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 1nkq_1_B DATA FIRST_RESID 302 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HIKELXXXXX XQPFFFLKPT SSIVTPLSSX DATA SEQUENCE XXXXXXPANS TFNGLNEDGT NPGPIFIPRG VKVHHEIELA LIVSKHLSNV DATA SEQUENCE TKXKPEEVYD SISGVALALD LTARNVQDEA KKKGLPWTIS KGFDTFXPIS DATA SEQUENCE AIVSREKFSS YKSNLQDIFR VKCSVNGQLR QDGGTNLXLH PLHKILQHIS DATA SEQUENCE TXISLEPGDI ILTGTPAGVG ELKPGDRVHC ELLQNNDNIV DXNFECENRP DATA SEQUENCE GPYEFRE 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.615 174.600 0.025 0.000 1.055 302 S CA 0.000 58.245 58.200 0.075 0.000 1.107 302 S CB 0.000 63.230 63.200 0.050 0.000 0.593 303 Y N 3.289 123.698 120.300 0.182 0.000 2.527 303 Y HA 0.400 4.950 4.550 -0.000 0.000 0.247 303 Y C 1.980 177.904 175.900 0.039 0.000 1.138 303 Y CA -0.507 57.695 58.100 0.171 0.000 1.228 303 Y CB 0.203 38.703 38.460 0.065 0.000 1.252 303 Y HN 0.618 nan 8.280 nan 0.000 0.531 304 N N 0.575 119.418 118.700 0.238 0.000 2.192 304 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 304 N C 1.729 177.301 175.510 0.103 0.000 1.013 304 N CA 2.096 55.230 53.050 0.139 0.000 0.863 304 N CB -0.315 38.250 38.487 0.130 0.000 0.990 304 N HN 0.674 nan 8.380 nan 0.000 0.430 305 Y N -0.288 120.045 120.300 0.055 0.000 2.315 305 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 305 Y C 2.017 177.949 175.900 0.053 0.000 1.154 305 Y CA 0.449 58.571 58.100 0.036 0.000 1.229 305 Y CB -0.542 37.925 38.460 0.011 0.000 0.980 305 Y HN -0.123 nan 8.280 nan 0.000 0.540 306 L N 1.408 122.210 121.223 -0.702 0.000 2.187 306 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 306 L C 2.133 178.914 176.870 -0.149 0.000 1.100 306 L CA 1.317 55.858 54.840 -0.499 0.000 0.765 306 L CB -1.061 40.754 42.059 -0.406 0.000 0.904 306 L HN 0.374 nan 8.230 nan 0.000 0.437 307 K N -0.952 119.404 120.400 -0.073 0.000 2.217 307 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 307 K C 1.843 178.448 176.600 0.008 0.000 1.051 307 K CA 1.061 57.343 56.287 -0.008 0.000 0.952 307 K CB -0.096 32.411 32.500 0.012 0.000 0.736 307 K HN 0.256 nan 8.250 nan 0.000 0.453 308 A N 1.335 124.164 122.820 0.015 0.000 2.218 308 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 308 A C 0.965 178.565 177.584 0.027 0.000 1.168 308 A CA 0.062 52.117 52.037 0.030 0.000 0.804 308 A CB -0.025 19.003 19.000 0.048 0.000 0.834 308 A HN 0.217 nan 8.150 nan 0.000 0.482 309 A N 0.543 123.374 122.820 0.019 0.000 2.444 309 A HA 0.386 4.706 4.320 -0.000 0.000 0.287 309 A C 1.060 178.654 177.584 0.016 0.000 1.195 309 A CA -0.378 51.673 52.037 0.022 0.000 0.858 309 A CB -0.190 18.818 19.000 0.013 0.000 1.117 309 A HN 0.501 nan 8.150 nan 0.000 0.521 310 R N 1.109 121.617 120.500 0.014 0.000 2.280 310 R HA 0.138 4.478 4.340 -0.000 0.000 0.195 310 R C 0.482 176.787 176.300 0.009 0.000 0.935 310 R CA 0.623 56.731 56.100 0.013 0.000 1.033 310 R CB 0.268 30.575 30.300 0.011 0.000 0.964 310 R HN 0.740 nan 8.270 nan 0.000 0.489 311 K N 0.584 120.988 120.400 0.008 0.000 2.568 311 K HA 0.374 4.694 4.320 -0.000 0.000 0.273 311 K C -1.743 174.863 176.600 0.008 0.000 0.951 311 K CA -0.582 55.708 56.287 0.005 0.000 0.854 311 K CB 1.784 34.281 32.500 -0.005 0.000 1.424 311 K HN -0.118 nan 8.250 nan 0.000 0.427 312 I N 4.331 124.907 120.570 0.010 0.000 2.468 312 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 312 I C -0.862 175.251 176.117 -0.006 0.000 1.038 312 I CA -0.720 60.587 61.300 0.013 0.000 1.083 312 I CB 1.742 39.762 38.000 0.033 0.000 1.223 312 I HN 0.543 nan 8.210 nan 0.000 0.443 313 I N 6.095 126.644 120.570 -0.036 0.000 2.474 313 I HA 0.598 4.768 4.170 -0.000 0.000 0.294 313 I C -0.782 175.252 176.117 -0.138 0.000 1.005 313 I CA -0.034 61.221 61.300 -0.075 0.000 1.113 313 I CB 1.190 39.151 38.000 -0.064 0.000 1.289 313 I HN 0.608 nan 8.210 nan 0.000 0.436 314 C N 6.660 125.745 119.300 -0.358 0.000 2.707 314 C HA 0.606 5.066 4.460 -0.000 0.000 0.313 314 C C -0.184 174.484 174.990 -0.536 0.000 1.209 314 C CA -0.939 57.755 59.018 -0.539 0.000 1.635 314 C CB 1.414 28.548 27.740 -1.011 0.000 2.206 314 C HN 0.703 nan 8.230 nan 0.000 0.485 315 I N 1.389 121.725 120.570 -0.391 0.000 2.493 315 I HA 0.692 4.862 4.170 -0.000 0.000 0.298 315 I C 0.379 176.216 176.117 -0.467 0.000 0.998 315 I CA 0.276 61.228 61.300 -0.581 0.000 1.137 315 I CB 1.505 39.224 38.000 -0.468 0.000 1.310 315 I HN 0.848 nan 8.210 nan 0.000 0.445 316 G N 4.211 112.519 108.800 -0.820 0.000 2.471 316 G HA2 0.445 4.405 3.960 -0.000 0.000 0.332 316 G HA3 0.445 4.405 3.960 -0.000 0.000 0.332 316 G C -0.733 173.828 174.900 -0.566 0.000 1.176 316 G CA -0.925 43.789 45.100 -0.643 0.000 0.949 316 G HN 0.770 nan 8.290 nan 0.000 0.488 317 R N -0.308 120.118 120.500 -0.125 0.000 2.879 317 R HA -0.216 4.124 4.340 -0.000 0.000 0.241 317 R C 0.334 176.623 176.300 -0.017 0.000 0.845 317 R CA 0.873 56.979 56.100 0.010 0.000 0.599 317 R CB -1.150 29.211 30.300 0.101 0.000 1.213 317 R HN 0.687 nan 8.270 nan 0.000 0.510 318 N N 0.152 118.889 118.700 0.063 0.000 2.235 318 N HA 0.067 4.807 4.740 -0.000 0.000 0.231 318 N C -1.033 174.504 175.510 0.045 0.000 1.177 318 N CA -0.108 52.977 53.050 0.059 0.000 0.874 318 N CB 0.551 39.041 38.487 0.005 0.000 1.097 318 N HN 0.194 nan 8.380 nan 0.000 0.518 319 Y N 0.440 120.733 120.300 -0.012 0.000 2.425 319 Y HA 0.515 5.065 4.550 -0.000 0.000 0.344 319 Y C -0.062 175.826 175.900 -0.020 0.000 0.969 319 Y CA -0.995 57.095 58.100 -0.016 0.000 1.052 319 Y CB 1.767 40.217 38.460 -0.017 0.000 1.215 319 Y HN -0.071 nan 8.280 nan 0.000 0.451 320 A N 1.620 124.486 122.820 0.078 0.000 2.450 320 A HA 0.543 4.863 4.320 -0.000 0.000 0.255 320 A C 0.756 178.354 177.584 0.024 0.000 1.096 320 A CA 0.393 52.453 52.037 0.038 0.000 0.778 320 A CB 0.142 19.144 19.000 0.003 0.000 1.031 320 A HN 1.002 nan 8.150 nan 0.000 0.494 321 A N 2.291 125.093 122.820 -0.031 0.000 2.169 321 A HA 0.318 4.638 4.320 -0.000 0.000 0.210 321 A C 0.740 178.007 177.584 -0.529 0.000 1.168 321 A CA 0.548 52.455 52.037 -0.216 0.000 0.813 321 A CB 0.038 18.925 19.000 -0.188 0.000 0.861 321 A HN 0.846 nan 8.150 nan 0.000 0.481 322 H N -2.338 116.749 119.070 0.028 0.000 2.961 322 H HA 0.286 4.842 4.556 -0.000 0.000 0.371 322 H C 0.451 175.786 175.328 0.012 0.000 1.190 322 H CA -0.777 55.282 56.048 0.018 0.000 1.138 322 H CB 1.611 31.382 29.762 0.015 0.000 1.816 322 H HN 0.059 nan 8.280 nan 0.000 0.551 323 I N 2.965 123.615 120.570 0.133 0.000 2.194 323 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 323 I C 2.533 178.683 176.117 0.056 0.000 1.093 323 I CA 2.417 63.758 61.300 0.069 0.000 1.355 323 I CB -0.409 37.625 38.000 0.056 0.000 1.046 323 I HN 0.784 nan 8.210 nan 0.000 0.413 324 K N 0.623 121.064 120.400 0.068 0.000 2.113 324 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 324 K C 1.587 178.206 176.600 0.030 0.000 1.047 324 K CA 1.910 58.219 56.287 0.038 0.000 0.928 324 K CB -1.377 31.139 32.500 0.027 0.000 0.716 324 K HN 0.810 nan 8.250 nan 0.000 0.446 325 E N -0.498 119.730 120.200 0.047 0.000 2.296 325 E HA 0.321 4.671 4.350 -0.000 0.000 0.196 325 E C 0.007 176.604 176.600 -0.004 0.000 1.143 325 E CA -0.453 55.961 56.400 0.023 0.000 1.145 325 E CB -0.339 29.385 29.700 0.042 0.000 1.215 325 E HN 0.333 nan 8.360 nan 0.000 0.447 334 P HA 0.784 nan 4.420 nan 0.000 0.293 334 P C -0.930 176.157 177.300 -0.354 0.000 1.291 334 P CA -0.404 62.385 63.100 -0.518 0.000 0.867 334 P CB 0.838 31.925 31.700 -1.021 0.000 1.074 335 F N 0.232 119.884 119.950 -0.497 0.000 2.579 335 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 335 F C -1.256 174.146 175.800 -0.663 0.000 1.058 335 F CA -1.446 56.344 58.000 -0.350 0.000 0.944 335 F CB 1.139 40.025 39.000 -0.190 0.000 1.245 335 F HN 0.050 nan 8.300 nan 0.000 0.477 336 F N 1.495 121.538 119.950 0.155 0.000 2.588 336 F HA 0.774 5.301 4.527 -0.000 0.000 0.314 336 F C -0.827 175.030 175.800 0.095 0.000 1.069 336 F CA -1.335 56.658 58.000 -0.013 0.000 0.931 336 F CB 2.229 41.171 39.000 -0.096 0.000 1.260 336 F HN 0.609 nan 8.300 nan 0.000 0.465 337 F N -0.406 119.674 119.950 0.217 0.000 2.631 337 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 337 F C -1.987 173.890 175.800 0.129 0.000 1.097 337 F CA -1.507 56.568 58.000 0.125 0.000 0.952 337 F CB 0.879 39.953 39.000 0.124 0.000 1.307 337 F HN 0.303 nan 8.300 nan 0.000 0.450 338 L N 1.822 123.223 121.223 0.296 0.000 2.387 338 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 338 L C -0.438 176.607 176.870 0.292 0.000 1.059 338 L CA -0.994 53.955 54.840 0.182 0.000 0.801 338 L CB 1.646 43.768 42.059 0.106 0.000 1.223 338 L HN 0.685 nan 8.230 nan 0.000 0.456 339 K N 1.609 122.115 120.400 0.176 0.000 2.482 339 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 339 K C -2.616 174.022 176.600 0.064 0.000 0.936 339 K CA -1.572 54.812 56.287 0.161 0.000 0.791 339 K CB 2.484 35.099 32.500 0.191 0.000 1.213 339 K HN 0.288 nan 8.250 nan 0.000 0.428 340 P HA 0.005 nan 4.420 nan 0.000 0.279 340 P C 0.548 177.807 177.300 -0.068 0.000 1.239 340 P CA -0.221 62.859 63.100 -0.033 0.000 0.789 340 P CB 1.100 32.757 31.700 -0.070 0.000 0.933 341 T N -1.546 112.971 114.554 -0.061 0.000 2.977 341 T HA -0.138 4.211 4.350 -0.000 0.000 0.271 341 T C 1.574 176.141 174.700 -0.220 0.000 1.105 341 T CA 1.416 63.471 62.100 -0.074 0.000 1.116 341 T CB -1.087 67.771 68.868 -0.016 0.000 0.878 341 T HN 0.478 nan 8.240 nan 0.000 0.509 342 S N 1.956 117.451 115.700 -0.342 0.000 2.515 342 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 342 S C 2.059 176.062 174.600 -0.995 0.000 0.987 342 S CA 0.663 58.310 58.200 -0.922 0.000 0.936 342 S CB -0.706 62.190 63.200 -0.507 0.000 0.766 342 S HN 0.745 nan 8.310 nan 0.000 0.528 343 S N 0.746 116.193 115.700 -0.422 0.000 2.593 343 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 343 S C 0.568 175.101 174.600 -0.112 0.000 0.966 343 S CA -0.591 57.487 58.200 -0.202 0.000 0.914 343 S CB -0.765 62.419 63.200 -0.027 0.000 0.776 343 S HN 0.523 nan 8.310 nan 0.000 0.523 344 I N 1.854 122.331 120.570 -0.156 0.000 2.752 344 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 344 I C -0.120 176.051 176.117 0.091 0.000 1.188 344 I CA -0.058 61.238 61.300 -0.005 0.000 1.427 344 I CB 1.095 39.112 38.000 0.029 0.000 1.365 344 I HN 0.112 nan 8.210 nan 0.000 0.585 345 V N 5.571 125.562 119.914 0.127 0.000 2.891 345 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 345 V C -0.504 175.775 176.094 0.308 0.000 1.171 345 V CA -0.118 62.305 62.300 0.204 0.000 0.943 345 V CB 2.580 34.511 31.823 0.179 0.000 1.037 345 V HN 0.838 nan 8.190 nan 0.000 0.427 346 T N 7.782 122.507 114.554 0.285 0.000 2.932 346 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 346 T C -2.833 171.908 174.700 0.067 0.000 1.039 346 T CA -1.293 60.952 62.100 0.243 0.000 1.024 346 T CB 2.049 70.855 68.868 -0.102 0.000 1.090 346 T HN 0.561 nan 8.240 nan 0.000 0.496 347 P HA 0.108 nan 4.420 nan 0.000 0.267 347 P C 0.887 178.023 177.300 -0.274 0.000 1.201 347 P CA 0.049 62.823 63.100 -0.543 0.000 0.775 347 P CB 0.429 31.867 31.700 -0.437 0.000 0.854 348 L N 1.505 122.577 121.223 -0.251 0.000 2.079 348 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 348 L C 1.800 178.603 176.870 -0.113 0.000 1.081 348 L CA 2.162 56.918 54.840 -0.140 0.000 0.752 348 L CB -0.849 41.142 42.059 -0.114 0.000 0.896 348 L HN 0.440 nan 8.230 nan 0.000 0.433 349 S N -1.414 114.217 115.700 -0.115 0.000 2.743 349 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 349 S C 0.674 175.240 174.600 -0.056 0.000 0.950 349 S CA -0.236 57.923 58.200 -0.070 0.000 0.976 349 S CB -0.522 62.648 63.200 -0.050 0.000 0.779 349 S HN 0.414 nan 8.310 nan 0.000 0.487 359 A N 0.334 123.151 122.820 -0.005 0.000 2.440 359 A HA 0.438 4.758 4.320 -0.000 0.000 0.251 359 A C 0.874 178.451 177.584 -0.013 0.000 1.089 359 A CA 1.010 53.045 52.037 -0.003 0.000 0.779 359 A CB -0.690 18.309 19.000 -0.002 0.000 1.022 359 A HN 0.788 nan 8.150 nan 0.000 0.492 360 N N -0.461 118.227 118.700 -0.019 0.000 2.778 360 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 360 N C 0.125 175.594 175.510 -0.067 0.000 1.069 360 N CA 1.376 54.399 53.050 -0.045 0.000 0.831 360 N CB -1.130 37.339 38.487 -0.030 0.000 1.142 360 N HN 0.873 nan 8.380 nan 0.000 0.573 361 S N -1.172 114.500 115.700 -0.048 0.000 2.537 361 S HA 0.451 4.920 4.470 -0.000 0.000 0.275 361 S C 1.221 175.789 174.600 -0.053 0.000 1.272 361 S CA 0.328 58.506 58.200 -0.038 0.000 1.050 361 S CB 0.915 64.104 63.200 -0.018 0.000 0.961 361 S HN 0.328 nan 8.310 nan 0.000 0.496 362 T N 2.078 116.606 114.554 -0.042 0.000 3.085 362 T HA 0.381 4.731 4.350 -0.000 0.000 0.264 362 T C -0.342 174.531 174.700 0.289 0.000 1.019 362 T CA -0.334 61.752 62.100 -0.022 0.000 0.910 362 T CB -0.494 68.229 68.868 -0.241 0.000 1.059 362 T HN 0.539 nan 8.240 nan 0.000 0.542 363 F N 1.230 121.211 119.950 0.051 0.000 2.684 363 F HA 0.363 4.890 4.527 -0.001 0.000 0.329 363 F C -1.117 174.703 175.800 0.035 0.000 1.094 363 F CA -1.235 56.804 58.000 0.065 0.000 1.116 363 F CB 0.753 39.789 39.000 0.061 0.000 1.366 363 F HN -0.046 nan 8.300 nan 0.000 0.567 364 N N 3.616 121.893 118.700 -0.706 0.000 2.241 364 N HA 0.428 5.168 4.740 -0.000 0.000 0.238 364 N C 0.146 175.242 175.510 -0.689 0.000 1.244 364 N CA 0.562 53.303 53.050 -0.514 0.000 0.880 364 N CB 0.819 39.160 38.487 -0.244 0.000 1.179 364 N HN 1.158 nan 8.380 nan 0.000 0.513 365 G N 1.174 109.098 108.800 -1.461 0.000 2.690 365 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 365 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 365 G C -0.710 173.950 174.900 -0.399 0.000 1.277 365 G CA -0.792 43.843 45.100 -0.776 0.000 0.799 365 G HN 0.136 nan 8.290 nan 0.000 0.613 366 L N 1.296 122.475 121.223 -0.072 0.000 2.452 366 L HA 0.259 4.599 4.340 -0.000 0.000 0.267 366 L C 1.199 178.048 176.870 -0.036 0.000 1.188 366 L CA -0.997 53.846 54.840 0.005 0.000 0.821 366 L CB 0.312 42.412 42.059 0.068 0.000 1.102 366 L HN 0.591 nan 8.230 nan 0.000 0.470 367 N N 0.811 119.493 118.700 -0.029 0.000 2.347 367 N HA -0.039 4.701 4.740 -0.000 0.000 0.253 367 N C 0.815 176.318 175.510 -0.011 0.000 1.274 367 N CA -0.271 52.761 53.050 -0.030 0.000 0.941 367 N CB 0.646 39.113 38.487 -0.034 0.000 1.200 367 N HN 0.535 nan 8.380 nan 0.000 0.514 368 E N 0.594 120.790 120.200 -0.008 0.000 2.171 368 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 368 E C 0.311 176.922 176.600 0.018 0.000 0.997 368 E CA 1.601 58.004 56.400 0.004 0.000 0.810 368 E CB -0.126 29.577 29.700 0.004 0.000 0.738 368 E HN 0.605 nan 8.360 nan 0.000 0.467 369 D N -1.990 118.422 120.400 0.021 0.000 2.328 369 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 369 D C 1.253 177.594 176.300 0.067 0.000 1.072 369 D CA 0.670 54.699 54.000 0.048 0.000 0.850 369 D CB -0.010 40.822 40.800 0.055 0.000 0.922 369 D HN 0.278 nan 8.370 nan 0.000 0.516 370 G N -0.681 108.140 108.800 0.036 0.000 2.199 370 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.254 370 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.254 370 G C 0.487 175.396 174.900 0.016 0.000 0.982 370 G CA 0.410 45.528 45.100 0.031 0.000 0.632 370 G HN 0.645 nan 8.290 nan 0.000 0.529 371 T N -0.206 114.325 114.554 -0.039 0.000 2.868 371 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 371 T C 0.346 174.998 174.700 -0.079 0.000 1.028 371 T CA 0.714 62.711 62.100 -0.172 0.000 1.059 371 T CB 0.861 69.568 68.868 -0.267 0.000 0.991 371 T HN 0.624 nan 8.240 nan 0.000 0.531 372 N N 2.599 121.254 118.700 -0.074 0.000 2.679 372 N HA 0.282 5.022 4.740 -0.000 0.000 0.240 372 N C -2.966 172.565 175.510 0.034 0.000 1.537 372 N CA -1.227 51.839 53.050 0.028 0.000 0.793 372 N CB 1.006 39.588 38.487 0.158 0.000 1.391 372 N HN 0.311 nan 8.380 nan 0.000 0.524 373 P HA 0.328 nan 4.420 nan 0.000 0.264 373 P C 0.181 177.498 177.300 0.029 0.000 1.193 373 P CA 0.627 63.708 63.100 -0.031 0.000 0.763 373 P CB 1.063 32.718 31.700 -0.075 0.000 0.810 374 G N 3.381 112.209 108.800 0.047 0.000 2.349 374 G HA2 0.482 4.441 3.960 -0.000 0.000 0.294 374 G HA3 0.482 4.441 3.960 -0.000 0.000 0.294 374 G C -3.419 171.489 174.900 0.014 0.000 1.380 374 G CA -0.849 44.272 45.100 0.036 0.000 0.811 374 G HN 0.335 nan 8.290 nan 0.000 0.519 375 P HA 0.580 nan 4.420 nan 0.000 0.287 375 P C -0.578 176.537 177.300 -0.307 0.000 1.296 375 P CA -0.653 62.319 63.100 -0.212 0.000 0.811 375 P CB 1.547 33.028 31.700 -0.364 0.000 1.211 376 I N 0.858 121.317 120.570 -0.185 0.000 2.352 376 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 376 I C 0.294 176.321 176.117 -0.151 0.000 1.036 376 I CA -0.393 60.832 61.300 -0.125 0.000 1.336 376 I CB -0.966 36.984 38.000 -0.083 0.000 1.407 376 I HN 0.246 nan 8.210 nan 0.000 0.497 377 F N 6.202 126.230 119.950 0.131 0.000 2.335 377 F HA 0.312 4.839 4.527 0.000 0.000 0.365 377 F C 0.641 176.508 175.800 0.111 0.000 1.122 377 F CA -0.683 57.382 58.000 0.108 0.000 1.151 377 F CB 0.671 39.730 39.000 0.099 0.000 1.282 377 F HN 0.194 nan 8.300 nan 0.000 0.513 378 I N 6.681 127.399 120.570 0.246 0.000 2.421 378 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 378 I C -1.949 174.222 176.117 0.090 0.000 1.089 378 I CA -2.638 58.750 61.300 0.146 0.000 1.354 378 I CB 0.039 38.094 38.000 0.091 0.000 1.413 378 I HN 0.248 nan 8.210 nan 0.000 0.513 379 P HA 0.141 nan 4.420 nan 0.000 0.275 379 P C -0.185 177.158 177.300 0.072 0.000 1.228 379 P CA -0.655 62.419 63.100 -0.044 0.000 0.786 379 P CB 0.686 32.137 31.700 -0.416 0.000 0.927 380 R N 1.280 121.862 120.500 0.137 0.000 2.585 380 R HA 0.182 4.522 4.340 -0.000 0.000 0.275 380 R C 1.675 178.049 176.300 0.122 0.000 1.018 380 R CA 1.160 57.319 56.100 0.098 0.000 1.072 380 R CB -1.262 29.071 30.300 0.054 0.000 0.953 380 R HN 0.942 nan 8.270 nan 0.000 0.419 381 G N 0.893 109.755 108.800 0.104 0.000 2.212 381 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.266 381 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.266 381 G C 0.093 175.150 174.900 0.262 0.000 0.978 381 G CA 0.337 45.532 45.100 0.158 0.000 0.632 381 G HN 0.439 nan 8.290 nan 0.000 0.537 382 V N 0.903 120.918 119.914 0.168 0.000 2.481 382 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 382 V C 0.472 176.576 176.094 0.016 0.000 1.042 382 V CA -0.533 61.803 62.300 0.060 0.000 0.928 382 V CB 1.730 33.512 31.823 -0.068 0.000 0.986 382 V HN 0.258 nan 8.190 nan 0.000 0.462 383 K N 3.572 123.954 120.400 -0.029 0.000 2.292 383 K HA 0.523 4.843 4.320 -0.000 0.000 0.270 383 K C -0.959 175.592 176.600 -0.081 0.000 1.062 383 K CA -0.355 55.914 56.287 -0.030 0.000 0.916 383 K CB 1.551 34.031 32.500 -0.033 0.000 1.166 383 K HN 0.470 nan 8.250 nan 0.000 0.458 384 V N 3.847 123.747 119.914 -0.024 0.000 2.439 384 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 384 V C -0.021 176.102 176.094 0.048 0.000 1.039 384 V CA -0.608 61.652 62.300 -0.065 0.000 0.913 384 V CB 0.854 32.596 31.823 -0.134 0.000 0.983 384 V HN 0.731 nan 8.190 nan 0.000 0.460 385 H N 2.791 121.737 119.070 -0.206 0.000 2.492 385 H HA 0.527 5.083 4.556 -0.000 0.000 0.345 385 H C -0.665 174.507 175.328 -0.260 0.000 1.136 385 H CA -0.838 55.056 56.048 -0.257 0.000 1.202 385 H CB 1.768 31.383 29.762 -0.245 0.000 1.524 385 H HN 0.916 nan 8.280 nan 0.000 0.506 386 H N -0.407 118.626 119.070 -0.062 0.000 2.483 386 H HA 0.456 5.012 4.556 -0.000 0.000 0.338 386 H C -0.882 174.394 175.328 -0.087 0.000 1.152 386 H CA -0.934 55.045 56.048 -0.114 0.000 1.264 386 H CB 1.219 30.908 29.762 -0.122 0.000 1.510 386 H HN 0.554 nan 8.280 nan 0.000 0.530 387 E N 2.097 122.351 120.200 0.091 0.000 2.528 387 E HA 0.186 4.536 4.350 -0.000 0.000 0.277 387 E C -1.138 175.473 176.600 0.019 0.000 0.980 387 E CA -0.659 55.768 56.400 0.045 0.000 0.796 387 E CB 1.733 31.445 29.700 0.020 0.000 1.427 387 E HN 0.519 nan 8.360 nan 0.000 0.394 388 I N 2.563 123.134 120.570 0.002 0.000 2.588 388 I HA 0.089 4.259 4.170 -0.000 0.000 0.283 388 I C -0.368 175.705 176.117 -0.073 0.000 1.119 388 I CA 0.716 61.986 61.300 -0.050 0.000 1.419 388 I CB 0.282 38.238 38.000 -0.074 0.000 1.394 388 I HN 0.454 nan 8.210 nan 0.000 0.562 389 E N 5.565 125.734 120.200 -0.051 0.000 2.412 389 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 389 E C -1.722 174.854 176.600 -0.040 0.000 0.984 389 E CA -1.065 55.313 56.400 -0.038 0.000 0.788 389 E CB 2.042 31.741 29.700 -0.001 0.000 1.277 389 E HN 0.476 nan 8.360 nan 0.000 0.455 390 L N 1.558 122.759 121.223 -0.036 0.000 2.326 390 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 390 L C -0.981 175.839 176.870 -0.083 0.000 1.092 390 L CA 0.055 54.828 54.840 -0.111 0.000 0.810 390 L CB 0.958 42.923 42.059 -0.156 0.000 1.153 390 L HN 0.647 nan 8.230 nan 0.000 0.439 391 A N 6.202 128.959 122.820 -0.105 0.000 2.342 391 A HA 0.727 5.047 4.320 -0.000 0.000 0.323 391 A C -1.083 176.451 177.584 -0.083 0.000 1.125 391 A CA -0.671 51.332 52.037 -0.056 0.000 0.785 391 A CB 0.735 19.732 19.000 -0.005 0.000 1.221 391 A HN 0.730 nan 8.150 nan 0.000 0.463 392 L N 2.888 124.083 121.223 -0.045 0.000 2.309 392 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 392 L C -0.672 176.187 176.870 -0.019 0.000 1.036 392 L CA -0.720 54.098 54.840 -0.037 0.000 0.806 392 L CB 1.379 43.432 42.059 -0.009 0.000 1.220 392 L HN 0.481 nan 8.230 nan 0.000 0.429 393 I N 4.061 124.611 120.570 -0.034 0.000 2.347 393 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 393 I C 0.322 176.425 176.117 -0.023 0.000 1.058 393 I CA -0.540 60.746 61.300 -0.023 0.000 1.202 393 I CB 0.939 38.884 38.000 -0.093 0.000 1.386 393 I HN 0.214 nan 8.210 nan 0.000 0.475 394 V N 5.898 125.804 119.914 -0.014 0.000 2.694 394 V HA -0.000 4.120 4.120 -0.000 0.000 0.306 394 V C 1.439 177.503 176.094 -0.051 0.000 1.054 394 V CA 0.608 62.889 62.300 -0.032 0.000 1.161 394 V CB 1.050 32.851 31.823 -0.037 0.000 0.916 394 V HN 0.938 nan 8.190 nan 0.000 0.490 395 S N 2.439 118.100 115.700 -0.064 0.000 2.666 395 S HA 0.342 4.812 4.470 -0.000 0.000 0.239 395 S C 0.267 174.812 174.600 -0.092 0.000 1.031 395 S CA -0.515 57.639 58.200 -0.076 0.000 1.015 395 S CB 0.303 63.457 63.200 -0.078 0.000 0.981 395 S HN 0.693 nan 8.310 nan 0.000 0.547 396 K N 0.698 121.042 120.400 -0.094 0.000 2.378 396 K HA 0.430 4.750 4.320 -0.000 0.000 0.244 396 K C -1.156 175.358 176.600 -0.142 0.000 1.039 396 K CA -0.852 55.384 56.287 -0.086 0.000 0.863 396 K CB 0.812 33.304 32.500 -0.012 0.000 1.326 396 K HN 0.188 nan 8.250 nan 0.000 0.460 397 H N 1.373 120.439 119.070 -0.007 0.000 2.668 397 H HA 0.263 4.819 4.556 -0.000 0.000 0.303 397 H C -0.636 174.685 175.328 -0.011 0.000 1.074 397 H CA 0.002 56.045 56.048 -0.010 0.000 1.406 397 H CB 0.523 30.280 29.762 -0.009 0.000 1.442 397 H HN 0.191 nan 8.280 nan 0.000 0.482 398 L N 2.895 124.160 121.223 0.072 0.000 2.342 398 L HA 0.240 4.580 4.340 -0.000 0.000 0.276 398 L C 0.041 176.923 176.870 0.020 0.000 0.997 398 L CA -0.317 54.543 54.840 0.034 0.000 0.838 398 L CB 1.673 43.735 42.059 0.004 0.000 1.224 398 L HN 0.375 nan 8.230 nan 0.000 0.416 399 S N 3.372 119.082 115.700 0.017 0.000 2.779 399 S HA 0.381 4.851 4.470 -0.000 0.000 0.293 399 S C -0.131 174.459 174.600 -0.015 0.000 1.150 399 S CA -0.536 57.662 58.200 -0.004 0.000 1.057 399 S CB 0.434 63.636 63.200 0.004 0.000 1.021 399 S HN 0.719 nan 8.310 nan 0.000 0.485 400 N N 1.744 120.423 118.700 -0.034 0.000 2.738 400 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 400 N C -0.361 175.138 175.510 -0.017 0.000 1.047 400 N CA 0.660 53.689 53.050 -0.034 0.000 0.707 400 N CB -1.354 37.116 38.487 -0.029 0.000 0.937 400 N HN 0.433 nan 8.380 nan 0.000 0.545 401 V N 1.004 120.910 119.914 -0.012 0.000 2.572 401 V HA 0.029 4.149 4.120 -0.000 0.000 0.291 401 V C 2.164 178.264 176.094 0.010 0.000 1.039 401 V CA 0.744 63.047 62.300 0.006 0.000 1.055 401 V CB 1.282 33.114 31.823 0.015 0.000 0.969 401 V HN 0.562 nan 8.190 nan 0.000 0.482 402 T N 1.876 116.441 114.554 0.017 0.000 2.896 402 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 402 T C 0.504 175.226 174.700 0.037 0.000 1.050 402 T CA 0.929 63.043 62.100 0.023 0.000 1.140 402 T CB 0.083 68.963 68.868 0.020 0.000 0.877 402 T HN 0.785 nan 8.240 nan 0.000 0.457 406 P HA -0.232 nan 4.420 nan 0.000 0.216 406 P C 0.217 177.462 177.300 -0.092 0.000 1.154 406 P CA 1.588 64.447 63.100 -0.402 0.000 0.865 406 P CB 0.241 31.718 31.700 -0.372 0.000 0.789 407 E N -0.298 119.867 120.200 -0.058 0.000 2.204 407 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 407 E C 1.712 178.362 176.600 0.083 0.000 0.990 407 E CA 1.024 57.434 56.400 0.016 0.000 0.821 407 E CB -0.787 28.913 29.700 0.001 0.000 0.750 407 E HN 0.488 nan 8.360 nan 0.000 0.477 408 E N 0.211 120.452 120.200 0.069 0.000 2.358 408 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 408 E C 1.849 178.525 176.600 0.127 0.000 1.010 408 E CA 0.380 56.839 56.400 0.098 0.000 0.856 408 E CB 0.151 29.896 29.700 0.075 0.000 0.795 408 E HN 0.084 nan 8.360 nan 0.000 0.504 409 V N 1.047 121.048 119.914 0.146 0.000 2.332 409 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 409 V C 2.068 178.276 176.094 0.191 0.000 1.055 409 V CA 1.927 64.325 62.300 0.162 0.000 1.038 409 V CB -0.591 31.340 31.823 0.180 0.000 0.651 409 V HN 0.337 nan 8.190 nan 0.000 0.450 410 Y N 1.547 121.921 120.300 0.123 0.000 2.193 410 Y HA -0.259 4.291 4.550 0.000 0.000 0.285 410 Y C 2.215 178.170 175.900 0.091 0.000 1.166 410 Y CA 2.056 60.246 58.100 0.150 0.000 1.181 410 Y CB -0.260 38.287 38.460 0.145 0.000 0.976 410 Y HN 0.378 nan 8.280 nan 0.000 0.520 411 D N -1.378 119.071 120.400 0.082 0.000 2.355 411 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 411 D C 1.578 177.855 176.300 -0.038 0.000 1.004 411 D CA 0.926 54.914 54.000 -0.019 0.000 0.880 411 D CB 0.169 41.009 40.800 0.067 0.000 0.911 411 D HN 0.307 nan 8.370 nan 0.000 0.528 412 S N 0.231 115.925 115.700 -0.009 0.000 2.524 412 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 412 S C 1.072 175.654 174.600 -0.031 0.000 0.986 412 S CA -0.341 57.854 58.200 -0.008 0.000 0.911 412 S CB 0.625 63.841 63.200 0.027 0.000 0.805 412 S HN 0.351 nan 8.310 nan 0.000 0.501 413 I N -1.438 119.098 120.570 -0.055 0.000 3.002 413 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 413 I C 0.683 176.726 176.117 -0.123 0.000 1.087 413 I CA -0.916 60.351 61.300 -0.055 0.000 1.017 413 I CB 2.078 40.085 38.000 0.012 0.000 1.226 413 I HN -0.025 nan 8.210 nan 0.000 0.443 414 S N 1.176 116.815 115.700 -0.103 0.000 2.512 414 S HA 0.681 5.151 4.470 -0.000 0.000 0.216 414 S C 0.630 175.149 174.600 -0.135 0.000 1.006 414 S CA 0.199 58.318 58.200 -0.136 0.000 0.915 414 S CB 0.209 63.349 63.200 -0.100 0.000 0.824 414 S HN 1.461 nan 8.310 nan 0.000 0.497 415 G N 0.506 109.265 108.800 -0.069 0.000 2.317 415 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 415 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 415 G C -1.163 173.748 174.900 0.017 0.000 1.287 415 G CA -0.173 44.931 45.100 0.008 0.000 0.850 415 G HN 1.053 nan 8.290 nan 0.000 0.515 416 V N -3.147 116.775 119.914 0.013 0.000 3.164 416 V HA 1.076 5.196 4.120 -0.000 0.000 0.313 416 V C 0.232 176.208 176.094 -0.197 0.000 1.188 416 V CA -0.264 61.956 62.300 -0.133 0.000 1.058 416 V CB 1.190 32.831 31.823 -0.303 0.000 1.110 416 V HN 2.719 nan 8.190 nan 0.000 0.453 417 A N 0.724 123.429 122.820 -0.191 0.000 2.612 417 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 417 A C -1.721 175.808 177.584 -0.093 0.000 1.075 417 A CA -0.574 51.385 52.037 -0.131 0.000 0.680 417 A CB 1.681 20.637 19.000 -0.075 0.000 1.279 417 A HN 1.642 nan 8.150 nan 0.000 0.411 418 L N 1.334 122.533 121.223 -0.039 0.000 2.272 418 L HA 0.814 5.153 4.340 -0.000 0.000 0.289 418 L C 0.158 177.043 176.870 0.024 0.000 1.032 418 L CA 0.279 55.103 54.840 -0.027 0.000 0.810 418 L CB 0.799 42.847 42.059 -0.017 0.000 1.205 418 L HN 1.271 nan 8.230 nan 0.000 0.422 419 A N 5.476 128.299 122.820 0.004 0.000 2.469 419 A HA 0.791 5.111 4.320 -0.000 0.000 0.299 419 A C -1.539 176.032 177.584 -0.021 0.000 1.098 419 A CA -0.633 51.412 52.037 0.014 0.000 0.737 419 A CB 1.301 20.322 19.000 0.034 0.000 1.312 419 A HN 0.659 nan 8.150 nan 0.000 0.414 420 L N 1.356 122.546 121.223 -0.055 0.000 2.305 420 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 420 L C -0.774 176.066 176.870 -0.051 0.000 1.013 420 L CA -0.581 54.212 54.840 -0.078 0.000 0.819 420 L CB 1.825 43.783 42.059 -0.168 0.000 1.227 420 L HN 0.818 nan 8.230 nan 0.000 0.417 421 D N 5.180 125.579 120.400 -0.002 0.000 2.639 421 D HA 0.209 4.848 4.640 -0.000 0.000 0.233 421 D C -0.063 176.231 176.300 -0.010 0.000 1.161 421 D CA -0.292 53.743 54.000 0.058 0.000 1.003 421 D CB 0.105 40.998 40.800 0.155 0.000 1.034 421 D HN 0.259 nan 8.370 nan 0.000 0.514 422 L N 1.935 123.076 121.223 -0.137 0.000 2.540 422 L HA 0.153 4.493 4.340 -0.000 0.000 0.276 422 L C 0.487 177.192 176.870 -0.274 0.000 1.212 422 L CA 0.369 54.978 54.840 -0.385 0.000 0.893 422 L CB 0.469 41.994 42.059 -0.890 0.000 1.138 422 L HN 0.222 nan 8.230 nan 0.000 0.491 423 T N 2.026 116.441 114.554 -0.231 0.000 2.848 423 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 423 T C 0.053 174.720 174.700 -0.055 0.000 0.995 423 T CA -0.570 61.489 62.100 -0.068 0.000 0.970 423 T CB 1.811 70.602 68.868 -0.129 0.000 0.976 423 T HN 0.640 nan 8.240 nan 0.000 0.441 424 A N 2.841 125.746 122.820 0.141 0.000 2.805 424 A HA 0.556 4.876 4.320 -0.000 0.000 0.301 424 A C 1.825 179.272 177.584 -0.229 0.000 1.557 424 A CA -0.128 51.931 52.037 0.036 0.000 1.254 424 A CB -0.529 18.562 19.000 0.152 0.000 1.114 424 A HN 1.050 nan 8.150 nan 0.000 0.553 425 R N 2.924 123.206 120.500 -0.363 0.000 2.122 425 R HA -0.287 4.052 4.340 -0.000 0.000 0.236 425 R C 1.695 177.770 176.300 -0.374 0.000 1.129 425 R CA 2.481 58.282 56.100 -0.498 0.000 0.925 425 R CB -1.649 28.102 30.300 -0.915 0.000 0.850 425 R HN 0.954 nan 8.270 nan 0.000 0.431 426 N N 0.822 119.338 118.700 -0.306 0.000 2.223 426 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 426 N C 1.736 177.051 175.510 -0.325 0.000 1.016 426 N CA 2.000 54.926 53.050 -0.206 0.000 0.863 426 N CB -0.795 37.671 38.487 -0.034 0.000 0.983 426 N HN 0.350 nan 8.380 nan 0.000 0.429 427 V N 0.980 120.528 119.914 -0.609 0.000 2.453 427 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 427 V C 2.771 178.660 176.094 -0.341 0.000 1.048 427 V CA 1.730 63.611 62.300 -0.698 0.000 1.049 427 V CB -0.814 30.629 31.823 -0.634 0.000 0.672 427 V HN 0.398 nan 8.190 nan 0.000 0.457 428 Q N -0.177 119.397 119.800 -0.376 0.000 2.123 428 Q HA -0.246 4.094 4.340 -0.000 0.000 0.199 428 Q C 1.882 177.648 176.000 -0.389 0.000 0.966 428 Q CA 1.897 57.410 55.803 -0.485 0.000 0.845 428 Q CB -0.078 28.257 28.738 -0.672 0.000 0.907 428 Q HN 0.636 nan 8.270 nan 0.000 0.439 429 D N 0.548 120.780 120.400 -0.281 0.000 2.104 429 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 429 D C 1.643 177.887 176.300 -0.094 0.000 0.994 429 D CA 1.566 55.463 54.000 -0.172 0.000 0.830 429 D CB -0.035 40.696 40.800 -0.116 0.000 0.959 429 D HN 0.428 nan 8.370 nan 0.000 0.452 430 E N -0.234 119.938 120.200 -0.046 0.000 2.150 430 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 430 E C 1.870 178.476 176.600 0.010 0.000 0.985 430 E CA 0.939 57.357 56.400 0.030 0.000 0.814 430 E CB -0.013 29.777 29.700 0.151 0.000 0.752 430 E HN 0.238 nan 8.360 nan 0.000 0.466 431 A N 1.336 124.130 122.820 -0.044 0.000 1.897 431 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 431 A C 2.016 179.622 177.584 0.036 0.000 1.181 431 A CA 1.471 53.505 52.037 -0.005 0.000 0.620 431 A CB -0.268 18.704 19.000 -0.046 0.000 0.821 431 A HN 0.148 nan 8.150 nan 0.000 0.443 432 K N -0.122 120.266 120.400 -0.021 0.000 2.057 432 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 432 K C 2.171 178.795 176.600 0.040 0.000 1.049 432 K CA 1.590 57.911 56.287 0.056 0.000 0.931 432 K CB -0.145 32.346 32.500 -0.014 0.000 0.714 432 K HN 0.489 nan 8.250 nan 0.000 0.440 433 K N 1.688 122.096 120.400 0.013 0.000 2.026 433 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 433 K C 1.420 178.036 176.600 0.027 0.000 1.048 433 K CA 1.558 57.856 56.287 0.018 0.000 0.929 433 K CB 0.134 32.642 32.500 0.013 0.000 0.713 433 K HN 0.006 nan 8.250 nan 0.000 0.439 434 K N -0.852 119.568 120.400 0.034 0.000 2.444 434 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 434 K C 0.559 177.183 176.600 0.041 0.000 1.024 434 K CA 0.507 56.815 56.287 0.035 0.000 1.077 434 K CB 0.556 33.079 32.500 0.038 0.000 0.833 434 K HN 0.431 nan 8.250 nan 0.000 0.517 435 G N 2.121 110.954 108.800 0.054 0.000 2.246 435 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 435 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 435 G C -0.114 174.824 174.900 0.063 0.000 1.055 435 G CA 0.063 45.197 45.100 0.058 0.000 0.851 435 G HN 0.146 nan 8.290 nan 0.000 0.500 436 L N -0.640 120.635 121.223 0.086 0.000 2.358 436 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 436 L C -1.599 175.354 176.870 0.138 0.000 1.032 436 L CA -2.566 52.324 54.840 0.083 0.000 0.805 436 L CB 0.968 43.068 42.059 0.067 0.000 1.253 436 L HN -0.110 nan 8.230 nan 0.000 0.452 437 P HA -0.093 nan 4.420 nan 0.000 0.265 437 P C -0.518 176.928 177.300 0.242 0.000 1.187 437 P CA 0.099 63.277 63.100 0.129 0.000 0.766 437 P CB 0.282 32.020 31.700 0.062 0.000 0.820 438 W N 1.077 122.333 121.300 -0.072 0.000 2.863 438 W HA -0.002 4.658 4.660 -0.000 0.000 0.258 438 W C 2.036 178.481 176.519 -0.123 0.000 1.298 438 W CA 0.483 57.755 57.345 -0.121 0.000 1.451 438 W CB -1.691 27.663 29.460 -0.177 0.000 1.107 438 W HN 0.295 nan 8.180 nan 0.000 0.641 439 T N 1.492 116.127 114.554 0.134 0.000 2.567 439 T HA -0.293 4.057 4.350 -0.000 0.000 0.261 439 T C 1.752 176.397 174.700 -0.093 0.000 1.123 439 T CA 2.427 64.546 62.100 0.032 0.000 1.166 439 T CB -0.453 68.415 68.868 -0.001 0.000 0.860 439 T HN -0.130 nan 8.240 nan 0.000 0.436 440 I N 1.636 122.101 120.570 -0.175 0.000 2.179 440 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 440 I C 2.836 178.693 176.117 -0.433 0.000 1.088 440 I CA 1.914 62.964 61.300 -0.417 0.000 1.357 440 I CB -1.676 36.088 38.000 -0.393 0.000 1.051 440 I HN 0.407 nan 8.210 nan 0.000 0.409 441 S N 0.213 115.802 115.700 -0.186 0.000 2.469 441 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 441 S C 1.680 176.324 174.600 0.073 0.000 0.998 441 S CA 0.832 58.999 58.200 -0.054 0.000 0.957 441 S CB -0.079 63.008 63.200 -0.188 0.000 0.764 441 S HN 0.342 nan 8.310 nan 0.000 0.514 442 K N 0.123 120.534 120.400 0.019 0.000 2.380 442 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 442 K C 1.507 178.205 176.600 0.162 0.000 1.070 442 K CA 0.741 57.108 56.287 0.133 0.000 1.040 442 K CB 0.462 32.987 32.500 0.042 0.000 0.903 442 K HN 0.460 nan 8.250 nan 0.000 0.549 443 G N 0.196 108.963 108.800 -0.054 0.000 3.324 443 G HA2 0.131 4.091 3.960 -0.000 0.000 0.251 443 G HA3 0.131 4.091 3.960 -0.000 0.000 0.251 443 G C 0.126 174.858 174.900 -0.279 0.000 1.072 443 G CA -0.380 44.648 45.100 -0.120 0.000 0.787 443 G HN -0.032 nan 8.290 nan 0.000 0.537 444 F N 1.988 121.561 119.950 -0.628 0.000 2.626 444 F HA 0.069 4.596 4.527 0.000 0.000 0.354 444 F C 0.856 176.391 175.800 -0.442 0.000 1.168 444 F CA -0.366 57.167 58.000 -0.779 0.000 1.368 444 F CB 0.556 38.661 39.000 -1.490 0.000 1.092 444 F HN 0.022 nan 8.300 nan 0.000 0.612 445 D N 0.989 121.371 120.400 -0.030 0.000 2.478 445 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 445 D C 1.201 177.637 176.300 0.226 0.000 1.154 445 D CA 1.557 55.587 54.000 0.050 0.000 0.874 445 D CB 0.330 41.207 40.800 0.128 0.000 1.198 445 D HN 0.806 nan 8.370 nan 0.000 0.455 446 T N -2.075 112.602 114.554 0.204 0.000 6.885 446 T HA -0.274 4.076 4.350 -0.000 0.000 0.286 446 T C 0.455 175.324 174.700 0.281 0.000 2.119 446 T CA 0.640 62.875 62.100 0.226 0.000 3.358 446 T CB -2.082 66.935 68.868 0.248 0.000 1.764 446 T HN 0.215 nan 8.240 nan 0.000 1.202 450 I N 0.744 121.401 120.570 0.146 0.000 2.894 450 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 450 I C -0.195 176.154 176.117 0.387 0.000 1.188 450 I CA -0.404 61.033 61.300 0.228 0.000 1.014 450 I CB 2.234 40.353 38.000 0.197 0.000 1.242 450 I HN 0.607 nan 8.210 nan 0.000 0.430 451 S N 4.937 120.813 115.700 0.293 0.000 2.694 451 S HA 0.815 5.285 4.470 -0.000 0.000 0.278 451 S C 0.170 174.793 174.600 0.040 0.000 1.152 451 S CA -0.289 58.057 58.200 0.243 0.000 1.010 451 S CB 1.359 64.623 63.200 0.106 0.000 1.104 451 S HN 0.883 nan 8.310 nan 0.000 0.547 452 A N 0.213 122.793 122.820 -0.401 0.000 2.346 452 A HA 0.497 4.817 4.320 -0.000 0.000 0.252 452 A C 0.235 177.636 177.584 -0.304 0.000 1.089 452 A CA -0.706 50.853 52.037 -0.796 0.000 0.797 452 A CB -0.319 18.196 19.000 -0.808 0.000 1.047 452 A HN 0.911 nan 8.150 nan 0.000 0.494 453 I N 0.829 121.198 120.570 -0.335 0.000 2.638 453 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 453 I C -0.698 175.275 176.117 -0.241 0.000 1.088 453 I CA -0.185 60.821 61.300 -0.490 0.000 1.397 453 I CB 1.020 38.572 38.000 -0.746 0.000 1.414 453 I HN 0.273 nan 8.210 nan 0.000 0.566 454 V N 7.053 126.868 119.914 -0.166 0.000 2.293 454 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 454 V C 0.217 176.310 176.094 -0.001 0.000 1.021 454 V CA -0.473 61.814 62.300 -0.021 0.000 0.815 454 V CB 0.868 32.745 31.823 0.090 0.000 1.025 454 V HN 0.816 nan 8.190 nan 0.000 0.448 455 S N 4.572 120.233 115.700 -0.065 0.000 2.558 455 S HA 0.047 4.517 4.470 -0.000 0.000 0.288 455 S C 1.585 176.018 174.600 -0.279 0.000 1.318 455 S CA -0.295 57.826 58.200 -0.132 0.000 1.056 455 S CB 0.492 63.623 63.200 -0.115 0.000 0.853 455 S HN 0.903 nan 8.310 nan 0.000 0.505 456 R N 2.939 123.183 120.500 -0.426 0.000 2.105 456 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 456 R C 1.594 177.467 176.300 -0.711 0.000 1.135 456 R CA 1.965 57.490 56.100 -0.958 0.000 0.967 456 R CB -0.756 29.185 30.300 -0.598 0.000 0.861 456 R HN 0.835 nan 8.270 nan 0.000 0.442 457 E N 1.764 121.785 120.200 -0.298 0.000 2.233 457 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 457 E C 1.513 178.033 176.600 -0.134 0.000 1.004 457 E CA 1.341 57.663 56.400 -0.130 0.000 0.819 457 E CB -0.309 29.346 29.700 -0.075 0.000 0.738 457 E HN 0.465 nan 8.360 nan 0.000 0.478 458 K N 0.334 120.624 120.400 -0.183 0.000 2.362 458 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 458 K C 0.628 177.305 176.600 0.128 0.000 1.046 458 K CA 1.222 57.502 56.287 -0.012 0.000 0.952 458 K CB -0.061 32.483 32.500 0.073 0.000 0.753 458 K HN 0.385 nan 8.250 nan 0.000 0.466 459 F N -2.334 117.735 119.950 0.198 0.000 2.802 459 F HA 0.259 4.786 4.527 -0.000 0.000 0.346 459 F C 1.056 176.978 175.800 0.203 0.000 1.229 459 F CA -0.684 57.461 58.000 0.242 0.000 1.142 459 F CB -0.560 38.566 39.000 0.209 0.000 1.146 459 F HN -0.206 nan 8.300 nan 0.000 0.510 460 S N -1.057 114.667 115.700 0.039 0.000 2.442 460 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 460 S C 2.054 176.536 174.600 -0.196 0.000 1.007 460 S CA 1.406 59.519 58.200 -0.145 0.000 0.965 460 S CB -0.669 62.503 63.200 -0.047 0.000 0.773 460 S HN 0.463 nan 8.310 nan 0.000 0.504 461 S N 0.068 115.698 115.700 -0.116 0.000 2.500 461 S HA 0.038 4.508 4.470 -0.000 0.000 0.239 461 S C 0.273 174.544 174.600 -0.547 0.000 0.989 461 S CA 0.423 58.425 58.200 -0.331 0.000 0.951 461 S CB -0.406 62.553 63.200 -0.400 0.000 0.759 461 S HN 0.763 nan 8.310 nan 0.000 0.523 462 Y N 0.593 120.855 120.300 -0.063 0.000 2.696 462 Y HA 0.427 4.976 4.550 -0.000 0.000 0.260 462 Y C 1.388 177.225 175.900 -0.105 0.000 1.165 462 Y CA -0.734 57.324 58.100 -0.071 0.000 1.189 462 Y CB -0.003 38.417 38.460 -0.065 0.000 1.180 462 Y HN 0.077 nan 8.280 nan 0.000 0.538 463 K N 0.946 121.239 120.400 -0.178 0.000 2.127 463 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 463 K C 2.188 178.694 176.600 -0.156 0.000 1.050 463 K CA 2.298 58.328 56.287 -0.428 0.000 0.929 463 K CB -0.091 32.077 32.500 -0.553 0.000 0.715 463 K HN 0.467 nan 8.250 nan 0.000 0.457 464 S N -0.313 115.333 115.700 -0.090 0.000 2.423 464 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 464 S C 0.620 175.212 174.600 -0.014 0.000 1.014 464 S CA 0.461 58.636 58.200 -0.042 0.000 0.965 464 S CB 0.043 63.213 63.200 -0.049 0.000 0.785 464 S HN 0.305 nan 8.310 nan 0.000 0.495 465 N N -0.304 118.403 118.700 0.013 0.000 2.600 465 N HA 0.272 5.012 4.740 -0.000 0.000 0.272 465 N C -1.197 174.333 175.510 0.033 0.000 1.095 465 N CA -0.293 52.766 53.050 0.015 0.000 0.993 465 N CB 1.579 40.059 38.487 -0.012 0.000 1.603 465 N HN 0.069 nan 8.380 nan 0.000 0.526 466 L N 2.665 123.916 121.223 0.046 0.000 2.693 466 L HA 0.286 4.626 4.340 -0.000 0.000 0.235 466 L C 2.067 178.928 176.870 -0.016 0.000 1.127 466 L CA 0.304 55.139 54.840 -0.008 0.000 0.914 466 L CB -0.219 41.902 42.059 0.104 0.000 1.193 466 L HN 0.563 nan 8.230 nan 0.000 0.502 467 Q N 0.704 120.516 119.800 0.020 0.000 2.135 467 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 467 Q C 1.066 177.057 176.000 -0.014 0.000 0.981 467 Q CA 1.933 57.754 55.803 0.030 0.000 0.856 467 Q CB 0.079 28.841 28.738 0.040 0.000 0.902 467 Q HN 0.412 nan 8.270 nan 0.000 0.425 468 D N -1.041 119.316 120.400 -0.072 0.000 2.379 468 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 468 D C 1.549 177.734 176.300 -0.191 0.000 1.065 468 D CA 0.344 54.287 54.000 -0.094 0.000 0.848 468 D CB 0.117 40.873 40.800 -0.073 0.000 0.949 468 D HN 0.564 nan 8.370 nan 0.000 0.509 469 I N -2.797 117.547 120.570 -0.377 0.000 2.761 469 I HA 0.070 4.239 4.170 -0.000 0.000 0.261 469 I C 0.167 175.902 176.117 -0.637 0.000 1.198 469 I CA 0.423 61.338 61.300 -0.643 0.000 1.482 469 I CB -0.246 37.114 38.000 -1.067 0.000 1.100 469 I HN -0.326 nan 8.210 nan 0.000 0.445 470 F N 1.916 121.762 119.950 -0.174 0.000 2.397 470 F HA 0.604 5.131 4.527 0.000 0.000 0.331 470 F C 0.476 176.237 175.800 -0.065 0.000 1.090 470 F CA -0.821 57.101 58.000 -0.131 0.000 1.065 470 F CB 1.057 39.977 39.000 -0.135 0.000 1.184 470 F HN -0.078 nan 8.300 nan 0.000 0.499 471 R N 1.644 122.240 120.500 0.161 0.000 2.575 471 R HA 0.746 5.086 4.340 -0.000 0.000 0.293 471 R C -2.255 174.084 176.300 0.066 0.000 0.983 471 R CA -0.616 55.536 56.100 0.087 0.000 0.887 471 R CB 1.879 32.202 30.300 0.038 0.000 1.184 471 R HN 0.587 nan 8.270 nan 0.000 0.445 472 V N 5.116 125.050 119.914 0.034 0.000 2.680 472 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 472 V C -1.321 174.748 176.094 -0.041 0.000 1.052 472 V CA -0.511 61.779 62.300 -0.015 0.000 0.908 472 V CB 1.780 33.580 31.823 -0.038 0.000 1.001 472 V HN 0.930 nan 8.190 nan 0.000 0.431 473 K N 4.427 124.793 120.400 -0.057 0.000 2.527 473 K HA 0.686 5.006 4.320 -0.000 0.000 0.260 473 K C -1.662 174.880 176.600 -0.097 0.000 0.937 473 K CA -0.617 55.631 56.287 -0.064 0.000 0.826 473 K CB 1.729 34.207 32.500 -0.037 0.000 1.359 473 K HN 0.607 nan 8.250 nan 0.000 0.434 474 C N 1.119 120.360 119.300 -0.100 0.000 2.535 474 C HA 0.711 5.171 4.460 -0.000 0.000 0.319 474 C C -0.991 173.916 174.990 -0.138 0.000 1.171 474 C CA 0.012 58.937 59.018 -0.155 0.000 1.394 474 C CB 1.263 28.870 27.740 -0.223 0.000 1.990 474 C HN 0.850 nan 8.230 nan 0.000 0.466 475 S N 2.960 118.595 115.700 -0.109 0.000 2.526 475 S HA 0.794 5.264 4.470 -0.000 0.000 0.293 475 S C -1.142 173.416 174.600 -0.069 0.000 1.092 475 S CA -0.513 57.657 58.200 -0.050 0.000 0.980 475 S CB 1.896 65.130 63.200 0.056 0.000 1.048 475 S HN 0.722 nan 8.310 nan 0.000 0.483 476 V N 3.644 123.520 119.914 -0.064 0.000 2.531 476 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 476 V C -0.334 175.754 176.094 -0.009 0.000 1.034 476 V CA -0.943 61.330 62.300 -0.045 0.000 0.865 476 V CB 1.387 33.181 31.823 -0.048 0.000 0.995 476 V HN 0.993 nan 8.190 nan 0.000 0.424 477 N N 3.830 122.530 118.700 -0.001 0.000 2.727 477 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 477 N C 1.147 176.654 175.510 -0.006 0.000 1.048 477 N CA 1.495 54.544 53.050 -0.002 0.000 0.714 477 N CB -1.061 37.427 38.487 0.001 0.000 0.959 477 N HN 1.605 nan 8.380 nan 0.000 0.544 478 G N -1.066 107.729 108.800 -0.008 0.000 2.162 478 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 478 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 478 G C -0.177 174.720 174.900 -0.006 0.000 0.976 478 G CA 0.633 45.724 45.100 -0.015 0.000 0.655 478 G HN 0.560 nan 8.290 nan 0.000 0.533 479 Q N -0.577 119.222 119.800 -0.001 0.000 2.333 479 Q HA 0.606 4.946 4.340 -0.000 0.000 0.268 479 Q C -0.261 175.739 176.000 -0.000 0.000 1.007 479 Q CA -1.023 54.780 55.803 -0.000 0.000 0.810 479 Q CB 2.256 30.994 28.738 0.000 0.000 1.264 479 Q HN 0.267 nan 8.270 nan 0.000 0.452 480 L N 3.242 124.467 121.223 0.004 0.000 2.477 480 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 480 L C 0.532 177.400 176.870 -0.002 0.000 1.157 480 L CA 1.145 55.985 54.840 0.001 0.000 0.889 480 L CB 0.174 42.237 42.059 0.006 0.000 1.158 480 L HN 0.643 nan 8.230 nan 0.000 0.473 481 R N 2.451 122.946 120.500 -0.007 0.000 2.225 481 R HA 0.248 4.588 4.340 -0.000 0.000 0.194 481 R C -0.263 176.048 176.300 0.017 0.000 0.949 481 R CA 0.062 56.174 56.100 0.020 0.000 1.088 481 R CB 0.457 30.806 30.300 0.081 0.000 1.106 481 R HN 0.638 nan 8.270 nan 0.000 0.566 482 Q N 0.597 120.395 119.800 -0.003 0.000 2.356 482 Q HA 0.283 4.623 4.340 -0.000 0.000 0.270 482 Q C -1.728 174.248 176.000 -0.041 0.000 1.058 482 Q CA -0.565 55.224 55.803 -0.024 0.000 0.802 482 Q CB 2.723 31.448 28.738 -0.022 0.000 1.303 482 Q HN -0.151 nan 8.270 nan 0.000 0.444 483 D N 1.242 121.616 120.400 -0.043 0.000 2.351 483 D HA 0.387 5.027 4.640 -0.000 0.000 0.235 483 D C -1.346 174.940 176.300 -0.023 0.000 1.331 483 D CA -0.066 53.916 54.000 -0.031 0.000 0.959 483 D CB 0.864 41.655 40.800 -0.015 0.000 1.432 483 D HN 0.647 nan 8.370 nan 0.000 0.544 484 G N 0.556 109.339 108.800 -0.027 0.000 2.563 484 G HA2 0.667 4.627 3.960 -0.000 0.000 0.302 484 G HA3 0.667 4.627 3.960 -0.000 0.000 0.302 484 G C -0.180 174.777 174.900 0.095 0.000 1.301 484 G CA -0.728 44.388 45.100 0.026 0.000 0.965 484 G HN 0.399 nan 8.290 nan 0.000 0.480 485 G N -0.749 108.131 108.800 0.133 0.000 2.389 485 G HA2 0.445 4.405 3.960 -0.000 0.000 0.317 485 G HA3 0.445 4.405 3.960 -0.000 0.000 0.317 485 G C 1.069 176.091 174.900 0.202 0.000 1.137 485 G CA 0.399 45.576 45.100 0.129 0.000 0.870 485 G HN 0.956 nan 8.290 nan 0.000 0.496 486 T N -0.719 113.936 114.554 0.167 0.000 3.098 486 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 486 T C 1.731 176.410 174.700 -0.035 0.000 1.145 486 T CA 1.059 63.217 62.100 0.097 0.000 1.092 486 T CB -0.212 68.739 68.868 0.138 0.000 0.908 486 T HN 0.611 nan 8.240 nan 0.000 0.526 487 N N 1.302 119.996 118.700 -0.010 0.000 2.515 487 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 487 N C 0.643 176.114 175.510 -0.066 0.000 1.109 487 N CA 0.099 53.125 53.050 -0.039 0.000 0.903 487 N CB -0.288 38.184 38.487 -0.025 0.000 0.969 487 N HN 0.432 nan 8.380 nan 0.000 0.450 491 H N 3.291 122.254 119.070 -0.178 0.000 2.597 491 H HA 0.336 4.892 4.556 0.000 0.000 0.303 491 H C -2.285 172.944 175.328 -0.165 0.000 1.057 491 H CA -1.653 54.294 56.048 -0.169 0.000 1.261 491 H CB 0.711 30.372 29.762 -0.169 0.000 1.397 491 H HN -0.001 nan 8.280 nan 0.000 0.461 492 P HA -0.089 nan 4.420 nan 0.000 0.271 492 P C 0.640 177.915 177.300 -0.042 0.000 1.233 492 P CA -0.485 62.576 63.100 -0.064 0.000 0.789 492 P CB 1.311 33.001 31.700 -0.017 0.000 0.951 493 L N 1.428 122.694 121.223 0.072 0.000 1.997 493 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 493 L C 2.785 179.723 176.870 0.114 0.000 1.074 493 L CA 2.148 57.047 54.840 0.098 0.000 0.763 493 L CB -2.208 39.932 42.059 0.135 0.000 0.890 493 L HN 0.615 nan 8.230 nan 0.000 0.434 494 H N -0.760 118.341 119.070 0.053 0.000 2.421 494 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 494 H C 1.852 177.218 175.328 0.062 0.000 1.087 494 H CA 1.430 57.512 56.048 0.056 0.000 1.330 494 H CB -0.415 29.377 29.762 0.051 0.000 1.388 494 H HN 0.364 nan 8.280 nan 0.000 0.526 495 K N 0.340 120.516 120.400 -0.373 0.000 2.228 495 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 495 K C 2.469 179.070 176.600 0.002 0.000 1.051 495 K CA 0.702 56.874 56.287 -0.191 0.000 0.960 495 K CB 0.284 32.636 32.500 -0.246 0.000 0.743 495 K HN 0.234 nan 8.250 nan 0.000 0.458 496 I N 1.197 121.778 120.570 0.020 0.000 2.163 496 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 496 I C 2.144 178.305 176.117 0.073 0.000 1.081 496 I CA 1.305 62.664 61.300 0.100 0.000 1.353 496 I CB -0.296 37.756 38.000 0.087 0.000 1.054 496 I HN 0.103 nan 8.210 nan 0.000 0.407 497 L N 0.127 121.380 121.223 0.050 0.000 2.042 497 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 497 L C 2.741 179.618 176.870 0.012 0.000 1.076 497 L CA 1.330 56.185 54.840 0.026 0.000 0.749 497 L CB -0.734 41.353 42.059 0.047 0.000 0.893 497 L HN 0.396 nan 8.230 nan 0.000 0.432 498 Q N -0.116 119.708 119.800 0.040 0.000 2.016 498 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 498 Q C 2.219 178.232 176.000 0.022 0.000 0.978 498 Q CA 2.026 57.851 55.803 0.036 0.000 0.833 498 Q CB -0.201 28.574 28.738 0.062 0.000 0.895 498 Q HN 0.524 nan 8.270 nan 0.000 0.427 499 H N 0.658 119.699 119.070 -0.049 0.000 2.290 499 H HA -0.077 4.479 4.556 0.000 0.000 0.298 499 H C 2.156 177.370 175.328 -0.189 0.000 1.087 499 H CA 2.383 58.387 56.048 -0.073 0.000 1.291 499 H CB -0.400 29.358 29.762 -0.006 0.000 1.369 499 H HN 0.239 nan 8.280 nan 0.000 0.492 500 I N 0.033 120.427 120.570 -0.294 0.000 2.151 500 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 500 I C 2.627 178.544 176.117 -0.333 0.000 1.080 500 I CA 1.659 62.658 61.300 -0.501 0.000 1.339 500 I CB -0.615 37.131 38.000 -0.423 0.000 1.039 500 I HN 0.453 nan 8.210 nan 0.000 0.409 501 S N 0.109 115.691 115.700 -0.197 0.000 2.440 501 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 501 S C 1.297 175.813 174.600 -0.139 0.000 1.010 501 S CA 1.074 59.194 58.200 -0.133 0.000 0.972 501 S CB -1.335 61.824 63.200 -0.070 0.000 0.774 501 S HN 0.628 nan 8.310 nan 0.000 0.501 505 S N 5.548 121.202 115.700 -0.076 0.000 2.558 505 S HA 0.314 4.784 4.470 -0.000 0.000 0.291 505 S C 0.040 174.618 174.600 -0.037 0.000 1.306 505 S CA 0.012 58.184 58.200 -0.046 0.000 1.056 505 S CB 0.426 63.618 63.200 -0.013 0.000 0.836 505 S HN 0.314 nan 8.310 nan 0.000 0.504 506 L N 2.890 124.094 121.223 -0.031 0.000 2.344 506 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 506 L C 0.433 177.281 176.870 -0.036 0.000 1.035 506 L CA -0.488 54.329 54.840 -0.038 0.000 0.807 506 L CB 1.127 43.156 42.059 -0.049 0.000 1.237 506 L HN 0.741 nan 8.230 nan 0.000 0.442 507 E N 1.370 121.520 120.200 -0.084 0.000 2.416 507 E HA 0.523 4.872 4.350 -0.000 0.000 0.273 507 E C -2.826 173.635 176.600 -0.232 0.000 0.935 507 E CA -2.584 53.681 56.400 -0.225 0.000 0.784 507 E CB 1.607 31.238 29.700 -0.116 0.000 1.301 507 E HN 0.169 nan 8.360 nan 0.000 0.454 508 P HA -0.004 nan 4.420 nan 0.000 0.261 508 P C 0.612 177.859 177.300 -0.089 0.000 1.173 508 P CA 2.064 65.049 63.100 -0.193 0.000 0.760 508 P CB 0.403 31.981 31.700 -0.203 0.000 0.783 509 G N 2.071 110.850 108.800 -0.036 0.000 2.234 509 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 509 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 509 G C -0.041 174.877 174.900 0.031 0.000 0.997 509 G CA -0.339 44.773 45.100 0.019 0.000 0.623 509 G HN 0.500 nan 8.290 nan 0.000 0.514 510 D N 0.734 121.132 120.400 -0.003 0.000 2.455 510 D HA 0.417 5.057 4.640 -0.000 0.000 0.241 510 D C 0.805 177.121 176.300 0.026 0.000 1.138 510 D CA 0.416 54.418 54.000 0.003 0.000 0.877 510 D CB 0.717 41.503 40.800 -0.023 0.000 1.187 510 D HN 0.382 nan 8.370 nan 0.000 0.451 511 I N 3.222 123.816 120.570 0.039 0.000 2.336 511 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 511 I C 0.033 176.163 176.117 0.022 0.000 0.991 511 I CA -0.558 60.776 61.300 0.057 0.000 1.227 511 I CB 1.001 39.058 38.000 0.096 0.000 1.366 511 I HN 0.085 nan 8.210 nan 0.000 0.466 512 I N 7.314 127.891 120.570 0.013 0.000 2.382 512 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 512 I C -0.443 175.671 176.117 -0.005 0.000 1.002 512 I CA -0.554 60.744 61.300 -0.003 0.000 1.135 512 I CB 1.384 39.384 38.000 -0.001 0.000 1.288 512 I HN 0.306 nan 8.210 nan 0.000 0.448 513 L N 5.815 127.026 121.223 -0.020 0.000 2.276 513 L HA 0.273 4.612 4.340 -0.000 0.000 0.286 513 L C 1.280 178.140 176.870 -0.017 0.000 1.061 513 L CA -0.280 54.552 54.840 -0.014 0.000 0.807 513 L CB 1.313 43.368 42.059 -0.007 0.000 1.177 513 L HN 0.674 nan 8.230 nan 0.000 0.429 514 T N -1.230 113.332 114.554 0.014 0.000 3.188 514 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 514 T C 0.678 175.443 174.700 0.108 0.000 1.077 514 T CA 0.086 62.209 62.100 0.037 0.000 0.967 514 T CB -0.002 68.891 68.868 0.042 0.000 1.006 514 T HN 0.951 nan 8.240 nan 0.000 0.552 515 G N -0.094 108.772 108.800 0.111 0.000 2.587 515 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 515 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 515 G C -0.664 174.307 174.900 0.119 0.000 1.236 515 G CA -0.490 44.722 45.100 0.187 0.000 0.820 515 G HN 0.560 nan 8.290 nan 0.000 0.645 516 T N 2.310 116.831 114.554 -0.055 0.000 2.885 516 T HA 0.838 5.188 4.350 -0.000 0.000 0.285 516 T C -2.315 171.969 174.700 -0.693 0.000 1.019 516 T CA -1.110 60.777 62.100 -0.355 0.000 1.010 516 T CB 2.120 70.907 68.868 -0.135 0.000 1.022 516 T HN 0.601 nan 8.240 nan 0.000 0.466 517 P HA 0.429 nan 4.420 nan 0.000 0.278 517 P C -0.756 176.401 177.300 -0.238 0.000 1.258 517 P CA -0.502 62.215 63.100 -0.638 0.000 0.811 517 P CB 0.530 31.916 31.700 -0.522 0.000 1.063 518 A N 0.199 122.947 122.820 -0.120 0.000 2.536 518 A HA 0.394 4.714 4.320 -0.000 0.000 0.234 518 A C 1.273 178.812 177.584 -0.076 0.000 1.076 518 A CA 0.980 52.970 52.037 -0.078 0.000 0.769 518 A CB -1.512 17.447 19.000 -0.069 0.000 1.020 518 A HN 0.923 nan 8.150 nan 0.000 0.508 519 G N -0.373 108.387 108.800 -0.067 0.000 2.148 519 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.157 519 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.157 519 G C 0.003 174.858 174.900 -0.075 0.000 1.012 519 G CA -0.194 44.874 45.100 -0.053 0.000 0.677 519 G HN 1.352 nan 8.290 nan 0.000 0.506 520 V N 0.716 120.539 119.914 -0.152 0.000 2.694 520 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 520 V C 1.299 177.080 176.094 -0.522 0.000 1.054 520 V CA 1.231 63.326 62.300 -0.341 0.000 1.161 520 V CB 1.055 32.727 31.823 -0.251 0.000 0.916 520 V HN 0.880 nan 8.190 nan 0.000 0.490 521 G N 3.347 111.588 108.800 -0.932 0.000 3.015 521 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 521 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 521 G C -1.132 173.339 174.900 -0.714 0.000 1.386 521 G CA -0.522 44.186 45.100 -0.652 0.000 0.959 521 G HN 0.663 nan 8.290 nan 0.000 0.522 522 E N -1.094 118.914 120.200 -0.320 0.000 2.227 522 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 522 E C -1.042 175.578 176.600 0.034 0.000 0.990 522 E CA -0.634 55.714 56.400 -0.086 0.000 0.856 522 E CB 1.506 31.212 29.700 0.010 0.000 1.159 522 E HN 0.263 nan 8.360 nan 0.000 0.401 523 L N 2.678 123.931 121.223 0.049 0.000 2.386 523 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 523 L C -0.460 176.426 176.870 0.027 0.000 0.993 523 L CA -0.697 54.169 54.840 0.043 0.000 0.819 523 L CB 1.921 43.992 42.059 0.021 0.000 1.294 523 L HN 0.490 nan 8.230 nan 0.000 0.414 524 K N 2.722 123.139 120.400 0.028 0.000 2.443 524 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 524 K C -2.639 173.979 176.600 0.031 0.000 0.972 524 K CA -1.981 54.324 56.287 0.031 0.000 0.833 524 K CB 2.398 34.916 32.500 0.031 0.000 1.317 524 K HN 0.173 nan 8.250 nan 0.000 0.441 525 P HA -0.090 nan 4.420 nan 0.000 0.261 525 P C 0.464 177.783 177.300 0.031 0.000 1.173 525 P CA 1.302 64.427 63.100 0.042 0.000 0.760 525 P CB 0.395 32.128 31.700 0.056 0.000 0.783 526 G N 2.069 110.884 108.800 0.025 0.000 2.254 526 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 526 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 526 G C 0.039 174.948 174.900 0.016 0.000 1.003 526 G CA -0.325 44.787 45.100 0.020 0.000 0.622 526 G HN 0.499 nan 8.290 nan 0.000 0.507 527 D N 1.239 121.649 120.400 0.017 0.000 2.399 527 D HA 0.510 5.150 4.640 -0.000 0.000 0.241 527 D C 0.741 177.052 176.300 0.018 0.000 1.133 527 D CA 0.228 54.238 54.000 0.016 0.000 0.890 527 D CB 0.495 41.306 40.800 0.018 0.000 1.201 527 D HN 0.158 nan 8.370 nan 0.000 0.432 528 R N 1.012 121.522 120.500 0.017 0.000 2.387 528 R HA 0.488 4.828 4.340 -0.000 0.000 0.314 528 R C -0.904 175.416 176.300 0.034 0.000 0.958 528 R CA -0.892 55.224 56.100 0.027 0.000 0.846 528 R CB 1.261 31.570 30.300 0.016 0.000 1.147 528 R HN 0.117 nan 8.270 nan 0.000 0.447 529 V N 3.342 123.293 119.914 0.063 0.000 2.417 529 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 529 V C -0.528 175.639 176.094 0.121 0.000 1.024 529 V CA -0.831 61.498 62.300 0.049 0.000 0.861 529 V CB 1.450 33.282 31.823 0.016 0.000 0.985 529 V HN 0.686 nan 8.190 nan 0.000 0.436 530 H N 3.777 122.836 119.070 -0.018 0.000 2.539 530 H HA 0.689 5.245 4.556 -0.000 0.000 0.332 530 H C -0.864 174.455 175.328 -0.015 0.000 1.031 530 H CA -0.437 55.609 56.048 -0.004 0.000 1.206 530 H CB 1.238 30.989 29.762 -0.018 0.000 1.446 530 H HN 0.791 nan 8.280 nan 0.000 0.496 531 C N 4.091 123.132 119.300 -0.433 0.000 2.634 531 C HA 0.629 5.089 4.460 -0.000 0.000 0.313 531 C C -0.472 174.286 174.990 -0.387 0.000 1.198 531 C CA -0.880 57.944 59.018 -0.324 0.000 1.605 531 C CB 1.408 29.076 27.740 -0.121 0.000 2.196 531 C HN 0.862 nan 8.230 nan 0.000 0.486 532 E N 0.651 120.707 120.200 -0.240 0.000 2.367 532 E HA 0.644 4.994 4.350 -0.000 0.000 0.273 532 E C -1.626 174.933 176.600 -0.068 0.000 0.903 532 E CA -0.633 55.679 56.400 -0.147 0.000 0.764 532 E CB 2.354 31.990 29.700 -0.107 0.000 1.252 532 E HN 0.543 nan 8.360 nan 0.000 0.446 533 L N 3.685 124.891 121.223 -0.029 0.000 2.409 533 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 533 L C -1.711 175.189 176.870 0.050 0.000 0.980 533 L CA -0.615 54.227 54.840 0.002 0.000 0.826 533 L CB 0.909 42.954 42.059 -0.023 0.000 1.268 533 L HN 0.510 nan 8.230 nan 0.000 0.407 534 L N 4.014 125.285 121.223 0.081 0.000 2.334 534 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 534 L C -0.539 176.396 176.870 0.109 0.000 1.013 534 L CA -0.598 54.287 54.840 0.075 0.000 0.816 534 L CB 2.076 44.155 42.059 0.032 0.000 1.278 534 L HN 0.590 nan 8.230 nan 0.000 0.431 535 Q N 2.140 121.954 119.800 0.024 0.000 2.339 535 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 535 Q C -0.715 175.167 176.000 -0.196 0.000 1.027 535 Q CA -0.419 55.295 55.803 -0.149 0.000 0.759 535 Q CB 0.818 29.514 28.738 -0.069 0.000 1.244 535 Q HN 0.701 nan 8.270 nan 0.000 0.464 536 N N 4.108 122.637 118.700 -0.286 0.000 2.740 536 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 536 N C -0.933 174.521 175.510 -0.094 0.000 1.062 536 N CA 0.970 53.894 53.050 -0.211 0.000 0.704 536 N CB -0.848 37.507 38.487 -0.220 0.000 0.968 536 N HN 0.864 nan 8.380 nan 0.000 0.547 537 N N -1.833 116.826 118.700 -0.068 0.000 2.782 537 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 537 N C -1.497 174.008 175.510 -0.009 0.000 1.101 537 N CA 1.472 54.506 53.050 -0.027 0.000 0.764 537 N CB -0.643 37.831 38.487 -0.022 0.000 1.122 537 N HN 0.564 nan 8.380 nan 0.000 0.561 538 D N 0.839 121.234 120.400 -0.008 0.000 2.308 538 D HA 0.120 4.760 4.640 -0.000 0.000 0.242 538 D C 0.206 176.523 176.300 0.029 0.000 1.059 538 D CA -0.381 53.627 54.000 0.014 0.000 0.830 538 D CB 1.005 41.816 40.800 0.018 0.000 1.161 538 D HN 0.016 nan 8.370 nan 0.000 0.494 539 N N 2.484 121.205 118.700 0.034 0.000 2.447 539 N HA 0.012 4.752 4.740 -0.000 0.000 0.263 539 N C 0.732 176.272 175.510 0.050 0.000 1.226 539 N CA 0.185 53.260 53.050 0.042 0.000 0.906 539 N CB 0.726 39.239 38.487 0.044 0.000 1.060 539 N HN 0.542 nan 8.380 nan 0.000 0.468 540 I N 0.453 121.059 120.570 0.058 0.000 4.526 540 I HA 0.307 4.476 4.170 -0.000 0.000 0.330 540 I C -0.766 175.381 176.117 0.050 0.000 1.323 540 I CA -0.236 61.105 61.300 0.068 0.000 1.218 540 I CB 0.637 38.703 38.000 0.110 0.000 1.233 540 I HN 0.011 nan 8.210 nan 0.000 0.430 541 V N 2.522 122.457 119.914 0.035 0.000 2.711 541 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 541 V C -1.379 174.717 176.094 0.004 0.000 1.097 541 V CA -0.444 61.866 62.300 0.017 0.000 0.906 541 V CB 2.151 33.974 31.823 0.000 0.000 1.015 541 V HN 0.280 nan 8.190 nan 0.000 0.427 545 F N 0.784 120.733 119.950 -0.001 0.000 2.588 545 F HA 0.400 4.927 4.527 -0.000 0.000 0.310 545 F C -0.011 175.766 175.800 -0.038 0.000 1.082 545 F CA -0.522 57.462 58.000 -0.027 0.000 0.929 545 F CB 2.114 41.090 39.000 -0.039 0.000 1.254 545 F HN 0.188 nan 8.300 nan 0.000 0.455 546 E N 1.273 121.549 120.200 0.127 0.000 2.199 546 E HA 0.531 4.880 4.350 -0.000 0.000 0.269 546 E C -1.425 175.186 176.600 0.018 0.000 0.899 546 E CA -0.792 55.635 56.400 0.045 0.000 0.772 546 E CB 1.827 31.526 29.700 -0.001 0.000 1.155 546 E HN 0.459 nan 8.360 nan 0.000 0.408 547 C N 2.372 121.676 119.300 0.006 0.000 2.365 547 C HA 0.507 4.967 4.460 -0.000 0.000 0.351 547 C C 0.368 175.352 174.990 -0.009 0.000 1.240 547 C CA -0.474 58.535 59.018 -0.015 0.000 2.062 547 C CB 0.046 27.789 27.740 0.004 0.000 2.387 547 C HN 0.807 nan 8.230 nan 0.000 0.537 548 E N 0.456 120.651 120.200 -0.008 0.000 2.459 548 E HA 0.287 4.637 4.350 -0.000 0.000 0.275 548 E C -1.112 175.590 176.600 0.171 0.000 0.987 548 E CA -0.815 55.623 56.400 0.063 0.000 0.828 548 E CB 1.121 30.849 29.700 0.046 0.000 1.428 548 E HN 0.608 nan 8.360 nan 0.000 0.457 549 N N 1.805 120.626 118.700 0.202 0.000 2.488 549 N HA 0.112 4.852 4.740 -0.000 0.000 0.274 549 N C -0.573 175.121 175.510 0.306 0.000 1.111 549 N CA -0.062 53.111 53.050 0.205 0.000 0.974 549 N CB 1.000 39.564 38.487 0.128 0.000 1.089 549 N HN 0.302 nan 8.380 nan 0.000 0.465 550 R N 3.472 124.115 120.500 0.238 0.000 2.389 550 R HA 0.161 4.501 4.340 -0.000 0.000 0.295 550 R C -1.696 174.590 176.300 -0.023 0.000 1.075 550 R CA -0.924 55.214 56.100 0.063 0.000 1.005 550 R CB 0.638 30.960 30.300 0.038 0.000 0.987 550 R HN 0.414 nan 8.270 nan 0.000 0.452 551 P HA 0.136 nan 4.420 nan 0.000 0.330 551 P C 0.026 177.307 177.300 -0.032 0.000 1.434 551 P CA 0.361 63.422 63.100 -0.066 0.000 0.873 551 P CB -0.244 31.395 31.700 -0.103 0.000 2.146 552 G N 0.223 109.006 108.800 -0.030 0.000 2.801 552 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 552 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 552 G C -1.604 173.320 174.900 0.040 0.000 1.385 552 G CA 0.195 45.300 45.100 0.008 0.000 0.894 552 G HN 0.574 nan 8.290 nan 0.000 0.562 553 P HA 0.130 nan 4.420 nan 0.000 0.261 553 P C 0.315 177.657 177.300 0.070 0.000 1.268 553 P CA 0.137 63.267 63.100 0.049 0.000 0.833 553 P CB 0.216 31.937 31.700 0.035 0.000 1.231 554 Y N 2.381 122.702 120.300 0.034 0.000 2.497 554 Y HA 0.185 4.734 4.550 -0.000 0.000 0.334 554 Y C 0.331 176.270 175.900 0.064 0.000 1.199 554 Y CA 0.317 58.459 58.100 0.069 0.000 1.425 554 Y CB 0.504 39.038 38.460 0.123 0.000 1.291 554 Y HN -0.066 nan 8.280 nan 0.000 0.562 555 E N 6.775 126.418 120.200 -0.928 0.000 2.349 555 E HA 0.161 4.511 4.350 -0.000 0.000 0.290 555 E C -2.199 173.997 176.600 -0.675 0.000 0.901 555 E CA -0.713 55.350 56.400 -0.562 0.000 0.800 555 E CB 0.700 30.246 29.700 -0.256 0.000 1.303 555 E HN 0.555 nan 8.360 nan 0.000 0.397 556 F N 5.078 124.764 119.950 -0.441 0.000 2.411 556 F HA 0.541 5.068 4.527 -0.000 0.000 0.355 556 F C -0.722 175.022 175.800 -0.093 0.000 1.117 556 F CA -0.292 57.607 58.000 -0.167 0.000 1.139 556 F CB 0.550 39.632 39.000 0.136 0.000 1.120 556 F HN 0.320 nan 8.300 nan 0.000 0.493 557 R N 4.815 124.788 120.500 -0.877 0.000 2.621 557 R HA 0.231 4.571 4.340 -0.000 0.000 0.284 557 R C -0.579 175.131 176.300 -0.984 0.000 0.998 557 R CA -0.926 54.750 56.100 -0.707 0.000 0.895 557 R CB 1.897 31.981 30.300 -0.361 0.000 1.195 557 R HN 0.788 nan 8.270 nan 0.000 0.450 558 E N 0.000 119.754 120.200 -0.743 0.000 2.725 558 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 558 E CA 0.000 56.115 56.400 -0.475 0.000 0.976 558 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 558 E HN 0.000 nan 8.360 nan 0.000 0.440