T N 4.148 118.688 114.554 -0.023 0.000 2.867 545 T HA 0.072 4.422 4.350 0.000 0.000 0.297 545 T C 0.573 175.266 174.700 -0.013 0.000 0.989 545 T CA 0.751 62.841 62.100 -0.017 0.000 1.159 545 T CB 0.071 68.930 68.868 -0.015 0.000 0.928 545 T HN 0.634 nan 8.240 nan 0.000 0.538 546 S N 1.845 117.539 115.700 -0.009 0.000 2.857 546 S HA -0.138 4.332 4.470 0.000 0.000 0.268 546 S C 0.513 175.111 174.600 -0.003 0.000 1.297 546 S CA 0.861 59.058 58.200 -0.005 0.000 1.280 546 S CB -0.705 62.492 63.200 -0.005 0.000 1.562 546 S HN 0.834 nan 8.310 nan 0.000 0.661 547 E N 0.642 120.838 120.200 -0.007 0.000 4.170 547 E HA 0.306 4.656 4.350 0.000 0.000 0.215 547 E C -0.752 175.843 176.600 -0.008 0.000 1.119 547 E CA -0.054 56.343 56.400 -0.005 0.000 1.396 547 E CB 1.076 30.771 29.700 -0.008 0.000 1.182 547 E HN 0.322 nan 8.360 nan 0.000 0.438 548 V N 2.130 122.040 119.914 -0.006 0.000 2.408 548 V HA 0.136 4.256 4.120 0.000 0.000 0.267 548 V C 0.866 176.960 176.094 -0.001 0.000 1.047 548 V CA -0.420 61.874 62.300 -0.010 0.000 0.937 548 V CB 0.823 32.637 31.823 -0.014 0.000 0.999 548 V HN 0.299 nan 8.190 nan 0.000 0.472 549 S N 3.364 119.064 115.700 0.001 0.000 2.632 549 S HA 0.355 4.825 4.470 0.000 0.000 0.267 549 S C 0.813 175.406 174.600 -0.012 0.000 1.276 549 S CA -0.205 58.011 58.200 0.026 0.000 0.998 549 S CB 1.582 64.810 63.200 0.048 0.000 0.953 549 S HN 0.645 nan 8.310 nan 0.000 0.547 550 T N -0.013 114.520 114.554 -0.034 0.000 3.045 550 T HA 0.235 4.585 4.350 0.000 0.000 0.239 550 T C -0.540 173.953 174.700 -0.345 0.000 1.008 550 T CA 0.800 62.742 62.100 -0.262 0.000 1.143 550 T CB -0.293 68.315 68.868 -0.433 0.000 0.894 550 T HN 0.650 nan 8.240 nan 0.000 0.451 551 Y N 1.395 121.825 120.300 0.216 0.000 2.587 551 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 551 Y C 0.238 176.339 175.900 0.334 0.000 1.065 551 Y CA -1.298 56.958 58.100 0.260 0.000 1.126 551 Y CB 1.858 40.484 38.460 0.278 0.000 1.279 551 Y HN 0.159 nan 8.280 nan 0.000 0.489 552 S N 1.268 117.240 115.700 0.453 0.000 2.597 552 S HA 0.793 5.263 4.470 0.000 0.000 0.274 552 S C -1.380 173.323 174.600 0.171 0.000 1.132 552 S CA -1.124 57.255 58.200 0.298 0.000 0.835 552 S CB 1.240 64.511 63.200 0.119 0.000 1.092 552 S HN 0.820 nan 8.310 nan 0.000 0.457 553 M N 0.248 119.906 119.600 0.097 0.000 2.365 553 M HA 0.780 5.260 4.480 0.000 0.000 0.287 553 M C -1.097 175.121 176.300 -0.137 0.000 1.154 553 M CA -0.580 54.674 55.300 -0.077 0.000 0.941 553 M CB 2.111 34.669 32.600 -0.070 0.000 1.704 553 M HN 0.964 nan 8.290 nan 0.000 0.479 554 S N 1.450 116.955 115.700 -0.325 0.000 2.568 554 S HA 0.888 5.358 4.470 0.000 0.000 0.293 554 S C -1.345 172.897 174.600 -0.596 0.000 1.089 554 S CA -0.667 57.391 58.200 -0.237 0.000 0.945 554 S CB 1.435 64.578 63.200 -0.095 0.000 1.077 554 S HN 0.596 nan 8.310 nan 0.000 0.485 555 F N 0.786 120.641 119.950 -0.159 0.000 2.403 555 F HA 0.510 5.037 4.527 0.000 0.000 0.355 555 F C 0.286 175.828 175.800 -0.431 0.000 1.119 555 F CA -0.443 57.321 58.000 -0.394 0.000 1.007 555 F CB 2.184 40.993 39.000 -0.318 0.000 1.194 555 F HN 0.550 nan 8.300 nan 0.000 0.443 556 T N 3.226 117.538 114.554 -0.402 0.000 2.809 556 T HA 0.274 4.624 4.350 0.000 0.000 0.284 556 T C -0.996 173.550 174.700 -0.257 0.000 0.992 556 T CA -0.566 61.410 62.100 -0.207 0.000 0.957 556 T CB 0.782 69.561 68.868 -0.149 0.000 0.942 556 T HN 0.393 nan 8.240 nan 0.000 0.439 557 W N 3.245 124.616 121.300 0.118 0.000 2.478 557 W HA 0.568 5.228 4.660 0.000 0.000 0.318 557 W C 0.426 177.044 176.519 0.164 0.000 1.062 557 W CA -0.769 56.718 57.345 0.236 0.000 1.210 557 W CB 1.567 31.340 29.460 0.521 0.000 1.325 557 W HN 0.695 nan 8.180 nan 0.000 0.496 558 S N 2.509 118.415 115.700 0.343 0.000 2.595 558 S HA 0.832 5.302 4.470 0.000 0.000 0.281 558 S C -1.267 173.513 174.600 0.300 0.000 1.117 558 S CA -0.746 57.463 58.200 0.015 0.000 0.873 558 S CB 2.272 65.397 63.200 -0.124 0.000 1.108 558 S HN 0.560 nan 8.310 nan 0.000 0.477 559 W N -0.303 121.076 121.300 0.132 0.000 2.940 559 W HA 0.755 5.415 4.660 0.000 0.000 0.394 559 W C -1.616 174.913 176.519 0.016 0.000 1.155 559 W CA -1.043 56.379 57.345 0.129 0.000 1.165 559 W CB -0.280 29.364 29.460 0.307 0.000 1.492 559 W HN 0.526 nan 8.180 nan 0.000 0.593 560 E N 1.439 121.785 120.200 0.243 0.000 2.366 560 E HA 0.281 4.632 4.350 0.000 0.000 0.266 560 E C 0.313 176.954 176.600 0.068 0.000 1.015 560 E CA 0.067 56.509 56.400 0.070 0.000 0.906 560 E CB 0.968 30.686 29.700 0.031 0.000 0.979 560 E HN 0.495 nan 8.360 nan 0.000 0.443 561 S N 2.755 118.434 115.700 -0.034 0.000 2.554 561 S HA 0.197 4.667 4.470 0.000 0.000 0.290 561 S C 1.470 176.085 174.600 0.026 0.000 1.309 561 S CA 0.853 59.033 58.200 -0.034 0.000 1.047 561 S CB -0.008 63.158 63.200 -0.056 0.000 0.828 561 S HN 0.927 nan 8.310 nan 0.000 0.509 562 G N 3.216 112.051 108.800 0.059 0.000 2.189 562 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 562 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 562 G C 0.060 174.978 174.900 0.031 0.000 0.975 562 G CA 0.892 46.021 45.100 0.049 0.000 0.644 562 G HN 0.754 nan 8.290 nan 0.000 0.537 563 K N -1.135 119.272 120.400 0.012 0.000 2.106 563 K HA 0.538 4.858 4.320 0.000 0.000 0.246 563 K C 0.697 177.147 176.600 -0.250 0.000 0.987 563 K CA -0.783 55.350 56.287 -0.257 0.000 0.904 563 K CB 0.677 32.770 32.500 -0.678 0.000 1.071 563 K HN 0.292 nan 8.250 nan 0.000 0.453 564 Y N -1.052 119.218 120.300 -0.050 0.000 3.978 564 Y HA -0.282 4.268 4.550 0.000 0.000 0.219 564 Y C 1.335 177.193 175.900 -0.071 0.000 1.153 564 Y CA 0.939 58.951 58.100 -0.146 0.000 1.718 564 Y CB -3.249 34.947 38.460 -0.441 0.000 1.541 564 Y HN 0.792 nan 8.280 nan 0.000 0.640 565 T N -4.687 109.937 114.554 0.117 0.000 2.833 565 T HA -0.178 4.172 4.350 0.000 0.000 0.269 565 T C 1.659 176.412 174.700 0.088 0.000 1.054 565 T CA 1.781 63.947 62.100 0.110 0.000 1.135 565 T CB -0.432 68.489 68.868 0.088 0.000 0.869 565 T HN 0.664 nan 8.240 nan 0.000 0.466 566 T N -1.141 113.459 114.554 0.077 0.000 3.086 566 T HA 0.179 4.529 4.350 0.000 0.000 0.250 566 T C 0.481 175.218 174.700 0.061 0.000 1.074 566 T CA -0.371 61.765 62.100 0.060 0.000 0.988 566 T CB -0.010 68.886 68.868 0.046 0.000 0.988 566 T HN 0.240 nan 8.240 nan 0.000 0.530 567 E N 2.363 122.607 120.200 0.074 0.000 2.374 567 E HA 0.288 4.638 4.350 0.000 0.000 0.260 567 E C -0.401 176.251 176.600 0.088 0.000 1.101 567 E CA -0.011 56.441 56.400 0.087 0.000 0.907 567 E CB 0.817 30.550 29.700 0.055 0.000 1.014 567 E HN 0.178 nan 8.360 nan 0.000 0.427 568 T N 2.038 116.678 114.554 0.143 0.000 2.767 568 T HA 0.197 4.547 4.350 0.000 0.000 0.288 568 T C -0.100 174.613 174.700 0.021 0.000 0.963 568 T CA -0.508 61.656 62.100 0.107 0.000 1.019 568 T CB 0.101 69.036 68.868 0.111 0.000 0.923 568 T HN 0.233 nan 8.240 nan 0.000 0.468 569 F N 3.821 123.675 119.950 -0.161 0.000 2.538 569 F HA 0.413 4.940 4.527 0.000 0.000 0.382 569 F C 0.292 175.898 175.800 -0.323 0.000 1.069 569 F CA -0.653 57.165 58.000 -0.304 0.000 1.138 569 F CB -0.389 38.473 39.000 -0.231 0.000 1.068 569 F HN 0.613 nan 8.300 nan 0.000 0.556 570 A N 4.359 126.597 122.820 -0.971 0.000 2.437 570 A HA 0.642 4.962 4.320 0.000 0.000 0.293 570 A C -0.517 176.546 177.584 -0.869 0.000 1.038 570 A CA -0.260 51.339 52.037 -0.731 0.000 0.708 570 A CB 0.963 19.772 19.000 -0.319 0.000 1.251 570 A HN 0.725 nan 8.150 nan 0.000 0.409 571 T N -0.172 113.955 114.554 -0.712 0.000 2.932 571 T HA 0.612 4.962 4.350 0.000 0.000 0.289 571 T C -0.117 174.466 174.700 -0.195 0.000 1.039 571 T CA -0.827 60.969 62.100 -0.506 0.000 1.024 571 T CB 0.943 69.490 68.868 -0.536 0.000 1.090 571 T HN 0.599 nan 8.240 nan 0.000 0.496 572 N N 0.633 119.296 118.700 -0.061 0.000 2.483 572 N HA 0.398 5.138 4.740 0.000 0.000 0.269 572 N C -0.204 175.372 175.510 0.111 0.000 1.209 572 N CA -0.692 52.378 53.050 0.033 0.000 0.969 572 N CB 0.613 39.153 38.487 0.088 0.000 1.173 572 N HN 0.569 nan 8.380 nan 0.000 0.475 573 S N 0.838 116.603 115.700 0.109 0.000 2.560 573 S HA -0.011 4.459 4.470 0.000 0.000 0.284 573 S C -0.834 173.925 174.600 0.265 0.000 1.327 573 S CA 0.105 58.399 58.200 0.157 0.000 1.055 573 S CB -0.047 63.215 63.200 0.102 0.000 0.868 573 S HN 0.408 nan 8.310 nan 0.000 0.506 574 Y N 1.544 121.955 120.300 0.185 0.000 2.391 574 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 574 Y C -0.145 175.938 175.900 0.306 0.000 0.965 574 Y CA -0.495 57.746 58.100 0.235 0.000 1.067 574 Y CB 1.448 40.068 38.460 0.267 0.000 1.199 574 Y HN 0.545 nan 8.280 nan 0.000 0.450 575 T N 7.500 121.905 114.554 -0.248 0.000 2.824 575 T HA 0.641 4.991 4.350 0.000 0.000 0.280 575 T C -1.336 173.336 174.700 -0.047 0.000 0.995 575 T CA -0.225 61.832 62.100 -0.071 0.000 1.009 575 T CB 0.486 69.301 68.868 -0.088 0.000 0.955 575 T HN 0.504 nan 8.240 nan 0.000 0.452 576 F N -0.451 119.490 119.950 -0.016 0.000 2.817 576 F HA 0.822 5.349 4.527 0.000 0.000 0.317 576 F C -0.834 175.050 175.800 0.140 0.000 1.168 576 F CA -1.348 56.699 58.000 0.078 0.000 0.911 576 F CB 0.895 40.054 39.000 0.264 0.000 1.337 576 F HN 0.586 nan 8.300 nan 0.000 0.464 577 S N 0.159 115.932 115.700 0.122 0.000 2.607 577 S HA 0.898 5.368 4.470 0.000 0.000 0.273 577 S C -1.812 172.932 174.600 0.240 0.000 1.148 577 S CA -0.542 57.631 58.200 -0.045 0.000 0.833 577 S CB 2.276 65.429 63.200 -0.079 0.000 1.130 577 S HN 1.804 nan 8.310 nan 0.000 0.470 578 Y N -1.395 118.960 120.300 0.090 0.000 2.624 578 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 578 Y C -1.196 174.826 175.900 0.203 0.000 1.155 578 Y CA -1.685 56.538 58.100 0.204 0.000 1.046 578 Y CB 0.362 38.926 38.460 0.173 0.000 1.316 578 Y HN 0.711 nan 8.280 nan 0.000 0.457 579 I N 3.081 123.918 120.570 0.446 0.000 2.533 579 I HA 0.411 4.581 4.170 0.000 0.000 0.284 579 I C 0.708 176.990 176.117 0.275 0.000 1.109 579 I CA -0.049 61.379 61.300 0.214 0.000 1.412 579 I CB 0.610 38.676 38.000 0.110 0.000 1.396 579 I HN 0.829 nan 8.210 nan 0.000 0.543 580 A N 5.014 127.866 122.820 0.054 0.000 2.313 580 A HA 0.176 4.496 4.320 0.000 0.000 0.261 580 A C 0.925 178.539 177.584 0.050 0.000 1.090 580 A CA -0.366 51.700 52.037 0.049 0.000 0.807 580 A CB 0.775 19.701 19.000 -0.124 0.000 1.055 580 A HN 0.745 nan 8.150 nan 0.000 0.492 581 Q N 0.072 119.886 119.800 0.025 0.000 2.119 581 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 581 Q C 0.509 176.505 176.000 -0.007 0.000 0.972 581 Q CA 2.223 58.033 55.803 0.011 0.000 0.847 581 Q CB -0.050 28.630 28.738 -0.097 0.000 0.903 581 Q HN 0.880 nan 8.270 nan 0.000 0.433 582 E N 0.000 120.170 120.200 -0.050 0.000 2.725 582 E HA 0.000 4.350 4.350 0.000 0.000 0.291 582 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 582 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440