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_E 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 0.000 176.177 176.094 0.138 0.000 1.182 319 V CA 0.000 62.355 62.300 0.092 0.000 1.235 319 V CB 0.000 31.902 31.823 0.132 0.000 1.184 320 S N 5.489 121.251 115.700 0.102 0.000 2.480 320 S HA 0.786 5.255 4.470 -0.002 0.000 0.286 320 S C -0.306 174.346 174.600 0.087 0.000 1.180 320 S CA -0.399 57.861 58.200 0.101 0.000 1.075 320 S CB 1.001 64.236 63.200 0.059 0.000 0.996 320 S HN 0.542 nan 8.310 nan 0.000 0.487 321 I N 2.389 123.014 120.570 0.091 0.000 2.608 321 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 321 I C -0.031 176.086 176.117 -0.001 0.000 1.049 321 I CA -0.686 60.614 61.300 -0.000 0.000 1.063 321 I CB 2.143 40.055 38.000 -0.147 0.000 1.248 321 I HN 0.412 nan 8.210 nan 0.000 0.424 322 K N 5.736 126.123 120.400 -0.022 0.000 2.229 322 K HA 0.252 4.571 4.320 -0.002 0.000 0.247 322 K C 0.724 177.308 176.600 -0.028 0.000 1.117 322 K CA -0.284 55.995 56.287 -0.012 0.000 1.036 322 K CB 0.436 32.931 32.500 -0.009 0.000 1.654 322 K HN 0.515 nan 8.250 nan 0.000 0.405 323 K N 0.063 120.448 120.400 -0.025 0.000 2.173 323 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 323 K C 1.223 177.812 176.600 -0.019 0.000 1.046 323 K CA 1.935 58.204 56.287 -0.031 0.000 0.929 323 K CB -0.004 32.493 32.500 -0.005 0.000 0.720 323 K HN 0.491 nan 8.250 nan 0.000 0.453 324 S N -0.200 115.495 115.700 -0.009 0.000 2.851 324 S HA 0.077 4.546 4.470 -0.002 0.000 0.227 324 S C 0.536 175.131 174.600 -0.009 0.000 0.958 324 S CA -0.104 58.093 58.200 -0.006 0.000 0.990 324 S CB 0.338 63.538 63.200 -0.000 0.000 0.790 324 S HN -0.034 nan 8.310 nan 0.000 0.509 325 S N 0.476 116.166 115.700 -0.016 0.000 2.825 325 S HA 0.557 5.026 4.470 -0.002 0.000 0.242 325 S C 0.785 175.373 174.600 -0.020 0.000 0.980 325 S CA -0.275 57.916 58.200 -0.016 0.000 1.107 325 S CB 0.400 63.592 63.200 -0.014 0.000 1.172 325 S HN 0.960 nan 8.310 nan 0.000 0.483 326 G N 1.505 110.293 108.800 -0.019 0.000 2.136 326 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.242 326 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.242 326 G C -0.228 174.655 174.900 -0.028 0.000 0.989 326 G CA 0.180 45.271 45.100 -0.015 0.000 0.682 326 G HN 0.502 nan 8.290 nan 0.000 0.522 327 L N -0.935 120.252 121.223 -0.060 0.000 2.359 327 L HA 0.791 5.130 4.340 -0.002 0.000 0.256 327 L C -0.042 176.728 176.870 -0.166 0.000 1.026 327 L CA -1.207 53.562 54.840 -0.117 0.000 0.828 327 L CB 2.375 44.341 42.059 -0.155 0.000 1.406 327 L HN 0.200 nan 8.230 nan 0.000 0.413 328 N N -0.350 118.188 118.700 -0.270 0.000 3.373 328 N HA 0.422 5.161 4.740 -0.002 0.000 0.275 328 N C -2.075 173.155 175.510 -0.466 0.000 1.489 328 N CA -0.448 52.424 53.050 -0.297 0.000 0.872 328 N CB 1.526 39.964 38.487 -0.081 0.000 1.555 328 N HN 0.274 nan 8.380 nan 0.000 0.500 329 F N 0.843 120.796 119.950 0.005 0.000 2.469 329 F HA 0.344 4.871 4.527 -0.000 0.000 0.332 329 F C 0.456 176.254 175.800 -0.004 0.000 1.103 329 F CA -0.655 57.344 58.000 -0.001 0.000 0.979 329 F CB 1.317 40.316 39.000 -0.002 0.000 1.137 329 F HN 0.175 nan 8.300 nan 0.000 0.463 330 D N 3.179 123.687 120.400 0.180 0.000 2.432 330 D HA 0.120 4.759 4.640 -0.002 0.000 0.265 330 D C -0.411 175.939 176.300 0.084 0.000 1.160 330 D CA -0.217 53.837 54.000 0.091 0.000 0.911 330 D CB 0.056 40.874 40.800 0.030 0.000 1.052 330 D HN 0.704 nan 8.370 nan 0.000 0.508 331 N N 2.793 121.539 118.700 0.077 0.000 2.726 331 N HA -0.243 4.496 4.740 -0.002 0.000 0.253 331 N C 0.157 175.692 175.510 0.041 0.000 1.059 331 N CA 1.473 54.547 53.050 0.040 0.000 0.701 331 N CB -1.274 37.227 38.487 0.023 0.000 0.899 331 N HN 0.546 nan 8.380 nan 0.000 0.548 332 T N -3.541 111.041 114.554 0.047 0.000 10.376 332 T HA -0.263 4.086 4.350 -0.002 0.000 0.366 332 T C 0.441 175.252 174.700 0.185 0.000 1.790 332 T CA 1.860 63.962 62.100 0.003 0.000 2.837 332 T CB -1.468 67.379 68.868 -0.035 0.000 2.485 332 T HN 1.211 nan 8.240 nan 0.000 0.947 333 A N 1.305 124.232 122.820 0.178 0.000 2.425 333 A HA 0.632 4.951 4.320 -0.002 0.000 0.249 333 A C 0.375 178.087 177.584 0.212 0.000 1.084 333 A CA -0.242 51.894 52.037 0.165 0.000 0.781 333 A CB 0.037 19.074 19.000 0.063 0.000 1.019 333 A HN 0.583 nan 8.150 nan 0.000 0.490 334 I N 1.528 122.168 120.570 0.116 0.000 2.441 334 I HA 0.425 4.594 4.170 -0.002 0.000 0.287 334 I C 0.683 176.740 176.117 -0.100 0.000 1.049 334 I CA 0.336 61.581 61.300 -0.093 0.000 1.381 334 I CB 1.120 39.067 38.000 -0.088 0.000 1.409 334 I HN 0.724 nan 8.210 nan 0.000 0.523 335 A N 7.096 129.825 122.820 -0.151 0.000 2.539 335 A HA 0.703 5.022 4.320 -0.002 0.000 0.296 335 A C -0.705 176.838 177.584 -0.068 0.000 1.073 335 A CA -0.635 51.342 52.037 -0.100 0.000 0.700 335 A CB 1.163 20.110 19.000 -0.089 0.000 1.296 335 A HN 0.614 nan 8.150 nan 0.000 0.405 336 I N 1.958 122.531 120.570 0.005 0.000 2.452 336 I HA 0.064 4.233 4.170 -0.002 0.000 0.287 336 I C 0.325 176.525 176.117 0.139 0.000 1.079 336 I CA -0.254 61.091 61.300 0.075 0.000 1.387 336 I CB 0.734 38.829 38.000 0.157 0.000 1.404 336 I HN 0.652 nan 8.210 nan 0.000 0.522 337 N N 6.631 125.370 118.700 0.065 0.000 2.739 337 N HA 0.246 4.985 4.740 -0.002 0.000 0.266 337 N C 0.001 175.546 175.510 0.058 0.000 1.168 337 N CA -0.150 52.940 53.050 0.067 0.000 1.055 337 N CB 0.293 38.791 38.487 0.018 0.000 1.393 337 N HN 0.694 nan 8.380 nan 0.000 0.514 338 A N 1.319 124.191 122.820 0.086 0.000 2.387 338 A HA 0.599 4.918 4.320 -0.002 0.000 0.251 338 A C 0.978 178.535 177.584 -0.045 0.000 1.113 338 A CA 0.449 52.460 52.037 -0.043 0.000 0.794 338 A CB -0.102 18.736 19.000 -0.271 0.000 1.069 338 A HN 0.639 nan 8.150 nan 0.000 0.506 339 G N -1.090 107.663 108.800 -0.078 0.000 2.933 339 G HA2 0.474 4.433 3.960 -0.002 0.000 0.203 339 G HA3 0.474 4.433 3.960 -0.002 0.000 0.203 339 G C -1.143 173.720 174.900 -0.062 0.000 1.170 339 G CA -0.826 44.243 45.100 -0.052 0.000 0.880 339 G HN 0.683 nan 8.290 nan 0.000 0.573 340 K N 0.722 121.096 120.400 -0.043 0.000 2.412 340 K HA 0.427 4.746 4.320 -0.002 0.000 0.284 340 K C 0.881 177.454 176.600 -0.045 0.000 1.046 340 K CA 0.993 57.256 56.287 -0.040 0.000 0.999 340 K CB 0.863 33.346 32.500 -0.028 0.000 0.941 340 K HN 1.390 nan 8.250 nan 0.000 0.474 341 G N 2.388 111.158 108.800 -0.049 0.000 2.175 341 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.244 341 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.244 341 G C -0.167 174.698 174.900 -0.058 0.000 0.982 341 G CA -0.425 44.648 45.100 -0.045 0.000 0.641 341 G HN 0.462 nan 8.290 nan 0.000 0.527 342 L N -0.181 120.985 121.223 -0.095 0.000 2.393 342 L HA 0.838 5.177 4.340 -0.002 0.000 0.260 342 L C 0.037 176.756 176.870 -0.252 0.000 1.002 342 L CA -0.732 54.019 54.840 -0.149 0.000 0.818 342 L CB 2.255 44.221 42.059 -0.156 0.000 1.369 342 L HN 0.546 nan 8.230 nan 0.000 0.412 343 E N 0.319 120.306 120.200 -0.355 0.000 2.343 343 E HA 0.514 4.863 4.350 -0.002 0.000 0.257 343 E C -1.796 174.393 176.600 -0.685 0.000 1.079 343 E CA -0.822 55.268 56.400 -0.517 0.000 0.891 343 E CB 1.473 31.051 29.700 -0.204 0.000 1.732 343 E HN 0.188 nan 8.360 nan 0.000 0.465 344 F N 1.114 121.070 119.950 0.009 0.000 2.477 344 F HA 0.299 4.825 4.527 -0.002 0.000 0.335 344 F C -0.136 175.665 175.800 0.002 0.000 1.130 344 F CA -1.019 56.982 58.000 0.002 0.000 0.948 344 F CB 1.632 40.631 39.000 -0.001 0.000 1.154 344 F HN 0.332 nan 8.300 nan 0.000 0.439 345 D N 2.276 122.768 120.400 0.154 0.000 2.363 345 D HA 0.008 4.647 4.640 -0.002 0.000 0.263 345 D C 0.778 177.127 176.300 0.081 0.000 1.258 345 D CA 0.423 54.471 54.000 0.080 0.000 0.907 345 D CB 0.956 41.775 40.800 0.031 0.000 1.107 345 D HN 0.704 nan 8.370 nan 0.000 0.495 346 T N 0.700 115.296 114.554 0.070 0.000 3.243 346 T HA 0.203 4.552 4.350 -0.002 0.000 0.264 346 T C 0.464 175.183 174.700 0.033 0.000 1.000 346 T CA -0.580 61.552 62.100 0.053 0.000 0.901 346 T CB -0.046 68.856 68.868 0.058 0.000 1.083 346 T HN 0.198 nan 8.240 nan 0.000 0.559 347 N N 1.113 119.828 118.700 0.026 0.000 2.291 347 N HA 0.135 4.874 4.740 -0.002 0.000 0.244 347 N C -0.545 174.969 175.510 0.007 0.000 1.216 347 N CA -0.118 52.941 53.050 0.016 0.000 0.879 347 N CB 1.382 39.878 38.487 0.016 0.000 1.167 347 N HN 0.347 nan 8.380 nan 0.000 0.515 348 T N 0.312 114.871 114.554 0.008 0.000 2.889 348 T HA 0.069 4.418 4.350 -0.002 0.000 0.291 348 T C 1.574 176.275 174.700 0.001 0.000 0.995 348 T CA -0.333 61.768 62.100 0.001 0.000 1.092 348 T CB 1.519 70.389 68.868 0.003 0.000 0.954 348 T HN 0.185 nan 8.240 nan 0.000 0.506 349 S N 1.794 117.493 115.700 -0.002 0.000 2.493 349 S HA -0.143 4.326 4.470 -0.002 0.000 0.243 349 S C 1.159 175.758 174.600 -0.002 0.000 0.991 349 S CA 0.975 59.174 58.200 -0.002 0.000 0.957 349 S CB -0.317 62.881 63.200 -0.003 0.000 0.756 349 S HN 0.807 nan 8.310 nan 0.000 0.521 350 E N 0.834 121.033 120.200 -0.002 0.000 2.476 350 E HA 0.215 4.564 4.350 -0.002 0.000 0.199 350 E C 0.104 176.702 176.600 -0.004 0.000 1.021 350 E CA -0.161 56.236 56.400 -0.004 0.000 0.907 350 E CB 0.442 30.139 29.700 -0.006 0.000 0.974 350 E HN 0.404 nan 8.360 nan 0.000 0.489 351 S N 2.045 117.744 115.700 -0.000 0.000 2.608 351 S HA 0.069 4.538 4.470 -0.002 0.000 0.261 351 S C -1.762 172.838 174.600 -0.000 0.000 1.314 351 S CA -0.865 57.336 58.200 0.001 0.000 0.992 351 S CB 0.375 63.581 63.200 0.010 0.000 0.935 351 S HN 0.007 nan 8.310 nan 0.000 0.564 352 P HA 0.133 nan 4.420 nan 0.000 0.244 352 P C -0.542 176.746 177.300 -0.019 0.000 1.211 352 P CA 0.642 63.739 63.100 -0.005 0.000 0.760 352 P CB 0.032 31.730 31.700 -0.003 0.000 0.961 353 D N -0.130 120.259 120.400 -0.019 0.000 2.326 353 D HA 0.297 4.936 4.640 -0.002 0.000 0.248 353 D C 0.845 177.128 176.300 -0.028 0.000 1.001 353 D CA -0.792 53.190 54.000 -0.030 0.000 0.961 353 D CB 1.183 41.969 40.800 -0.023 0.000 1.183 353 D HN -0.133 nan 8.370 nan 0.000 0.502 354 I N 0.709 121.257 120.570 -0.037 0.000 7.063 354 I HA -0.295 3.874 4.170 -0.002 0.000 0.126 354 I C -0.562 175.544 176.117 -0.019 0.000 1.739 354 I CA 0.216 61.499 61.300 -0.029 0.000 2.259 354 I CB -1.436 36.554 38.000 -0.017 0.000 3.408 354 I HN 0.170 nan 8.210 nan 0.000 0.232 355 N N 5.356 124.038 118.700 -0.031 0.000 2.469 355 N HA 0.306 5.045 4.740 -0.002 0.000 0.239 355 N C -1.982 173.567 175.510 0.065 0.000 1.053 355 N CA -1.050 52.007 53.050 0.013 0.000 0.937 355 N CB 0.811 39.301 38.487 0.005 0.000 1.163 355 N HN 0.313 nan 8.380 nan 0.000 0.509 356 P HA 0.087 nan 4.420 nan 0.000 0.268 356 P C 0.329 177.731 177.300 0.171 0.000 1.204 356 P CA -0.250 62.902 63.100 0.087 0.000 0.768 356 P CB 1.320 33.042 31.700 0.035 0.000 0.842 357 I N 2.908 123.606 120.570 0.213 0.000 2.638 357 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 357 I C 0.339 176.476 176.117 0.034 0.000 1.088 357 I CA -0.014 61.403 61.300 0.196 0.000 1.397 357 I CB 0.487 38.604 38.000 0.196 0.000 1.414 357 I HN 0.476 nan 8.210 nan 0.000 0.566 358 K N 3.443 123.817 120.400 -0.043 0.000 2.507 358 K HA 0.479 4.798 4.320 -0.002 0.000 0.284 358 K C -0.963 175.617 176.600 -0.034 0.000 1.038 358 K CA -0.766 55.503 56.287 -0.030 0.000 0.903 358 K CB 0.735 33.215 32.500 -0.033 0.000 1.531 358 K HN 0.513 nan 8.250 nan 0.000 0.430 359 T N -1.034 113.545 114.554 0.042 0.000 2.897 359 T HA 0.321 4.670 4.350 -0.002 0.000 0.294 359 T C -0.160 174.581 174.700 0.068 0.000 1.004 359 T CA -0.690 61.440 62.100 0.051 0.000 1.106 359 T CB 0.796 69.722 68.868 0.096 0.000 0.949 359 T HN 0.517 nan 8.240 nan 0.000 0.520 360 K N 3.236 123.637 120.400 0.001 0.000 2.250 360 K HA 0.393 4.712 4.320 -0.002 0.000 0.285 360 K C -0.632 175.956 176.600 -0.019 0.000 1.097 360 K CA -0.667 55.616 56.287 -0.007 0.000 0.913 360 K CB -0.710 31.766 32.500 -0.039 0.000 1.179 360 K HN 0.682 nan 8.250 nan 0.000 0.462 361 I N 2.898 123.454 120.570 -0.024 0.000 2.499 361 I HA 0.416 4.585 4.170 -0.002 0.000 0.296 361 I C 0.925 176.992 176.117 -0.083 0.000 0.992 361 I CA -0.135 61.098 61.300 -0.112 0.000 1.297 361 I CB 1.728 39.543 38.000 -0.308 0.000 1.410 361 I HN 0.782 nan 8.210 nan 0.000 0.507 362 G N 2.900 111.646 108.800 -0.091 0.000 3.195 362 G HA2 0.299 4.258 3.960 -0.002 0.000 0.217 362 G HA3 0.299 4.258 3.960 -0.002 0.000 0.217 362 G C -1.049 173.811 174.900 -0.067 0.000 1.166 362 G CA -0.289 44.773 45.100 -0.063 0.000 0.812 362 G HN 0.475 nan 8.290 nan 0.000 0.617 363 S N -0.389 115.281 115.700 -0.050 0.000 2.549 363 S HA 0.428 4.897 4.470 -0.002 0.000 0.283 363 S C 1.278 175.847 174.600 -0.051 0.000 1.320 363 S CA 1.179 59.351 58.200 -0.046 0.000 1.058 363 S CB 0.814 63.992 63.200 -0.036 0.000 0.882 363 S HN 2.054 nan 8.310 nan 0.000 0.498 364 G N 2.321 111.091 108.800 -0.050 0.000 2.225 364 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 364 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 364 G C 0.029 174.901 174.900 -0.048 0.000 0.988 364 G CA 0.114 45.186 45.100 -0.046 0.000 0.625 364 G HN 0.637 nan 8.290 nan 0.000 0.527 365 I N 0.460 120.985 120.570 -0.076 0.000 2.569 365 I HA 0.726 4.895 4.170 -0.002 0.000 0.296 365 I C -0.264 175.752 176.117 -0.169 0.000 1.028 365 I CA -0.896 60.339 61.300 -0.109 0.000 1.082 365 I CB 2.051 39.970 38.000 -0.136 0.000 1.264 365 I HN 0.098 nan 8.210 nan 0.000 0.429 366 D N 1.994 122.283 120.400 -0.185 0.000 2.652 366 D HA 0.484 5.123 4.640 -0.002 0.000 0.285 366 D C -1.690 174.449 176.300 -0.268 0.000 1.173 366 D CA -0.301 53.571 54.000 -0.212 0.000 0.981 366 D CB 1.719 42.485 40.800 -0.056 0.000 1.440 366 D HN 0.210 nan 8.370 nan 0.000 0.485 367 Y N 0.786 121.091 120.300 0.009 0.000 2.360 367 Y HA 0.396 4.945 4.550 -0.002 0.000 0.337 367 Y C 0.635 176.536 175.900 0.001 0.000 1.039 367 Y CA -0.871 57.230 58.100 0.001 0.000 1.109 367 Y CB 1.168 39.628 38.460 -0.001 0.000 1.201 367 Y HN 0.284 nan 8.280 nan 0.000 0.458 368 N N 1.262 120.073 118.700 0.185 0.000 2.354 368 N HA 0.013 4.752 4.740 -0.002 0.000 0.246 368 N C 0.920 176.472 175.510 0.070 0.000 1.285 368 N CA 0.093 53.195 53.050 0.087 0.000 0.925 368 N CB 0.766 39.280 38.487 0.045 0.000 1.174 368 N HN 0.578 nan 8.380 nan 0.000 0.478 369 E N 0.166 120.389 120.200 0.039 0.000 2.204 369 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 369 E C 0.694 177.300 176.600 0.010 0.000 0.989 369 E CA 0.700 57.115 56.400 0.024 0.000 0.824 369 E CB -0.289 29.421 29.700 0.017 0.000 0.756 369 E HN 0.638 nan 8.360 nan 0.000 0.477 370 N N -0.326 118.379 118.700 0.008 0.000 2.461 370 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 370 N C 0.818 176.324 175.510 -0.007 0.000 1.134 370 N CA 0.644 53.692 53.050 -0.003 0.000 0.878 370 N CB 0.393 38.876 38.487 -0.006 0.000 0.972 370 N HN 0.175 nan 8.380 nan 0.000 0.456 371 G N -0.046 108.755 108.800 0.003 0.000 2.175 371 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 371 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 371 G C 0.075 175.001 174.900 0.043 0.000 0.982 371 G CA 0.166 45.249 45.100 -0.029 0.000 0.641 371 G HN 0.568 nan 8.290 nan 0.000 0.527 372 A N 0.338 123.204 122.820 0.078 0.000 2.322 372 A HA 0.812 5.131 4.320 -0.002 0.000 0.269 372 A C 0.637 178.325 177.584 0.172 0.000 1.094 372 A CA -0.096 51.999 52.037 0.097 0.000 0.807 372 A CB 0.385 19.403 19.000 0.029 0.000 1.047 372 A HN 0.512 nan 8.150 nan 0.000 0.487 373 M N 2.210 121.895 119.600 0.141 0.000 2.162 373 M HA 0.387 4.866 4.480 -0.002 0.000 0.356 373 M C -0.179 176.115 176.300 -0.011 0.000 1.303 373 M CA 0.370 55.699 55.300 0.049 0.000 1.116 373 M CB 0.162 32.763 32.600 0.002 0.000 1.632 373 M HN 0.664 nan 8.290 nan 0.000 0.469 374 I N -0.580 119.971 120.570 -0.032 0.000 3.145 374 I HA 0.692 4.861 4.170 -0.002 0.000 0.313 374 I C -0.120 176.013 176.117 0.027 0.000 1.122 374 I CA -0.976 60.314 61.300 -0.017 0.000 0.987 374 I CB 2.302 40.286 38.000 -0.028 0.000 1.236 374 I HN 0.587 nan 8.210 nan 0.000 0.453 375 T N 0.031 114.663 114.554 0.129 0.000 2.817 375 T HA 0.295 4.644 4.350 -0.002 0.000 0.293 375 T C -0.282 174.518 174.700 0.166 0.000 0.964 375 T CA -0.692 61.487 62.100 0.132 0.000 1.085 375 T CB 1.103 70.071 68.868 0.167 0.000 0.921 375 T HN 0.746 nan 8.240 nan 0.000 0.502 376 K N 3.898 124.326 120.400 0.047 0.000 2.284 376 K HA 0.379 4.698 4.320 -0.002 0.000 0.287 376 K C -0.629 175.945 176.600 -0.042 0.000 1.081 376 K CA -0.599 55.699 56.287 0.018 0.000 0.910 376 K CB 0.154 32.645 32.500 -0.015 0.000 1.088 376 K HN 0.630 nan 8.250 nan 0.000 0.478 377 L N 3.271 124.437 121.223 -0.095 0.000 2.334 377 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 377 L C 0.845 177.629 176.870 -0.143 0.000 1.036 377 L CA -0.765 53.964 54.840 -0.186 0.000 0.807 377 L CB 1.733 43.555 42.059 -0.396 0.000 1.231 377 L HN 0.804 nan 8.230 nan 0.000 0.438 378 G N 0.514 109.230 108.800 -0.140 0.000 2.990 378 G HA2 0.647 4.606 3.960 -0.002 0.000 0.208 378 G HA3 0.647 4.606 3.960 -0.002 0.000 0.208 378 G C -0.812 174.004 174.900 -0.140 0.000 1.334 378 G CA -0.479 44.548 45.100 -0.122 0.000 1.024 378 G HN 0.722 nan 8.290 nan 0.000 0.574 379 A N -1.442 121.295 122.820 -0.139 0.000 2.488 379 A HA 0.519 4.838 4.320 -0.002 0.000 0.249 379 A C 1.402 178.896 177.584 -0.151 0.000 1.083 379 A CA 1.352 53.295 52.037 -0.156 0.000 0.768 379 A CB -0.415 18.477 19.000 -0.180 0.000 1.017 379 A HN 2.494 nan 8.150 nan 0.000 0.496 380 G N 0.985 109.695 108.800 -0.150 0.000 2.254 380 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.225 380 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.225 380 G C -0.017 174.799 174.900 -0.139 0.000 1.003 380 G CA 0.231 45.248 45.100 -0.138 0.000 0.622 380 G HN 0.735 nan 8.290 nan 0.000 0.507 381 L N 0.814 121.939 121.223 -0.163 0.000 2.304 381 L HA 0.955 5.294 4.340 -0.002 0.000 0.268 381 L C 0.722 177.444 176.870 -0.248 0.000 1.010 381 L CA -0.038 54.685 54.840 -0.196 0.000 0.813 381 L CB 1.182 43.110 42.059 -0.217 0.000 1.315 381 L HN 1.111 nan 8.230 nan 0.000 0.445 382 S N -0.654 114.859 115.700 -0.312 0.000 2.645 382 S HA 0.587 5.056 4.470 -0.002 0.000 0.268 382 S C -1.513 172.866 174.600 -0.368 0.000 1.110 382 S CA -0.779 57.203 58.200 -0.364 0.000 0.823 382 S CB 0.719 63.818 63.200 -0.167 0.000 1.091 382 S HN 0.123 nan 8.310 nan 0.000 0.466 383 F N 2.715 122.649 119.950 -0.026 0.000 2.408 383 F HA 0.486 5.012 4.527 -0.002 0.000 0.344 383 F C 1.088 176.877 175.800 -0.019 0.000 1.112 383 F CA -0.569 57.417 58.000 -0.022 0.000 1.096 383 F CB 0.939 39.928 39.000 -0.019 0.000 1.129 383 F HN 0.820 nan 8.300 nan 0.000 0.486 384 D N 1.050 121.555 120.400 0.174 0.000 2.315 384 D HA -0.016 4.623 4.640 -0.002 0.000 0.275 384 D C 0.957 177.304 176.300 0.079 0.000 1.218 384 D CA -0.092 53.961 54.000 0.089 0.000 1.040 384 D CB -0.009 40.824 40.800 0.055 0.000 1.123 384 D HN 0.400 nan 8.370 nan 0.000 0.541 385 N N -1.252 117.474 118.700 0.043 0.000 2.446 385 N HA -0.126 4.613 4.740 -0.002 0.000 0.179 385 N C 1.012 176.530 175.510 0.014 0.000 1.054 385 N CA 1.095 54.160 53.050 0.026 0.000 0.905 385 N CB -0.537 37.959 38.487 0.016 0.000 0.973 385 N HN 0.353 nan 8.380 nan 0.000 0.448 386 S N -1.834 113.877 115.700 0.019 0.000 2.572 386 S HA 0.402 4.871 4.470 -0.002 0.000 0.228 386 S C 1.215 175.813 174.600 -0.002 0.000 0.963 386 S CA -0.028 58.175 58.200 0.005 0.000 0.939 386 S CB -0.678 62.527 63.200 0.008 0.000 0.804 386 S HN 0.549 nan 8.310 nan 0.000 0.480 387 G N 0.601 109.404 108.800 0.005 0.000 2.160 387 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.251 387 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.251 387 G C 0.256 175.190 174.900 0.057 0.000 1.008 387 G CA 0.016 45.090 45.100 -0.043 0.000 0.724 387 G HN 1.277 nan 8.290 nan 0.000 0.514 388 A N -0.651 122.244 122.820 0.124 0.000 2.279 388 A HA 0.819 5.138 4.320 -0.002 0.000 0.303 388 A C 0.441 178.161 177.584 0.227 0.000 1.108 388 A CA -0.629 51.494 52.037 0.144 0.000 0.830 388 A CB 0.721 19.763 19.000 0.070 0.000 1.106 388 A HN 0.719 nan 8.150 nan 0.000 0.493 389 I N 2.002 122.666 120.570 0.157 0.000 2.337 389 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 389 I C 0.668 176.774 176.117 -0.020 0.000 1.046 389 I CA 0.112 61.433 61.300 0.036 0.000 1.324 389 I CB 0.908 38.901 38.000 -0.012 0.000 1.409 389 I HN 0.820 nan 8.210 nan 0.000 0.494 390 T N 3.647 118.167 114.554 -0.055 0.000 2.910 390 T HA 0.652 5.001 4.350 -0.002 0.000 0.287 390 T C -0.268 174.381 174.700 -0.085 0.000 1.050 390 T CA -0.870 61.200 62.100 -0.052 0.000 1.011 390 T CB 1.769 70.620 68.868 -0.027 0.000 1.195 390 T HN 0.241 nan 8.240 nan 0.000 0.540 391 I N 1.155 121.682 120.570 -0.072 0.000 2.331 391 I HA 0.603 4.772 4.170 -0.002 0.000 0.292 391 I C 0.707 176.777 176.117 -0.079 0.000 0.998 391 I CA 0.085 61.335 61.300 -0.083 0.000 1.267 391 I CB 0.921 38.877 38.000 -0.073 0.000 1.386 391 I HN 1.201 nan 8.210 nan 0.000 0.476 392 G N 4.349 113.093 108.800 -0.094 0.000 2.634 392 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.568 392 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.568 392 G C -1.493 173.352 174.900 -0.092 0.000 1.495 392 G CA -1.023 44.025 45.100 -0.086 0.000 0.903 392 G HN 0.592 nan 8.290 nan 0.000 0.646 393 N N 1.147 119.790 118.700 -0.096 0.000 2.746 393 N HA 0.300 5.039 4.740 -0.002 0.000 0.250 393 N C 1.209 176.672 175.510 -0.078 0.000 1.146 393 N CA -0.810 52.184 53.050 -0.093 0.000 0.828 393 N CB 1.667 40.086 38.487 -0.113 0.000 1.158 393 N HN 0.587 nan 8.380 nan 0.000 0.519 394 K N 0.348 120.716 120.400 -0.054 0.000 2.074 394 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 394 K C 0.638 177.218 176.600 -0.034 0.000 1.048 394 K CA 1.233 57.498 56.287 -0.037 0.000 0.926 394 K CB -0.030 32.460 32.500 -0.017 0.000 0.713 394 K HN 0.513 nan 8.250 nan 0.000 0.444 395 N N 0.877 119.557 118.700 -0.033 0.000 2.091 395 N HA -0.116 4.623 4.740 -0.002 0.000 0.229 395 N C 0.223 175.707 175.510 -0.044 0.000 1.250 395 N CA 0.082 53.118 53.050 -0.024 0.000 0.958 395 N CB -0.177 38.300 38.487 -0.018 0.000 1.057 395 N HN 0.105 nan 8.380 nan 0.000 0.408 396 D N 0.435 120.808 120.400 -0.046 0.000 2.383 396 D HA 0.035 4.674 4.640 -0.002 0.000 0.252 396 D C -1.360 174.871 176.300 -0.115 0.000 1.166 396 D CA 0.058 54.019 54.000 -0.064 0.000 0.879 396 D CB 0.589 41.360 40.800 -0.047 0.000 1.164 396 D HN 0.247 nan 8.370 nan 0.000 0.462 397 D N 2.571 122.878 120.400 -0.155 0.000 2.440 397 D HA 0.193 4.832 4.640 -0.002 0.000 0.252 397 D C -0.326 175.829 176.300 -0.243 0.000 1.180 397 D CA -0.666 53.215 54.000 -0.199 0.000 0.894 397 D CB 0.967 41.635 40.800 -0.220 0.000 1.111 397 D HN 0.349 nan 8.370 nan 0.000 0.544 398 K N 3.018 123.223 120.400 -0.324 0.000 2.504 398 K HA 0.200 4.519 4.320 -0.002 0.000 0.199 398 K C 0.874 177.322 176.600 -0.253 0.000 1.028 398 K CA 0.100 56.028 56.287 -0.598 0.000 1.164 398 K CB 0.546 32.561 32.500 -0.808 0.000 0.877 398 K HN 0.495 nan 8.250 nan 0.000 0.508 399 L N 0.356 121.528 121.223 -0.085 0.000 2.728 399 L HA 0.111 4.450 4.340 -0.002 0.000 0.238 399 L C -0.146 176.850 176.870 0.210 0.000 1.143 399 L CA 0.231 55.097 54.840 0.044 0.000 0.937 399 L CB 0.818 42.818 42.059 -0.099 0.000 1.225 399 L HN -0.049 nan 8.230 nan 0.000 0.507 400 T N 1.045 115.662 114.554 0.105 0.000 2.937 400 T HA 0.423 4.772 4.350 -0.002 0.000 0.297 400 T C -1.061 173.436 174.700 -0.339 0.000 0.991 400 T CA -0.291 61.759 62.100 -0.083 0.000 0.990 400 T CB 2.481 71.129 68.868 -0.367 0.000 0.991 400 T HN -0.168 nan 8.240 nan 0.000 0.440 401 L N 6.099 126.972 121.223 -0.584 0.000 2.305 401 L HA 0.915 5.254 4.340 -0.002 0.000 0.284 401 L C -1.382 175.122 176.870 -0.609 0.000 1.013 401 L CA -0.211 54.023 54.840 -1.009 0.000 0.819 401 L CB 0.519 41.535 42.059 -1.737 0.000 1.227 401 L HN 0.792 nan 8.230 nan 0.000 0.417 402 W N 2.653 123.525 121.300 -0.713 0.000 2.962 402 W HA 0.626 5.285 4.660 -0.002 0.000 0.405 402 W C -0.208 176.227 176.519 -0.141 0.000 1.121 402 W CA -0.380 56.756 57.345 -0.348 0.000 1.164 402 W CB 0.160 29.542 29.460 -0.130 0.000 1.489 402 W HN 0.478 nan 8.180 nan 0.000 0.599 403 T N -1.489 113.205 114.554 0.234 0.000 3.092 403 T HA 0.401 4.750 4.350 -0.002 0.000 0.258 403 T C 0.480 175.012 174.700 -0.280 0.000 1.031 403 T CA 0.682 62.881 62.100 0.164 0.000 0.925 403 T CB -1.090 67.895 68.868 0.195 0.000 1.036 403 T HN 1.694 nan 8.240 nan 0.000 0.544 404 T N -0.713 113.184 114.554 -1.094 0.000 0.541 404 T HA -0.076 4.273 4.350 -0.002 0.000 0.774 404 T C -2.227 171.788 174.700 -1.140 0.000 0.992 404 T CA -0.129 61.055 62.100 -1.527 0.000 4.077 404 T CB -1.585 66.914 68.868 -0.615 0.000 2.303 404 T HN 0.140 nan 8.240 nan 0.000 0.398 405 P HA 0.055 nan 4.420 nan 0.000 0.223 405 P C 0.391 177.480 177.300 -0.353 0.000 1.151 405 P CA 1.868 64.613 63.100 -0.592 0.000 0.787 405 P CB -0.106 31.325 31.700 -0.448 0.000 0.788 406 D N -0.814 119.385 120.400 -0.335 0.000 2.861 406 D HA 0.180 4.819 4.640 -0.002 0.000 0.357 406 D C -2.320 173.854 176.300 -0.211 0.000 1.250 406 D CA -1.852 52.015 54.000 -0.223 0.000 0.802 406 D CB 0.054 40.748 40.800 -0.176 0.000 1.141 406 D HN 0.156 nan 8.370 nan 0.000 0.489 407 P HA 0.029 nan 4.420 nan 0.000 0.267 407 P C 0.211 177.447 177.300 -0.106 0.000 1.200 407 P CA 0.005 63.011 63.100 -0.157 0.000 0.772 407 P CB 1.238 32.883 31.700 -0.092 0.000 0.855 408 S N 2.630 118.270 115.700 -0.099 0.000 2.671 408 S HA 0.354 4.823 4.470 -0.002 0.000 0.272 408 S C -2.254 172.345 174.600 -0.002 0.000 1.174 408 S CA -1.132 57.035 58.200 -0.055 0.000 1.004 408 S CB -0.699 62.466 63.200 -0.059 0.000 1.077 408 S HN 0.431 nan 8.310 nan 0.000 0.553 409 P HA 0.126 nan 4.420 nan 0.000 0.262 409 P C -0.108 177.231 177.300 0.065 0.000 1.199 409 P CA 0.364 63.488 63.100 0.039 0.000 0.763 409 P CB 0.068 31.788 31.700 0.034 0.000 0.790 410 N N 1.520 120.270 118.700 0.083 0.000 2.081 410 N HA 0.073 4.812 4.740 -0.002 0.000 0.230 410 N C -0.897 174.666 175.510 0.089 0.000 1.351 410 N CA -0.062 53.056 53.050 0.113 0.000 0.840 410 N CB -0.259 38.322 38.487 0.156 0.000 1.189 410 N HN 0.290 nan 8.380 nan 0.000 0.503 411 C N 0.524 119.857 119.300 0.054 0.000 2.994 411 C HA 0.739 5.198 4.460 -0.002 0.000 0.304 411 C C -1.154 173.804 174.990 -0.053 0.000 1.273 411 C CA -0.738 58.266 59.018 -0.023 0.000 1.537 411 C CB 1.653 29.385 27.740 -0.014 0.000 2.001 411 C HN 0.460 nan 8.230 nan 0.000 0.471 412 R N 4.012 124.435 120.500 -0.128 0.000 2.439 412 R HA 0.618 4.957 4.340 -0.002 0.000 0.310 412 R C -0.240 175.975 176.300 -0.141 0.000 0.955 412 R CA -0.471 55.565 56.100 -0.107 0.000 0.853 412 R CB 0.945 31.181 30.300 -0.107 0.000 1.171 412 R HN 0.871 nan 8.270 nan 0.000 0.449 413 I N 1.900 122.432 120.570 -0.063 0.000 3.136 413 I HA 0.010 4.179 4.170 -0.002 0.000 0.262 413 I C 1.633 177.774 176.117 0.040 0.000 1.132 413 I CA -0.041 61.233 61.300 -0.043 0.000 1.450 413 I CB 0.110 38.090 38.000 -0.032 0.000 1.315 413 I HN 0.695 nan 8.210 nan 0.000 0.460 414 H N 0.020 119.068 119.070 -0.037 0.000 3.067 414 H HA 0.226 4.781 4.556 -0.002 0.000 0.241 414 H C 0.212 175.533 175.328 -0.012 0.000 0.961 414 H CA 0.653 56.691 56.048 -0.017 0.000 1.123 414 H CB 1.153 30.910 29.762 -0.009 0.000 1.448 414 H HN 0.266 nan 8.280 nan 0.000 0.457 415 S N 0.412 116.127 115.700 0.024 0.000 2.595 415 S HA 0.272 4.741 4.470 -0.002 0.000 0.281 415 S C -0.940 173.657 174.600 -0.005 0.000 1.117 415 S CA -1.030 57.156 58.200 -0.022 0.000 0.873 415 S CB 2.668 65.911 63.200 0.072 0.000 1.108 415 S HN 0.133 nan 8.310 nan 0.000 0.477 416 D N 2.175 122.564 120.400 -0.017 0.000 2.525 416 D HA 0.039 4.678 4.640 -0.002 0.000 0.235 416 D C 0.273 176.578 176.300 0.008 0.000 1.137 416 D CA 0.996 54.990 54.000 -0.010 0.000 0.868 416 D CB -0.012 40.783 40.800 -0.007 0.000 1.180 416 D HN 0.658 nan 8.370 nan 0.000 0.465 417 N N 1.817 120.522 118.700 0.008 0.000 2.693 417 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 417 N C 0.329 175.856 175.510 0.028 0.000 1.119 417 N CA 0.967 54.031 53.050 0.023 0.000 0.717 417 N CB -0.741 37.764 38.487 0.030 0.000 1.071 417 N HN 0.586 nan 8.380 nan 0.000 0.555 418 D N -0.985 119.432 120.400 0.027 0.000 2.349 418 D HA 0.088 4.727 4.640 -0.002 0.000 0.224 418 D C 0.894 177.219 176.300 0.043 0.000 1.029 418 D CA 0.029 54.052 54.000 0.039 0.000 0.879 418 D CB -0.163 40.669 40.800 0.053 0.000 0.906 418 D HN 0.437 nan 8.370 nan 0.000 0.528 419 C N 0.003 119.329 119.300 0.043 0.000 3.082 419 C HA 0.550 5.009 4.460 -0.002 0.000 0.324 419 C C -1.448 173.590 174.990 0.080 0.000 1.210 419 C CA -1.055 58.002 59.018 0.064 0.000 1.366 419 C CB 1.302 29.088 27.740 0.077 0.000 1.756 419 C HN 0.072 nan 8.230 nan 0.000 0.485 420 K N 3.392 123.839 120.400 0.078 0.000 2.264 420 K HA 0.416 4.735 4.320 -0.002 0.000 0.277 420 K C -1.247 175.436 176.600 0.139 0.000 1.067 420 K CA -0.093 56.238 56.287 0.073 0.000 0.900 420 K CB 1.123 33.630 32.500 0.011 0.000 1.124 420 K HN 0.586 nan 8.250 nan 0.000 0.469 421 F N 2.138 122.082 119.950 -0.011 0.000 2.427 421 F HA 0.258 4.784 4.527 -0.002 0.000 0.346 421 F C -0.396 175.406 175.800 0.003 0.000 1.120 421 F CA -0.376 57.621 58.000 -0.005 0.000 1.033 421 F CB 1.429 40.430 39.000 0.001 0.000 1.126 421 F HN 0.257 nan 8.300 nan 0.000 0.462 422 T N 7.790 122.020 114.554 -0.541 0.000 2.786 422 T HA 0.605 4.954 4.350 -0.002 0.000 0.283 422 T C -1.528 172.824 174.700 -0.580 0.000 0.992 422 T CA -0.454 61.392 62.100 -0.424 0.000 0.954 422 T CB 1.133 69.852 68.868 -0.249 0.000 0.934 422 T HN 0.519 nan 8.240 nan 0.000 0.440 423 L N 4.618 125.650 121.223 -0.317 0.000 2.470 423 L HA 0.746 5.085 4.340 -0.002 0.000 0.268 423 L C -1.555 175.441 176.870 0.211 0.000 0.964 423 L CA -0.623 54.168 54.840 -0.081 0.000 0.839 423 L CB 1.882 43.947 42.059 0.009 0.000 1.276 423 L HN 0.454 nan 8.230 nan 0.000 0.403 424 V N 6.253 126.288 119.914 0.202 0.000 2.444 424 V HA 0.510 4.629 4.120 -0.002 0.000 0.294 424 V C -0.355 175.859 176.094 0.200 0.000 1.022 424 V CA -0.500 61.959 62.300 0.265 0.000 0.850 424 V CB 1.636 33.617 31.823 0.263 0.000 0.992 424 V HN 0.608 nan 8.190 nan 0.000 0.426 425 L N 4.251 125.593 121.223 0.199 0.000 2.305 425 L HA 0.645 4.984 4.340 -0.002 0.000 0.284 425 L C -0.054 176.936 176.870 0.200 0.000 1.013 425 L CA -0.165 54.797 54.840 0.203 0.000 0.819 425 L CB 1.904 44.170 42.059 0.344 0.000 1.227 425 L HN 0.554 nan 8.230 nan 0.000 0.417 426 T N 2.564 117.179 114.554 0.102 0.000 2.815 426 T HA 0.209 4.558 4.350 -0.002 0.000 0.289 426 T C -0.235 174.434 174.700 -0.051 0.000 1.000 426 T CA -0.607 61.528 62.100 0.059 0.000 0.958 426 T CB 1.474 70.331 68.868 -0.018 0.000 0.944 426 T HN 0.392 nan 8.240 nan 0.000 0.442 427 K N 2.097 122.423 120.400 -0.123 0.000 2.349 427 K HA 0.273 4.592 4.320 -0.002 0.000 0.288 427 K C -0.523 175.940 176.600 -0.229 0.000 1.058 427 K CA -0.370 55.717 56.287 -0.333 0.000 0.953 427 K CB 0.141 32.254 32.500 -0.644 0.000 0.997 427 K HN 0.633 nan 8.250 nan 0.000 0.477 428 C N 4.928 124.103 119.300 -0.209 0.000 2.808 428 C HA 0.433 4.892 4.460 -0.002 0.000 0.261 428 C C 0.848 175.749 174.990 -0.148 0.000 1.574 428 C CA -0.154 58.770 59.018 -0.156 0.000 1.611 428 C CB -1.053 26.609 27.740 -0.130 0.000 2.726 428 C HN 1.213 nan 8.230 nan 0.000 0.528 429 G N 2.489 111.187 108.800 -0.169 0.000 2.552 429 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.267 429 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.267 429 G C 1.286 176.102 174.900 -0.139 0.000 1.174 429 G CA 0.613 45.628 45.100 -0.142 0.000 0.955 429 G HN 0.966 nan 8.290 nan 0.000 0.546 430 S N 0.445 116.086 115.700 -0.099 0.000 2.500 430 S HA 0.192 4.661 4.470 -0.002 0.000 0.239 430 S C 0.925 175.480 174.600 -0.075 0.000 0.989 430 S CA 2.092 60.247 58.200 -0.074 0.000 0.951 430 S CB -0.006 63.166 63.200 -0.047 0.000 0.759 430 S HN 0.802 nan 8.310 nan 0.000 0.523 431 Q N -0.219 119.511 119.800 -0.117 0.000 2.451 431 Q HA 0.657 4.996 4.340 -0.002 0.000 0.281 431 Q C -1.731 174.106 176.000 -0.272 0.000 1.099 431 Q CA -0.879 54.831 55.803 -0.156 0.000 0.806 431 Q CB 2.671 31.341 28.738 -0.113 0.000 1.419 431 Q HN 0.093 nan 8.270 nan 0.000 0.427 432 V N 2.306 121.941 119.914 -0.465 0.000 2.384 432 V HA 0.290 4.409 4.120 -0.002 0.000 0.287 432 V C -0.822 174.971 176.094 -0.501 0.000 1.020 432 V CA -0.673 61.299 62.300 -0.547 0.000 0.850 432 V CB 1.435 32.732 31.823 -0.876 0.000 0.987 432 V HN 0.533 nan 8.190 nan 0.000 0.436 433 L N 5.771 126.813 121.223 -0.302 0.000 2.276 433 L HA 0.851 5.190 4.340 -0.002 0.000 0.286 433 L C 0.159 176.865 176.870 -0.274 0.000 1.061 433 L CA 0.300 54.988 54.840 -0.255 0.000 0.807 433 L CB 0.863 42.828 42.059 -0.156 0.000 1.177 433 L HN 0.754 nan 8.230 nan 0.000 0.429 434 A N 3.104 125.661 122.820 -0.437 0.000 2.454 434 A HA 0.802 5.121 4.320 -0.002 0.000 0.302 434 A C -0.711 176.662 177.584 -0.352 0.000 1.079 434 A CA -0.422 51.335 52.037 -0.467 0.000 0.731 434 A CB 1.788 20.269 19.000 -0.865 0.000 1.299 434 A HN 0.661 nan 8.150 nan 0.000 0.413 435 T N 0.260 114.769 114.554 -0.075 0.000 2.921 435 T HA 0.575 4.924 4.350 -0.002 0.000 0.297 435 T C -1.584 173.213 174.700 0.161 0.000 1.013 435 T CA -0.334 61.812 62.100 0.077 0.000 0.990 435 T CB 1.016 69.910 68.868 0.045 0.000 1.023 435 T HN 1.539 nan 8.240 nan 0.000 0.447 436 V N 3.406 123.489 119.914 0.281 0.000 3.001 436 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 436 V C -1.165 174.995 176.094 0.111 0.000 1.099 436 V CA -0.175 62.203 62.300 0.131 0.000 0.989 436 V CB 1.853 33.797 31.823 0.201 0.000 1.040 436 V HN 1.369 nan 8.190 nan 0.000 0.434 437 A N 3.746 126.536 122.820 -0.050 0.000 2.565 437 A HA 0.936 5.255 4.320 -0.002 0.000 0.298 437 A C -0.931 176.604 177.584 -0.083 0.000 1.062 437 A CA 0.055 52.073 52.037 -0.032 0.000 0.723 437 A CB 1.291 20.256 19.000 -0.058 0.000 1.282 437 A HN 2.144 nan 8.150 nan 0.000 0.400 438 A N 0.814 123.571 122.820 -0.106 0.000 2.413 438 A HA 0.940 5.259 4.320 -0.002 0.000 0.307 438 A C -1.404 176.063 177.584 -0.196 0.000 1.087 438 A CA -0.561 51.453 52.037 -0.038 0.000 0.750 438 A CB 1.632 20.671 19.000 0.065 0.000 1.296 438 A HN 2.169 nan 8.150 nan 0.000 0.423 439 L N 1.182 122.371 121.223 -0.056 0.000 2.580 439 L HA 0.707 5.046 4.340 -0.002 0.000 0.266 439 L C -0.047 176.836 176.870 0.022 0.000 0.955 439 L CA 0.036 54.825 54.840 -0.086 0.000 0.886 439 L CB 1.268 43.272 42.059 -0.092 0.000 1.263 439 L HN 1.194 nan 8.230 nan 0.000 0.406 440 A N 3.357 126.216 122.820 0.065 0.000 2.407 440 A HA 0.552 4.871 4.320 -0.002 0.000 0.248 440 A C 0.733 178.340 177.584 0.038 0.000 1.082 440 A CA 0.277 52.363 52.037 0.081 0.000 0.785 440 A CB 0.709 19.778 19.000 0.115 0.000 1.020 440 A HN 1.658 nan 8.150 nan 0.000 0.489 441 V N -1.262 118.673 119.914 0.036 0.000 3.276 441 V HA 0.354 4.473 4.120 -0.002 0.000 0.319 441 V C 0.411 176.520 176.094 0.024 0.000 1.476 441 V CA 0.666 62.980 62.300 0.022 0.000 1.097 441 V CB 0.039 31.872 31.823 0.017 0.000 0.988 441 V HN 0.563 nan 8.190 nan 0.000 0.473 442 S N 1.108 116.827 115.700 0.032 0.000 2.843 442 S HA 0.761 5.230 4.470 -0.002 0.000 0.249 442 S C 0.593 175.209 174.600 0.028 0.000 1.047 442 S CA 0.280 58.499 58.200 0.031 0.000 1.042 442 S CB 0.553 63.776 63.200 0.039 0.000 0.936 442 S HN 1.486 nan 8.310 nan 0.000 0.531 443 G N 2.097 110.913 108.800 0.026 0.000 2.331 443 G HA2 0.097 4.056 3.960 -0.002 0.000 0.402 443 G HA3 0.097 4.056 3.960 -0.002 0.000 0.402 443 G C -1.728 173.189 174.900 0.029 0.000 1.275 443 G CA -0.548 44.566 45.100 0.022 0.000 1.003 443 G HN 0.340 nan 8.290 nan 0.000 0.500 444 D N -0.731 119.684 120.400 0.025 0.000 2.451 444 D HA 0.537 5.176 4.640 -0.002 0.000 0.259 444 D C 1.997 178.319 176.300 0.038 0.000 1.201 444 D CA -0.657 53.366 54.000 0.038 0.000 1.028 444 D CB 0.434 41.258 40.800 0.038 0.000 1.095 444 D HN 0.420 nan 8.370 nan 0.000 0.539 445 L N -0.437 120.824 121.223 0.063 0.000 2.043 445 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 445 L C 2.505 179.424 176.870 0.083 0.000 1.075 445 L CA 1.666 56.563 54.840 0.096 0.000 0.752 445 L CB -0.623 41.520 42.059 0.141 0.000 0.891 445 L HN 0.504 nan 8.230 nan 0.000 0.432 446 S N -0.230 115.509 115.700 0.065 0.000 2.374 446 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 446 S C 2.157 176.732 174.600 -0.041 0.000 1.037 446 S CA 1.839 60.059 58.200 0.034 0.000 1.024 446 S CB -0.232 62.986 63.200 0.029 0.000 0.861 446 S HN 0.635 nan 8.310 nan 0.000 0.456 447 S N 0.007 115.666 115.700 -0.069 0.000 2.515 447 S HA 0.124 4.593 4.470 -0.002 0.000 0.231 447 S C 1.313 175.677 174.600 -0.392 0.000 0.987 447 S CA 0.593 58.693 58.200 -0.167 0.000 0.936 447 S CB -0.355 62.790 63.200 -0.093 0.000 0.766 447 S HN 0.610 nan 8.310 nan 0.000 0.528 448 M N 1.444 120.888 119.600 -0.260 0.000 2.405 448 M HA 0.224 4.703 4.480 -0.002 0.000 0.292 448 M C 1.237 177.454 176.300 -0.138 0.000 1.111 448 M CA 0.305 55.440 55.300 -0.276 0.000 0.979 448 M CB 0.836 33.394 32.600 -0.069 0.000 1.426 448 M HN 0.606 nan 8.290 nan 0.000 0.509 449 T N -3.554 110.930 114.554 -0.116 0.000 3.409 449 T HA 0.700 5.049 4.350 -0.002 0.000 0.242 449 T C 1.151 175.845 174.700 -0.010 0.000 1.000 449 T CA 0.623 62.712 62.100 -0.019 0.000 1.180 449 T CB 0.531 69.416 68.868 0.028 0.000 1.210 449 T HN 0.381 nan 8.240 nan 0.000 0.373 450 G N 1.312 110.102 108.800 -0.017 0.000 2.715 450 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.221 450 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.221 450 G C 0.963 175.856 174.900 -0.010 0.000 1.204 450 G CA 0.962 46.060 45.100 -0.004 0.000 1.063 450 G HN 1.323 nan 8.290 nan 0.000 0.586 451 T N 0.003 114.546 114.554 -0.019 0.000 3.129 451 T HA 0.398 4.747 4.350 -0.002 0.000 0.251 451 T C 2.223 176.884 174.700 -0.065 0.000 1.117 451 T CA 1.679 63.759 62.100 -0.033 0.000 1.034 451 T CB 0.052 68.902 68.868 -0.030 0.000 0.968 451 T HN 1.085 nan 8.240 nan 0.000 0.526 452 V N 2.194 122.064 119.914 -0.073 0.000 2.254 452 V HA -0.041 4.077 4.120 -0.002 0.000 0.242 452 V C 2.094 178.046 176.094 -0.237 0.000 1.024 452 V CA 1.974 64.197 62.300 -0.129 0.000 1.009 452 V CB -1.611 30.146 31.823 -0.110 0.000 0.653 452 V HN 1.163 nan 8.190 nan 0.000 0.474 453 A N -0.098 122.524 122.820 -0.330 0.000 3.688 453 A HA 0.099 4.418 4.320 -0.002 0.000 0.224 453 A C 0.411 177.193 177.584 -1.338 0.000 1.285 453 A CA 0.705 52.305 52.037 -0.728 0.000 0.860 453 A CB -1.765 16.901 19.000 -0.556 0.000 1.008 453 A HN 2.141 nan 8.150 nan 0.000 0.574 454 S N -2.027 113.098 115.700 -0.958 0.000 2.586 454 S HA 0.698 5.167 4.470 -0.002 0.000 0.277 454 S C -0.984 173.481 174.600 -0.224 0.000 1.131 454 S CA -0.122 57.647 58.200 -0.718 0.000 0.848 454 S CB 1.663 64.637 63.200 -0.376 0.000 1.091 454 S HN 1.672 nan 8.310 nan 0.000 0.453 455 V N 1.758 121.669 119.914 -0.004 0.000 2.540 455 V HA 0.830 4.949 4.120 -0.002 0.000 0.302 455 V C -0.339 175.845 176.094 0.149 0.000 1.035 455 V CA -0.340 61.955 62.300 -0.010 0.000 0.873 455 V CB 1.906 33.503 31.823 -0.376 0.000 0.992 455 V HN 1.010 nan 8.190 nan 0.000 0.428 456 S N 5.412 121.178 115.700 0.109 0.000 2.532 456 S HA 0.752 5.221 4.470 -0.002 0.000 0.299 456 S C -0.968 173.705 174.600 0.123 0.000 1.105 456 S CA -0.474 57.819 58.200 0.154 0.000 1.018 456 S CB 0.900 64.182 63.200 0.136 0.000 1.021 456 S HN 0.542 nan 8.310 nan 0.000 0.483 457 I N 5.668 126.312 120.570 0.123 0.000 2.418 457 I HA 0.482 4.651 4.170 -0.002 0.000 0.287 457 I C -1.160 174.937 176.117 -0.034 0.000 1.008 457 I CA -0.818 60.400 61.300 -0.136 0.000 1.104 457 I CB 1.338 39.194 38.000 -0.241 0.000 1.264 457 I HN 0.598 nan 8.210 nan 0.000 0.438 458 F N 5.889 125.774 119.950 -0.109 0.000 2.532 458 F HA 0.794 5.320 4.527 -0.002 0.000 0.321 458 F C -1.328 174.365 175.800 -0.177 0.000 1.089 458 F CA -1.170 56.760 58.000 -0.117 0.000 0.926 458 F CB 1.093 40.014 39.000 -0.131 0.000 1.168 458 F HN 0.070 nan 8.300 nan 0.000 0.459 459 L N 3.711 124.926 121.223 -0.015 0.000 2.349 459 L HA 0.665 5.004 4.340 -0.002 0.000 0.278 459 L C -0.654 175.935 176.870 -0.469 0.000 0.996 459 L CA -0.824 53.830 54.840 -0.311 0.000 0.825 459 L CB 1.873 43.776 42.059 -0.260 0.000 1.243 459 L HN 0.624 nan 8.230 nan 0.000 0.412 460 R N 2.393 122.553 120.500 -0.566 0.000 2.514 460 R HA 0.744 5.083 4.340 -0.002 0.000 0.301 460 R C -1.333 174.597 176.300 -0.617 0.000 0.962 460 R CA -0.305 55.550 56.100 -0.408 0.000 0.882 460 R CB 1.480 31.689 30.300 -0.152 0.000 1.143 460 R HN 0.236 nan 8.270 nan 0.000 0.452 461 F N 0.539 120.574 119.950 0.141 0.000 2.563 461 F HA 0.309 4.835 4.527 -0.002 0.000 0.316 461 F C 0.390 176.305 175.800 0.191 0.000 1.076 461 F CA -1.277 56.845 58.000 0.204 0.000 0.921 461 F CB 1.479 40.669 39.000 0.316 0.000 1.209 461 F HN 0.553 nan 8.300 nan 0.000 0.462 462 D N 0.085 120.705 120.400 0.368 0.000 2.398 462 D HA 0.081 4.720 4.640 -0.002 0.000 0.264 462 D C 0.962 177.439 176.300 0.294 0.000 1.263 462 D CA -0.447 53.696 54.000 0.237 0.000 1.037 462 D CB 0.319 41.222 40.800 0.173 0.000 1.101 462 D HN 0.484 nan 8.370 nan 0.000 0.551 463 Q N -0.318 119.597 119.800 0.191 0.000 2.515 463 Q HA -0.100 4.239 4.340 -0.002 0.000 0.212 463 Q C 0.105 176.299 176.000 0.323 0.000 0.970 463 Q CA 1.133 57.064 55.803 0.213 0.000 0.941 463 Q CB -0.912 27.887 28.738 0.102 0.000 0.998 463 Q HN 0.639 nan 8.270 nan 0.000 0.518 464 N N -0.158 118.724 118.700 0.302 0.000 2.220 464 N HA 0.219 4.958 4.740 -0.002 0.000 0.195 464 N C 0.255 175.960 175.510 0.326 0.000 1.123 464 N CA 0.316 53.534 53.050 0.280 0.000 0.874 464 N CB 0.791 39.412 38.487 0.224 0.000 0.995 464 N HN 0.462 nan 8.380 nan 0.000 0.498 465 G N 0.699 109.737 108.800 0.396 0.000 2.131 465 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.201 465 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.201 465 G C -0.310 174.926 174.900 0.560 0.000 1.000 465 G CA -0.392 44.919 45.100 0.352 0.000 0.680 465 G HN 0.102 nan 8.290 nan 0.000 0.514 466 V N 1.376 121.600 119.914 0.515 0.000 2.432 466 V HA 0.567 4.686 4.120 -0.002 0.000 0.275 466 V C 1.049 177.427 176.094 0.473 0.000 1.043 466 V CA -0.791 61.744 62.300 0.391 0.000 0.925 466 V CB 1.524 33.416 31.823 0.116 0.000 0.985 466 V HN 0.493 nan 8.190 nan 0.000 0.466 467 L N 6.576 128.096 121.223 0.495 0.000 2.525 467 L HA 0.132 4.471 4.340 -0.002 0.000 0.278 467 L C 0.173 177.063 176.870 0.033 0.000 1.218 467 L CA 1.251 56.202 54.840 0.185 0.000 0.878 467 L CB 0.212 42.323 42.059 0.088 0.000 1.127 467 L HN 0.594 nan 8.230 nan 0.000 0.492 468 M N 3.073 122.625 119.600 -0.081 0.000 2.528 468 M HA 0.217 4.696 4.480 -0.002 0.000 0.318 468 M C 1.148 177.412 176.300 -0.060 0.000 1.195 468 M CA -0.366 54.908 55.300 -0.043 0.000 1.000 468 M CB 1.563 34.141 32.600 -0.037 0.000 1.615 468 M HN 0.709 nan 8.290 nan 0.000 0.469 469 E N 1.865 122.046 120.200 -0.031 0.000 2.097 469 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 469 E C 0.595 177.183 176.600 -0.021 0.000 1.000 469 E CA 1.598 57.982 56.400 -0.027 0.000 0.804 469 E CB 0.042 29.732 29.700 -0.017 0.000 0.740 469 E HN 0.681 nan 8.360 nan 0.000 0.454 470 N N 1.025 119.720 118.700 -0.009 0.000 3.254 470 N HA 0.019 4.758 4.740 -0.002 0.000 0.308 470 N C -1.232 174.344 175.510 0.110 0.000 1.281 470 N CA 0.059 53.134 53.050 0.042 0.000 1.212 470 N CB 0.617 39.114 38.487 0.015 0.000 1.478 470 N HN -0.100 nan 8.380 nan 0.000 0.548 471 S N -0.789 114.926 115.700 0.026 0.000 2.569 471 S HA 0.330 4.799 4.470 -0.002 0.000 0.280 471 S C 0.647 175.071 174.600 -0.294 0.000 1.111 471 S CA -0.765 57.389 58.200 -0.077 0.000 0.887 471 S CB 1.927 64.997 63.200 -0.217 0.000 1.095 471 S HN 0.277 nan 8.310 nan 0.000 0.476 472 S N 0.830 116.124 115.700 -0.677 0.000 2.383 472 S HA -0.011 4.458 4.470 -0.002 0.000 0.227 472 S C 0.696 175.073 174.600 -0.372 0.000 1.026 472 S CA 0.566 58.363 58.200 -0.671 0.000 0.981 472 S CB -0.246 62.400 63.200 -0.923 0.000 0.818 472 S HN 0.547 nan 8.310 nan 0.000 0.472 473 L N 3.011 124.036 121.223 -0.331 0.000 2.367 473 L HA 0.243 4.582 4.340 -0.002 0.000 0.275 473 L C -0.082 176.739 176.870 -0.081 0.000 1.129 473 L CA -0.022 54.722 54.840 -0.161 0.000 0.839 473 L CB 0.201 42.181 42.059 -0.133 0.000 1.133 473 L HN -0.070 nan 8.230 nan 0.000 0.453 474 K N 3.997 124.403 120.400 0.011 0.000 2.295 474 K HA 0.040 4.359 4.320 -0.002 0.000 0.270 474 K C 0.762 177.425 176.600 0.106 0.000 1.011 474 K CA -0.037 56.279 56.287 0.048 0.000 0.953 474 K CB 0.959 33.509 32.500 0.084 0.000 0.956 474 K HN 0.596 nan 8.250 nan 0.000 0.477 475 K N 1.557 122.010 120.400 0.089 0.000 2.103 475 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 475 K C 1.818 178.529 176.600 0.185 0.000 1.052 475 K CA 1.236 57.604 56.287 0.134 0.000 0.945 475 K CB -0.059 32.477 32.500 0.060 0.000 0.722 475 K HN 0.600 nan 8.250 nan 0.000 0.443 476 H N -1.353 117.694 119.070 -0.038 0.000 2.292 476 H HA -0.213 4.342 4.556 -0.002 0.000 0.292 476 H C 0.438 175.574 175.328 -0.320 0.000 1.100 476 H CA 1.831 57.733 56.048 -0.243 0.000 1.238 476 H CB 0.129 29.637 29.762 -0.423 0.000 1.355 476 H HN 0.226 nan 8.280 nan 0.000 0.484 477 Y N -0.831 119.577 120.300 0.179 0.000 2.746 477 Y HA 0.093 4.642 4.550 -0.002 0.000 0.312 477 Y C -0.329 175.730 175.900 0.265 0.000 1.117 477 Y CA -0.408 57.756 58.100 0.107 0.000 1.324 477 Y CB -0.021 38.432 38.460 -0.012 0.000 1.173 477 Y HN 0.319 nan 8.280 nan 0.000 0.529 478 W N 2.703 124.137 121.300 0.222 0.000 2.299 478 W HA 0.445 5.104 4.660 -0.002 0.000 0.319 478 W C -1.293 175.378 176.519 0.253 0.000 1.008 478 W CA -0.235 57.258 57.345 0.247 0.000 1.384 478 W CB 0.706 30.318 29.460 0.253 0.000 1.220 478 W HN 0.099 nan 8.180 nan 0.000 0.402 479 N N 3.116 121.679 118.700 -0.228 0.000 3.179 479 N HA 0.321 5.060 4.740 -0.002 0.000 0.250 479 N C -1.230 173.986 175.510 -0.491 0.000 1.507 479 N CA -0.488 52.398 53.050 -0.274 0.000 0.883 479 N CB 0.899 39.417 38.487 0.052 0.000 1.435 479 N HN 0.039 nan 8.380 nan 0.000 0.532 480 F N 1.432 121.208 119.950 -0.289 0.000 2.490 480 F HA 0.300 4.826 4.527 -0.002 0.000 0.336 480 F C 1.728 177.319 175.800 -0.349 0.000 1.178 480 F CA 0.034 57.788 58.000 -0.409 0.000 1.301 480 F CB 0.322 39.150 39.000 -0.288 0.000 1.175 480 F HN 0.197 nan 8.300 nan 0.000 0.593 481 R N 1.664 121.959 120.500 -0.341 0.000 2.490 481 R HA 0.269 4.608 4.340 -0.002 0.000 0.278 481 R C -1.051 175.145 176.300 -0.174 0.000 1.069 481 R CA -0.401 55.396 56.100 -0.505 0.000 1.080 481 R CB 0.538 30.147 30.300 -1.150 0.000 1.030 481 R HN 0.731 nan 8.270 nan 0.000 0.491 482 N N 2.089 120.774 118.700 -0.025 0.000 2.653 482 N HA 0.235 4.974 4.740 -0.002 0.000 0.261 482 N C -0.196 175.365 175.510 0.084 0.000 1.216 482 N CA 0.733 53.799 53.050 0.025 0.000 0.784 482 N CB 1.236 39.763 38.487 0.067 0.000 1.327 482 N HN 0.928 nan 8.380 nan 0.000 0.539 483 G N 3.063 111.892 108.800 0.048 0.000 2.543 483 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.286 483 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.286 483 G C 0.327 175.360 174.900 0.222 0.000 1.153 483 G CA 0.239 45.395 45.100 0.093 0.000 0.968 483 G HN 0.553 nan 8.290 nan 0.000 0.544 484 N N 1.292 120.127 118.700 0.225 0.000 2.235 484 N HA 0.364 5.103 4.740 -0.002 0.000 0.209 484 N C 0.553 176.209 175.510 0.244 0.000 1.122 484 N CA 1.007 54.222 53.050 0.274 0.000 0.845 484 N CB 0.913 39.458 38.487 0.097 0.000 1.004 484 N HN 0.524 nan 8.380 nan 0.000 0.499 485 S N -1.017 114.870 115.700 0.313 0.000 2.998 485 S HA 0.567 5.036 4.470 -0.002 0.000 0.307 485 S C -0.285 174.569 174.600 0.424 0.000 1.063 485 S CA -0.354 57.992 58.200 0.245 0.000 0.895 485 S CB 0.692 63.961 63.200 0.115 0.000 1.362 485 S HN 0.203 nan 8.310 nan 0.000 0.657 486 T N 0.355 115.097 114.554 0.314 0.000 2.949 486 T HA 0.515 4.864 4.350 -0.002 0.000 0.287 486 T C -0.205 174.613 174.700 0.198 0.000 1.034 486 T CA -0.850 61.431 62.100 0.302 0.000 1.018 486 T CB 0.579 69.641 68.868 0.324 0.000 1.135 486 T HN 0.511 nan 8.240 nan 0.000 0.532 487 N N -0.246 118.553 118.700 0.166 0.000 2.441 487 N HA 0.157 4.896 4.740 -0.002 0.000 0.251 487 N C 1.412 177.008 175.510 0.144 0.000 1.242 487 N CA 0.395 53.532 53.050 0.144 0.000 0.898 487 N CB 1.296 39.888 38.487 0.176 0.000 1.100 487 N HN 0.804 nan 8.380 nan 0.000 0.443 488 A N 3.712 126.605 122.820 0.121 0.000 1.877 488 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 488 A C 0.672 178.322 177.584 0.111 0.000 1.186 488 A CA 1.110 53.216 52.037 0.115 0.000 0.620 488 A CB -0.211 18.844 19.000 0.091 0.000 0.822 488 A HN 0.761 nan 8.150 nan 0.000 0.443 489 N N 0.112 118.875 118.700 0.105 0.000 2.492 489 N HA 0.434 5.173 4.740 -0.002 0.000 0.289 489 N C -3.023 172.549 175.510 0.103 0.000 1.133 489 N CA -1.699 51.405 53.050 0.091 0.000 0.961 489 N CB 0.166 38.702 38.487 0.081 0.000 1.186 489 N HN -0.020 nan 8.380 nan 0.000 0.493 490 P HA 0.026 nan 4.420 nan 0.000 0.268 490 P C -0.468 176.861 177.300 0.049 0.000 1.204 490 P CA 0.070 63.178 63.100 0.012 0.000 0.768 490 P CB 0.048 31.719 31.700 -0.048 0.000 0.842 491 Y N 0.254 120.569 120.300 0.023 0.000 2.357 491 Y HA 0.349 4.898 4.550 -0.002 0.000 0.340 491 Y C 1.373 177.330 175.900 0.094 0.000 1.260 491 Y CA 0.003 58.147 58.100 0.074 0.000 1.425 491 Y CB -0.243 38.114 38.460 -0.172 0.000 1.326 491 Y HN 0.476 nan 8.280 nan 0.000 0.580 492 T N -2.613 112.148 114.554 0.345 0.000 2.978 492 T HA 0.219 4.568 4.350 -0.002 0.000 0.248 492 T C 0.097 174.995 174.700 0.330 0.000 1.018 492 T CA 0.114 62.346 62.100 0.220 0.000 1.026 492 T CB -0.015 68.949 68.868 0.160 0.000 1.032 492 T HN 0.684 nan 8.240 nan 0.000 0.485 493 N N 0.443 119.419 118.700 0.460 0.000 2.454 493 N HA 0.565 5.304 4.740 -0.002 0.000 0.291 493 N C -1.311 174.441 175.510 0.404 0.000 1.079 493 N CA -0.158 53.121 53.050 0.383 0.000 0.893 493 N CB 2.092 40.728 38.487 0.248 0.000 1.512 493 N HN 0.286 nan 8.380 nan 0.000 0.497 494 A N 3.195 126.202 122.820 0.311 0.000 2.568 494 A HA 0.233 4.552 4.320 -0.002 0.000 0.287 494 A C 1.161 178.868 177.584 0.205 0.000 0.967 494 A CA -0.171 52.006 52.037 0.234 0.000 1.004 494 A CB -0.133 18.685 19.000 -0.304 0.000 1.233 494 A HN 0.399 nan 8.150 nan 0.000 0.513 495 V N -0.009 119.984 119.914 0.132 0.000 2.568 495 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 495 V C 2.624 178.680 176.094 -0.063 0.000 1.072 495 V CA 2.486 64.775 62.300 -0.018 0.000 1.084 495 V CB -0.707 31.148 31.823 0.054 0.000 0.676 495 V HN 0.659 nan 8.190 nan 0.000 0.469 496 G N -1.415 107.379 108.800 -0.009 0.000 2.559 496 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 496 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 496 G C 1.203 175.928 174.900 -0.292 0.000 1.126 496 G CA 0.311 45.312 45.100 -0.166 0.000 0.778 496 G HN 0.547 nan 8.290 nan 0.000 0.543 497 F N -0.068 119.837 119.950 -0.075 0.000 2.721 497 F HA 0.423 4.949 4.527 -0.002 0.000 0.301 497 F C 1.329 177.139 175.800 0.016 0.000 1.096 497 F CA -0.271 57.712 58.000 -0.029 0.000 1.308 497 F CB 0.194 39.157 39.000 -0.061 0.000 1.086 497 F HN -0.072 nan 8.300 nan 0.000 0.587 498 M N 1.143 120.724 119.600 -0.031 0.000 2.241 498 M HA 0.230 4.709 4.480 -0.002 0.000 0.335 498 M C -2.385 173.915 176.300 -0.000 0.000 1.122 498 M CA -2.565 52.593 55.300 -0.237 0.000 1.164 498 M CB -0.323 31.656 32.600 -1.035 0.000 1.459 498 M HN -0.288 nan 8.290 nan 0.000 0.461 499 P HA 0.042 nan 4.420 nan 0.000 0.271 499 P C -0.186 177.324 177.300 0.350 0.000 1.226 499 P CA -0.185 63.026 63.100 0.185 0.000 0.765 499 P CB 0.174 31.860 31.700 -0.023 0.000 0.835 500 N N 3.578 122.509 118.700 0.385 0.000 2.365 500 N HA -0.053 4.686 4.740 -0.002 0.000 0.265 500 N C 0.973 176.586 175.510 0.171 0.000 1.288 500 N CA 0.417 53.581 53.050 0.190 0.000 0.869 500 N CB 0.375 38.874 38.487 0.019 0.000 1.071 500 N HN 0.391 nan 8.380 nan 0.000 0.480 501 L N 4.101 125.450 121.223 0.209 0.000 2.201 501 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 501 L C 2.149 179.046 176.870 0.045 0.000 1.105 501 L CA 0.631 55.564 54.840 0.156 0.000 0.775 501 L CB -0.025 42.122 42.059 0.147 0.000 0.913 501 L HN 0.608 nan 8.230 nan 0.000 0.440 502 L N -0.889 120.332 121.223 -0.004 0.000 2.095 502 L HA -0.107 4.232 4.340 -0.002 0.000 0.204 502 L C 2.819 179.614 176.870 -0.125 0.000 1.080 502 L CA 1.061 55.874 54.840 -0.045 0.000 0.759 502 L CB -0.634 41.402 42.059 -0.040 0.000 0.914 502 L HN 0.218 nan 8.230 nan 0.000 0.439 503 A N -0.573 122.078 122.820 -0.281 0.000 1.898 503 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 503 A C 0.269 177.493 177.584 -0.599 0.000 1.181 503 A CA 1.151 52.849 52.037 -0.566 0.000 0.620 503 A CB -0.320 18.083 19.000 -0.994 0.000 0.819 503 A HN 0.428 nan 8.150 nan 0.000 0.442 504 Y N -0.779 119.556 120.300 0.059 0.000 2.749 504 Y HA 0.447 4.996 4.550 -0.002 0.000 0.343 504 Y C -2.907 173.017 175.900 0.039 0.000 1.015 504 Y CA -3.856 54.269 58.100 0.041 0.000 1.270 504 Y CB 0.105 38.587 38.460 0.036 0.000 1.097 504 Y HN 0.046 nan 8.280 nan 0.000 0.571 505 P HA 0.009 nan 4.420 nan 0.000 0.270 505 P C -0.085 177.251 177.300 0.060 0.000 1.223 505 P CA -0.486 62.654 63.100 0.067 0.000 0.785 505 P CB 0.900 32.620 31.700 0.035 0.000 0.923 506 K N 1.497 121.915 120.400 0.029 0.000 2.322 506 K HA 0.397 4.716 4.320 -0.002 0.000 0.283 506 K C -0.382 176.216 176.600 -0.002 0.000 1.042 506 K CA 0.300 56.591 56.287 0.007 0.000 0.958 506 K CB 0.115 32.604 32.500 -0.019 0.000 0.984 506 K HN 0.461 nan 8.250 nan 0.000 0.473 507 T N 1.192 115.739 114.554 -0.010 0.000 2.733 507 T HA 0.049 4.398 4.350 -0.002 0.000 0.312 507 T C -0.614 174.069 174.700 -0.028 0.000 1.590 507 T CA -0.621 61.469 62.100 -0.016 0.000 1.005 507 T CB 1.222 70.087 68.868 -0.006 0.000 1.528 507 T HN 0.683 nan 8.240 nan 0.000 0.496 508 Q N 0.983 120.766 119.800 -0.030 0.000 2.282 508 Q HA 0.328 4.667 4.340 -0.002 0.000 0.206 508 Q C 0.474 176.453 176.000 -0.035 0.000 0.878 508 Q CA -0.011 55.769 55.803 -0.038 0.000 0.944 508 Q CB 0.071 28.786 28.738 -0.037 0.000 1.100 508 Q HN 0.320 nan 8.270 nan 0.000 0.509 509 S N 1.518 117.202 115.700 -0.027 0.000 2.442 509 S HA 0.231 4.700 4.470 -0.002 0.000 0.297 509 S C -0.057 174.529 174.600 -0.023 0.000 1.131 509 S CA -0.398 57.789 58.200 -0.023 0.000 1.092 509 S CB 0.734 63.925 63.200 -0.015 0.000 0.998 509 S HN 0.142 nan 8.310 nan 0.000 0.478 510 Q N 3.815 123.598 119.800 -0.028 0.000 2.780 510 Q HA 0.096 4.435 4.340 -0.002 0.000 0.234 510 Q C -0.237 175.752 176.000 -0.017 0.000 1.355 510 Q CA 0.218 56.003 55.803 -0.030 0.000 0.919 510 Q CB -0.541 28.174 28.738 -0.039 0.000 1.645 510 Q HN 0.652 nan 8.270 nan 0.000 0.568 511 T N 0.850 115.401 114.554 -0.005 0.000 2.799 511 T HA 0.198 4.547 4.350 -0.002 0.000 0.296 511 T C 1.503 176.213 174.700 0.016 0.000 0.947 511 T CA 0.194 62.300 62.100 0.011 0.000 1.141 511 T CB 1.360 70.244 68.868 0.026 0.000 0.891 511 T HN 0.499 nan 8.240 nan 0.000 0.533 512 A N 4.217 127.046 122.820 0.016 0.000 1.884 512 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 512 A C 2.223 179.831 177.584 0.041 0.000 1.197 512 A CA 1.954 54.002 52.037 0.018 0.000 0.637 512 A CB -0.603 18.409 19.000 0.020 0.000 0.827 512 A HN 0.841 nan 8.150 nan 0.000 0.450 513 K N -0.569 119.873 120.400 0.070 0.000 2.218 513 K HA -0.222 4.097 4.320 -0.002 0.000 0.205 513 K C 1.441 178.149 176.600 0.181 0.000 1.046 513 K CA 1.737 58.100 56.287 0.126 0.000 0.933 513 K CB -0.264 32.315 32.500 0.131 0.000 0.728 513 K HN 0.495 nan 8.250 nan 0.000 0.454 514 N N 0.372 119.149 118.700 0.129 0.000 2.453 514 N HA -0.057 4.682 4.740 -0.002 0.000 0.183 514 N C -0.530 174.925 175.510 -0.090 0.000 1.041 514 N CA 0.700 53.797 53.050 0.077 0.000 0.900 514 N CB 0.060 38.578 38.487 0.052 0.000 0.961 514 N HN 0.275 nan 8.380 nan 0.000 0.443 515 N N -0.828 117.833 118.700 -0.065 0.000 2.457 515 N HA 0.525 5.264 4.740 -0.002 0.000 0.290 515 N C -1.060 174.401 175.510 -0.081 0.000 1.232 515 N CA -0.567 52.411 53.050 -0.119 0.000 0.852 515 N CB 2.051 40.473 38.487 -0.109 0.000 1.313 515 N HN -0.133 nan 8.380 nan 0.000 0.522 516 I N 0.762 121.265 120.570 -0.113 0.000 2.466 516 I HA 0.430 4.599 4.170 -0.002 0.000 0.289 516 I C -1.193 174.878 176.117 -0.076 0.000 1.026 516 I CA -0.952 60.323 61.300 -0.042 0.000 1.078 516 I CB 1.733 39.728 38.000 -0.008 0.000 1.249 516 I HN 0.087 nan 8.210 nan 0.000 0.429 517 V N 4.482 124.381 119.914 -0.026 0.000 2.483 517 V HA 0.582 4.701 4.120 -0.002 0.000 0.297 517 V C -0.261 175.828 176.094 -0.008 0.000 1.027 517 V CA -0.342 61.926 62.300 -0.054 0.000 0.855 517 V CB 1.684 33.479 31.823 -0.047 0.000 0.995 517 V HN 0.797 nan 8.190 nan 0.000 0.424 518 S N 2.720 118.391 115.700 -0.049 0.000 2.595 518 S HA 0.539 5.008 4.470 -0.002 0.000 0.281 518 S C -0.933 173.640 174.600 -0.045 0.000 1.117 518 S CA -0.714 57.490 58.200 0.007 0.000 0.873 518 S CB 2.206 65.483 63.200 0.127 0.000 1.108 518 S HN 0.808 nan 8.310 nan 0.000 0.477 519 Q N 1.873 121.657 119.800 -0.026 0.000 2.274 519 Q HA 0.607 4.946 4.340 -0.002 0.000 0.256 519 Q C -0.682 175.176 176.000 -0.235 0.000 0.927 519 Q CA -0.532 55.199 55.803 -0.120 0.000 0.939 519 Q CB 0.689 29.363 28.738 -0.106 0.000 1.201 519 Q HN 0.630 nan 8.270 nan 0.000 0.426 520 V N 1.209 120.937 119.914 -0.310 0.000 3.126 520 V HA 0.629 4.748 4.120 -0.002 0.000 0.314 520 V C -1.554 174.185 176.094 -0.592 0.000 1.138 520 V CA -0.957 61.158 62.300 -0.308 0.000 1.034 520 V CB 1.541 33.370 31.823 0.011 0.000 1.075 520 V HN 0.718 nan 8.190 nan 0.000 0.442 521 Y N 1.542 121.868 120.300 0.045 0.000 2.331 521 Y HA 0.661 5.210 4.550 -0.002 0.000 0.334 521 Y C -0.128 175.688 175.900 -0.139 0.000 0.960 521 Y CA -0.885 57.198 58.100 -0.029 0.000 1.130 521 Y CB 1.738 40.192 38.460 -0.010 0.000 1.164 521 Y HN 0.749 nan 8.280 nan 0.000 0.458 522 L N 5.214 126.334 121.223 -0.173 0.000 2.540 522 L HA 0.084 4.423 4.340 -0.002 0.000 0.276 522 L C 0.739 177.456 176.870 -0.254 0.000 1.212 522 L CA 0.740 55.332 54.840 -0.414 0.000 0.893 522 L CB -0.398 41.251 42.059 -0.682 0.000 1.138 522 L HN 0.802 nan 8.230 nan 0.000 0.491 523 H N 3.373 122.281 119.070 -0.270 0.000 3.179 523 H HA -0.198 4.357 4.556 -0.002 0.000 0.250 523 H C 1.297 176.558 175.328 -0.112 0.000 1.142 523 H CA 1.162 57.093 56.048 -0.194 0.000 1.165 523 H CB -1.566 28.082 29.762 -0.190 0.000 1.253 523 H HN 1.137 nan 8.280 nan 0.000 0.325 524 G N 0.555 109.374 108.800 0.032 0.000 2.168 524 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 524 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 524 G C -0.101 174.808 174.900 0.016 0.000 0.997 524 G CA 0.620 45.752 45.100 0.054 0.000 0.708 524 G HN 0.645 nan 8.290 nan 0.000 0.520 525 D N 0.475 120.895 120.400 0.032 0.000 2.313 525 D HA 0.312 4.951 4.640 -0.002 0.000 0.239 525 D C 1.749 178.036 176.300 -0.021 0.000 1.142 525 D CA -0.336 53.656 54.000 -0.013 0.000 0.847 525 D CB 0.631 41.429 40.800 -0.003 0.000 1.082 525 D HN 0.453 nan 8.370 nan 0.000 0.480 526 K N 1.311 121.603 120.400 -0.179 0.000 2.360 526 K HA -0.144 4.175 4.320 -0.002 0.000 0.201 526 K C 1.089 177.700 176.600 0.018 0.000 1.046 526 K CA 1.421 57.522 56.287 -0.310 0.000 0.940 526 K CB -0.312 32.005 32.500 -0.306 0.000 0.748 526 K HN 0.366 nan 8.250 nan 0.000 0.465 527 T N -1.492 113.096 114.554 0.057 0.000 3.081 527 T HA 0.129 4.478 4.350 -0.002 0.000 0.250 527 T C 0.637 175.453 174.700 0.194 0.000 1.100 527 T CA -0.173 61.996 62.100 0.115 0.000 1.038 527 T CB 0.046 68.960 68.868 0.077 0.000 0.962 527 T HN 0.202 nan 8.240 nan 0.000 0.516 528 K N 2.781 123.284 120.400 0.171 0.000 2.961 528 K HA 0.304 4.623 4.320 -0.002 0.000 0.187 528 K C -2.822 173.828 176.600 0.083 0.000 1.110 528 K CA -1.971 54.359 56.287 0.072 0.000 0.968 528 K CB 1.100 33.402 32.500 -0.330 0.000 1.287 528 K HN 0.331 nan 8.250 nan 0.000 0.578 529 P HA 0.086 nan 4.420 nan 0.000 0.270 529 P C -0.369 177.025 177.300 0.157 0.000 1.223 529 P CA 0.048 63.229 63.100 0.135 0.000 0.785 529 P CB 0.967 32.775 31.700 0.181 0.000 0.923 530 M N 0.932 120.558 119.600 0.044 0.000 2.644 530 M HA 0.433 4.912 4.480 -0.002 0.000 0.273 530 M C -0.769 175.603 176.300 0.120 0.000 1.253 530 M CA -1.014 54.426 55.300 0.234 0.000 0.852 530 M CB 2.222 35.030 32.600 0.347 0.000 1.708 530 M HN 0.097 nan 8.290 nan 0.000 0.471 531 I N 2.496 123.169 120.570 0.171 0.000 2.404 531 I HA 0.444 4.613 4.170 -0.002 0.000 0.293 531 I C -0.997 175.126 176.117 0.010 0.000 0.992 531 I CA -0.668 60.661 61.300 0.049 0.000 1.149 531 I CB 1.588 39.603 38.000 0.026 0.000 1.315 531 I HN 0.496 nan 8.210 nan 0.000 0.446 532 L N 6.808 127.949 121.223 -0.136 0.000 2.287 532 L HA 0.541 4.880 4.340 -0.002 0.000 0.287 532 L C -0.314 176.339 176.870 -0.362 0.000 1.022 532 L CA 0.319 54.927 54.840 -0.387 0.000 0.814 532 L CB 1.456 43.191 42.059 -0.539 0.000 1.217 532 L HN 0.545 nan 8.230 nan 0.000 0.420 533 T N 6.834 121.158 114.554 -0.383 0.000 2.809 533 T HA 0.554 4.903 4.350 -0.002 0.000 0.296 533 T C -0.062 174.408 174.700 -0.384 0.000 1.015 533 T CA -0.094 61.825 62.100 -0.302 0.000 0.954 533 T CB 0.440 69.180 68.868 -0.214 0.000 0.950 533 T HN 0.433 nan 8.240 nan 0.000 0.450 534 I N 3.098 123.432 120.570 -0.393 0.000 2.359 534 I HA 0.345 4.514 4.170 -0.002 0.000 0.294 534 I C 0.238 176.105 176.117 -0.416 0.000 0.987 534 I CA -0.499 60.492 61.300 -0.515 0.000 1.225 534 I CB 1.580 39.206 38.000 -0.623 0.000 1.366 534 I HN 0.481 nan 8.210 nan 0.000 0.466 535 T N 7.308 121.600 114.554 -0.437 0.000 2.792 535 T HA 0.519 4.868 4.350 -0.002 0.000 0.280 535 T C -0.250 174.249 174.700 -0.333 0.000 0.990 535 T CA -0.503 61.407 62.100 -0.317 0.000 0.960 535 T CB 1.081 69.808 68.868 -0.235 0.000 0.939 535 T HN 0.275 nan 8.240 nan 0.000 0.439 536 L N 4.789 125.818 121.223 -0.323 0.000 2.265 536 L HA 0.395 4.734 4.340 -0.002 0.000 0.289 536 L C 0.680 177.472 176.870 -0.130 0.000 1.033 536 L CA -0.746 53.888 54.840 -0.343 0.000 0.814 536 L CB 0.418 42.042 42.059 -0.724 0.000 1.203 536 L HN 0.697 nan 8.230 nan 0.000 0.423 537 N N 2.443 121.117 118.700 -0.043 0.000 1.293 537 N HA -0.271 4.468 4.740 -0.002 0.000 0.140 537 N C 0.972 176.478 175.510 -0.007 0.000 0.753 537 N CA 1.542 54.615 53.050 0.037 0.000 0.979 537 N CB -1.305 37.258 38.487 0.127 0.000 1.228 537 N HN 0.922 nan 8.380 nan 0.000 0.509 538 G N -0.391 108.419 108.800 0.016 0.000 2.648 538 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.357 538 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.357 538 G C 1.130 176.005 174.900 -0.043 0.000 1.342 538 G CA 3.828 48.922 45.100 -0.009 0.000 0.978 538 G HN 1.613 nan 8.290 nan 0.000 0.532 539 T N -1.382 113.136 114.554 -0.060 0.000 3.052 539 T HA 0.011 4.360 4.350 -0.002 0.000 0.270 539 T C 2.209 176.844 174.700 -0.108 0.000 1.147 539 T CA 2.333 64.384 62.100 -0.082 0.000 1.089 539 T CB -0.463 68.354 68.868 -0.085 0.000 0.875 539 T HN 1.660 nan 8.240 nan 0.000 0.541 540 S N -0.470 115.167 115.700 -0.104 0.000 2.556 540 S HA 0.171 4.640 4.470 -0.002 0.000 0.216 540 S C 0.518 175.055 174.600 -0.105 0.000 0.970 540 S CA -0.606 57.520 58.200 -0.122 0.000 0.912 540 S CB -0.098 63.030 63.200 -0.121 0.000 0.790 540 S HN 0.479 nan 8.310 nan 0.000 0.504 541 E N 2.468 122.621 120.200 -0.077 0.000 2.392 541 E HA 0.169 4.518 4.350 -0.002 0.000 0.264 541 E C -0.465 176.079 176.600 -0.093 0.000 1.024 541 E CA 0.076 56.440 56.400 -0.060 0.000 0.903 541 E CB 1.264 30.939 29.700 -0.040 0.000 0.963 541 E HN 0.310 nan 8.360 nan 0.000 0.432 542 S N 0.933 116.582 115.700 -0.085 0.000 2.475 542 S HA 0.178 4.647 4.470 -0.002 0.000 0.281 542 S C 0.735 175.290 174.600 -0.075 0.000 1.198 542 S CA -0.384 57.755 58.200 -0.102 0.000 1.063 542 S CB 0.389 63.532 63.200 -0.095 0.000 0.972 542 S HN 0.532 nan 8.310 nan 0.000 0.486 543 T N 0.898 115.404 114.554 -0.079 0.000 3.044 543 T HA 0.284 4.633 4.350 -0.002 0.000 0.260 543 T C 0.333 175.000 174.700 -0.056 0.000 1.019 543 T CA -0.377 61.686 62.100 -0.061 0.000 0.921 543 T CB -0.153 68.679 68.868 -0.060 0.000 1.053 543 T HN 0.635 nan 8.240 nan 0.000 0.533 544 E N 2.699 122.861 120.200 -0.063 0.000 2.414 544 E HA 0.160 4.509 4.350 -0.002 0.000 0.263 544 E C -0.353 176.222 176.600 -0.040 0.000 1.000 544 E CA 0.090 56.458 56.400 -0.054 0.000 0.914 544 E CB 0.272 29.936 29.700 -0.060 0.000 0.948 544 E HN 0.219 nan 8.360 nan 0.000 0.444 545 T N 4.078 118.611 114.554 -0.034 0.000 2.867 545 T HA -0.060 4.289 4.350 -0.002 0.000 0.290 545 T C 0.801 175.487 174.700 -0.023 0.000 1.025 545 T CA 0.930 63.014 62.100 -0.027 0.000 1.146 545 T CB 0.080 68.933 68.868 -0.024 0.000 1.024 545 T HN 0.720 nan 8.240 nan 0.000 0.519 546 S N 1.399 117.088 115.700 -0.019 0.000 2.105 546 S HA -0.146 4.323 4.470 -0.002 0.000 0.242 546 S C 0.659 175.251 174.600 -0.014 0.000 1.128 546 S CA 1.142 59.334 58.200 -0.014 0.000 1.482 546 S CB -0.603 62.589 63.200 -0.014 0.000 1.865 546 S HN 0.833 nan 8.310 nan 0.000 0.577 547 E N 1.057 121.245 120.200 -0.020 0.000 3.388 547 E HA 0.336 4.685 4.350 -0.002 0.000 0.214 547 E C -0.731 175.853 176.600 -0.026 0.000 1.040 547 E CA -0.047 56.341 56.400 -0.021 0.000 1.327 547 E CB 0.850 30.534 29.700 -0.026 0.000 1.243 547 E HN 0.350 nan 8.360 nan 0.000 0.444 548 V N 2.447 122.347 119.914 -0.022 0.000 2.387 548 V HA 0.037 4.156 4.120 -0.002 0.000 0.260 548 V C 0.924 177.006 176.094 -0.020 0.000 1.054 548 V CA -0.280 62.003 62.300 -0.028 0.000 0.967 548 V CB 0.223 32.029 31.823 -0.027 0.000 1.036 548 V HN 0.295 nan 8.190 nan 0.000 0.481 549 S N 3.525 119.211 115.700 -0.022 0.000 2.593 549 S HA 0.238 4.707 4.470 -0.002 0.000 0.269 549 S C 0.907 175.487 174.600 -0.032 0.000 1.334 549 S CA -0.133 58.067 58.200 0.000 0.000 1.015 549 S CB 1.430 64.637 63.200 0.011 0.000 0.912 549 S HN 0.635 nan 8.310 nan 0.000 0.541 550 T N 0.257 114.782 114.554 -0.048 0.000 3.046 550 T HA 0.241 4.590 4.350 -0.002 0.000 0.242 550 T C -0.634 173.830 174.700 -0.393 0.000 1.018 550 T CA 0.767 62.705 62.100 -0.270 0.000 1.131 550 T CB -0.239 68.395 68.868 -0.390 0.000 0.904 550 T HN 0.656 nan 8.240 nan 0.000 0.459 551 Y N 1.103 121.519 120.300 0.193 0.000 2.570 551 Y HA 0.663 5.212 4.550 -0.002 0.000 0.345 551 Y C 0.155 176.242 175.900 0.311 0.000 1.014 551 Y CA -1.292 56.949 58.100 0.235 0.000 1.063 551 Y CB 1.991 40.607 38.460 0.260 0.000 1.272 551 Y HN 0.126 nan 8.280 nan 0.000 0.477 552 S N 1.585 117.541 115.700 0.427 0.000 2.611 552 S HA 0.822 5.291 4.470 -0.002 0.000 0.270 552 S C -1.360 173.332 174.600 0.153 0.000 1.131 552 S CA -1.065 57.303 58.200 0.281 0.000 0.826 552 S CB 1.502 64.751 63.200 0.081 0.000 1.095 552 S HN 0.894 nan 8.310 nan 0.000 0.461 553 M N 0.280 119.924 119.600 0.073 0.000 2.414 553 M HA 0.785 5.264 4.480 -0.002 0.000 0.287 553 M C -1.241 174.929 176.300 -0.216 0.000 1.181 553 M CA -0.502 54.724 55.300 -0.123 0.000 0.933 553 M CB 2.003 34.532 32.600 -0.119 0.000 1.732 553 M HN 1.076 nan 8.290 nan 0.000 0.486 554 S N 1.317 116.766 115.700 -0.419 0.000 2.599 554 S HA 0.909 5.378 4.470 -0.002 0.000 0.287 554 S C -1.376 172.809 174.600 -0.691 0.000 1.105 554 S CA -0.690 57.307 58.200 -0.338 0.000 0.899 554 S CB 1.579 64.708 63.200 -0.118 0.000 1.100 554 S HN 0.633 nan 8.310 nan 0.000 0.482 555 F N 0.465 120.320 119.950 -0.159 0.000 2.499 555 F HA 0.551 5.077 4.527 -0.002 0.000 0.333 555 F C 0.151 175.661 175.800 -0.483 0.000 1.138 555 F CA -0.436 57.321 58.000 -0.405 0.000 0.945 555 F CB 2.385 41.166 39.000 -0.365 0.000 1.181 555 F HN 0.562 nan 8.300 nan 0.000 0.435 556 T N 2.790 117.093 114.554 -0.418 0.000 2.824 556 T HA 0.330 4.679 4.350 -0.002 0.000 0.282 556 T C -1.189 173.316 174.700 -0.326 0.000 0.993 556 T CA -0.621 61.332 62.100 -0.246 0.000 0.967 556 T CB 1.161 69.943 68.868 -0.143 0.000 0.960 556 T HN 0.405 nan 8.240 nan 0.000 0.441 557 W N 3.235 124.602 121.300 0.112 0.000 2.417 557 W HA 0.544 5.203 4.660 -0.002 0.000 0.315 557 W C 0.258 176.872 176.519 0.158 0.000 1.045 557 W CA -0.789 56.690 57.345 0.223 0.000 1.221 557 W CB 1.598 31.328 29.460 0.449 0.000 1.309 557 W HN 0.728 nan 8.180 nan 0.000 0.453 558 S N 2.669 118.547 115.700 0.297 0.000 2.570 558 S HA 0.845 5.314 4.470 -0.002 0.000 0.286 558 S C -1.185 173.574 174.600 0.265 0.000 1.099 558 S CA -0.666 57.527 58.200 -0.011 0.000 0.913 558 S CB 2.218 65.345 63.200 -0.122 0.000 1.085 558 S HN 0.520 nan 8.310 nan 0.000 0.480 559 W N -0.077 121.304 121.300 0.135 0.000 2.940 559 W HA 0.658 5.317 4.660 -0.002 0.000 0.394 559 W C -0.910 175.639 176.519 0.049 0.000 1.155 559 W CA -0.986 56.448 57.345 0.148 0.000 1.165 559 W CB 0.277 29.938 29.460 0.335 0.000 1.492 559 W HN 0.773 nan 8.180 nan 0.000 0.593 560 E N 1.817 122.173 120.200 0.259 0.000 2.351 560 E HA 0.149 4.498 4.350 -0.002 0.000 0.266 560 E C 0.308 176.938 176.600 0.050 0.000 1.031 560 E CA -0.007 56.441 56.400 0.080 0.000 0.911 560 E CB 0.818 30.553 29.700 0.058 0.000 0.986 560 E HN 0.483 nan 8.360 nan 0.000 0.446 561 S N 3.346 119.017 115.700 -0.049 0.000 2.715 561 S HA 0.017 4.486 4.470 -0.002 0.000 0.318 561 S C 1.060 175.664 174.600 0.007 0.000 1.242 561 S CA 1.183 59.352 58.200 -0.053 0.000 1.044 561 S CB -0.079 63.084 63.200 -0.062 0.000 0.760 561 S HN 0.939 nan 8.310 nan 0.000 0.501 562 G N 3.474 112.300 108.800 0.045 0.000 2.148 562 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 562 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 562 G C 0.017 174.930 174.900 0.022 0.000 0.981 562 G CA 0.630 45.755 45.100 0.042 0.000 0.670 562 G HN 0.774 nan 8.290 nan 0.000 0.528 563 K N -0.895 119.521 120.400 0.026 0.000 2.123 563 K HA 0.525 4.844 4.320 -0.002 0.000 0.248 563 K C 0.629 177.079 176.600 -0.251 0.000 0.969 563 K CA -0.996 55.119 56.287 -0.287 0.000 0.882 563 K CB 0.729 32.783 32.500 -0.742 0.000 1.080 563 K HN 0.372 nan 8.250 nan 0.000 0.441 564 Y N -0.796 119.500 120.300 -0.007 0.000 3.054 564 Y HA -0.267 4.282 4.550 -0.002 0.000 0.210 564 Y C 1.251 177.133 175.900 -0.030 0.000 1.212 564 Y CA 0.855 58.903 58.100 -0.087 0.000 1.118 564 Y CB -3.006 35.273 38.460 -0.302 0.000 1.292 564 Y HN 0.750 nan 8.280 nan 0.000 0.533 565 T N -5.544 109.084 114.554 0.123 0.000 2.985 565 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 565 T C 1.554 176.301 174.700 0.079 0.000 1.076 565 T CA 1.201 63.366 62.100 0.109 0.000 1.135 565 T CB -0.135 68.781 68.868 0.080 0.000 0.890 565 T HN 0.671 nan 8.240 nan 0.000 0.480 566 T N -1.104 113.492 114.554 0.071 0.000 3.069 566 T HA 0.219 4.568 4.350 -0.002 0.000 0.252 566 T C 0.402 175.134 174.700 0.054 0.000 1.053 566 T CA -0.501 61.629 62.100 0.051 0.000 0.964 566 T CB -0.015 68.876 68.868 0.037 0.000 1.005 566 T HN 0.240 nan 8.240 nan 0.000 0.532 567 E N 2.110 122.354 120.200 0.073 0.000 2.374 567 E HA 0.288 4.637 4.350 -0.002 0.000 0.260 567 E C -0.414 176.234 176.600 0.079 0.000 1.101 567 E CA -0.059 56.390 56.400 0.082 0.000 0.907 567 E CB 1.007 30.746 29.700 0.065 0.000 1.014 567 E HN 0.153 nan 8.360 nan 0.000 0.427 568 T N 1.987 116.626 114.554 0.141 0.000 2.799 568 T HA 0.199 4.548 4.350 -0.002 0.000 0.286 568 T C -0.242 174.431 174.700 -0.045 0.000 0.973 568 T CA -0.440 61.712 62.100 0.087 0.000 1.035 568 T CB 0.102 69.034 68.868 0.107 0.000 0.932 568 T HN 0.216 nan 8.240 nan 0.000 0.469 569 F N 3.535 123.366 119.950 -0.199 0.000 2.506 569 F HA 0.485 5.011 4.527 -0.002 0.000 0.371 569 F C 0.177 175.754 175.800 -0.370 0.000 1.078 569 F CA -0.792 57.004 58.000 -0.339 0.000 1.195 569 F CB -0.164 38.688 39.000 -0.246 0.000 1.099 569 F HN 0.602 nan 8.300 nan 0.000 0.548 570 A N 4.101 126.204 122.820 -1.196 0.000 2.491 570 A HA 0.579 4.898 4.320 -0.002 0.000 0.293 570 A C -0.570 176.421 177.584 -0.988 0.000 1.047 570 A CA -0.239 51.259 52.037 -0.899 0.000 0.735 570 A CB 0.741 19.437 19.000 -0.507 0.000 1.281 570 A HN 0.812 nan 8.150 nan 0.000 0.398 571 T N -0.149 113.915 114.554 -0.817 0.000 2.950 571 T HA 0.663 5.012 4.350 -0.002 0.000 0.288 571 T C -0.009 174.541 174.700 -0.249 0.000 1.035 571 T CA -0.752 61.005 62.100 -0.572 0.000 1.028 571 T CB 0.978 69.487 68.868 -0.597 0.000 1.109 571 T HN 0.602 nan 8.240 nan 0.000 0.514 572 N N 0.324 118.966 118.700 -0.096 0.000 2.463 572 N HA 0.438 5.177 4.740 -0.002 0.000 0.270 572 N C -0.291 175.269 175.510 0.083 0.000 1.205 572 N CA -0.755 52.299 53.050 0.005 0.000 0.974 572 N CB 0.672 39.200 38.487 0.068 0.000 1.197 572 N HN 0.575 nan 8.380 nan 0.000 0.504 573 S N 0.537 116.290 115.700 0.089 0.000 2.560 573 S HA 0.031 4.500 4.470 -0.002 0.000 0.284 573 S C -0.926 173.828 174.600 0.256 0.000 1.327 573 S CA 0.072 58.353 58.200 0.135 0.000 1.055 573 S CB -0.031 63.214 63.200 0.076 0.000 0.868 573 S HN 0.376 nan 8.310 nan 0.000 0.506 574 Y N 1.525 121.932 120.300 0.178 0.000 2.409 574 Y HA 0.425 4.974 4.550 -0.002 0.000 0.343 574 Y C -0.129 175.955 175.900 0.306 0.000 0.973 574 Y CA -0.566 57.681 58.100 0.246 0.000 1.064 574 Y CB 1.488 40.132 38.460 0.307 0.000 1.207 574 Y HN 0.544 nan 8.280 nan 0.000 0.452 575 T N 7.475 121.806 114.554 -0.371 0.000 2.824 575 T HA 0.660 5.009 4.350 -0.002 0.000 0.280 575 T C -1.360 173.250 174.700 -0.151 0.000 0.995 575 T CA -0.276 61.716 62.100 -0.181 0.000 1.009 575 T CB 0.453 69.230 68.868 -0.152 0.000 0.955 575 T HN 0.488 nan 8.240 nan 0.000 0.452 576 F N -0.507 119.391 119.950 -0.085 0.000 2.779 576 F HA 0.831 5.357 4.527 -0.002 0.000 0.316 576 F C -0.758 175.091 175.800 0.082 0.000 1.164 576 F CA -1.321 56.697 58.000 0.030 0.000 0.924 576 F CB 0.985 40.117 39.000 0.219 0.000 1.348 576 F HN 0.577 nan 8.300 nan 0.000 0.467 577 S N 0.308 116.132 115.700 0.206 0.000 2.579 577 S HA 0.887 5.356 4.470 -0.002 0.000 0.272 577 S C -1.841 172.907 174.600 0.246 0.000 1.141 577 S CA -0.605 57.600 58.200 0.008 0.000 0.843 577 S CB 2.217 65.391 63.200 -0.044 0.000 1.122 577 S HN 1.752 nan 8.310 nan 0.000 0.468 578 Y N -1.052 119.338 120.300 0.150 0.000 2.581 578 Y HA 0.712 5.261 4.550 -0.002 0.000 0.337 578 Y C -1.081 174.954 175.900 0.225 0.000 1.108 578 Y CA -1.697 56.536 58.100 0.222 0.000 1.033 578 Y CB 0.371 38.931 38.460 0.168 0.000 1.318 578 Y HN 0.725 nan 8.280 nan 0.000 0.459 579 I N 3.149 124.046 120.570 0.544 0.000 2.618 579 I HA 0.382 4.551 4.170 -0.002 0.000 0.284 579 I C 0.633 176.982 176.117 0.387 0.000 1.146 579 I CA 0.029 61.512 61.300 0.306 0.000 1.425 579 I CB 0.582 38.677 38.000 0.157 0.000 1.383 579 I HN 0.835 nan 8.210 nan 0.000 0.562 580 A N 4.881 127.800 122.820 0.165 0.000 2.302 580 A HA 0.226 4.545 4.320 -0.002 0.000 0.285 580 A C 0.846 178.480 177.584 0.083 0.000 1.105 580 A CA -0.506 51.615 52.037 0.140 0.000 0.816 580 A CB 0.998 19.979 19.000 -0.032 0.000 1.067 580 A HN 0.745 nan 8.150 nan 0.000 0.489 581 Q N 0.341 120.175 119.800 0.056 0.000 2.297 581 Q HA -0.099 4.240 4.340 -0.002 0.000 0.208 581 Q C 0.358 176.366 176.000 0.015 0.000 0.981 581 Q CA 2.257 58.083 55.803 0.037 0.000 0.876 581 Q CB -0.201 28.509 28.738 -0.047 0.000 0.921 581 Q HN 0.883 nan 8.270 nan 0.000 0.446 582 E N 0.000 120.185 120.200 -0.025 0.000 2.725 582 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 582 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 582 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440