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 1uer_1_C DATA FIRST_RESID 401 DATA SEQUENCE MTHELISLPY AVDALAPVIS KETVEFHHGK HLKTYVDNLN KLIIGTEFEN DATA SEQUENCE ADLNTIVQKS EGGIFNNAGQ TLNHNLYFTQ FRPGKGGAPK GKLGEAIDKQ DATA SEQUENCE FGSFEKFKEE FNTAGTTLFG SGWVWLASDA NGKLSIEKEP NAGNPVRKGL DATA SEQUENCE NPLLGFDVWE HAYYLTYQNR RADHLKDLWS IVDWDIVESR Y 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.162 176.300 -0.229 0.000 1.140 401 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 401 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 402 T N 4.399 118.840 114.554 -0.187 0.000 2.875 402 T HA 0.367 4.718 4.350 0.000 0.000 0.307 402 T C -0.121 174.485 174.700 -0.157 0.000 1.013 402 T CA -0.263 61.775 62.100 -0.103 0.000 0.970 402 T CB -0.269 68.575 68.868 -0.041 0.000 0.986 402 T HN 0.460 nan 8.240 nan 0.000 0.536 403 H N 2.770 121.848 119.070 0.013 0.000 2.771 403 H HA 0.185 4.741 4.556 0.000 0.000 0.364 403 H C 0.668 176.000 175.328 0.007 0.000 1.133 403 H CA 0.094 56.149 56.048 0.011 0.000 1.423 403 H CB 1.019 30.787 29.762 0.011 0.000 1.425 403 H HN 0.670 nan 8.280 nan 0.000 0.606 404 E N 1.100 121.371 120.200 0.117 0.000 2.281 404 E HA 0.404 4.755 4.350 0.000 0.000 0.262 404 E C -1.029 175.607 176.600 0.061 0.000 0.933 404 E CA -1.193 55.245 56.400 0.063 0.000 0.809 404 E CB 1.706 31.429 29.700 0.038 0.000 1.242 404 E HN 0.179 nan 8.360 nan 0.000 0.418 405 L N 2.726 123.965 121.223 0.025 0.000 2.260 405 L HA 0.300 4.640 4.340 0.000 0.000 0.289 405 L C -0.555 176.345 176.870 0.051 0.000 1.057 405 L CA -0.516 54.322 54.840 -0.004 0.000 0.811 405 L CB 0.175 42.188 42.059 -0.077 0.000 1.184 405 L HN 0.646 nan 8.230 nan 0.000 0.429 406 I N 1.933 122.567 120.570 0.106 0.000 2.872 406 I HA 0.183 4.353 4.170 0.000 0.000 0.291 406 I C 0.631 176.841 176.117 0.155 0.000 1.216 406 I CA 0.491 61.869 61.300 0.131 0.000 1.424 406 I CB 0.083 38.180 38.000 0.163 0.000 1.351 406 I HN 0.598 nan 8.210 nan 0.000 0.592 407 S N 5.574 121.301 115.700 0.046 0.000 2.513 407 S HA 0.477 4.947 4.470 0.000 0.000 0.276 407 S C -0.045 174.461 174.600 -0.156 0.000 1.254 407 S CA -0.667 57.513 58.200 -0.033 0.000 1.053 407 S CB 0.423 63.599 63.200 -0.040 0.000 0.958 407 S HN 0.456 nan 8.310 nan 0.000 0.491 408 L N 5.727 126.741 121.223 -0.347 0.000 2.410 408 L HA 0.246 4.586 4.340 0.000 0.000 0.273 408 L C -1.164 175.395 176.870 -0.518 0.000 1.152 408 L CA -1.312 53.168 54.840 -0.600 0.000 0.855 408 L CB 0.500 42.071 42.059 -0.813 0.000 1.129 408 L HN 0.528 nan 8.230 nan 0.000 0.463 409 P HA 0.056 nan 4.420 nan 0.000 0.255 409 P C -1.179 176.007 177.300 -0.191 0.000 1.301 409 P CA 0.394 63.322 63.100 -0.287 0.000 0.817 409 P CB -0.049 31.581 31.700 -0.116 0.000 1.259 410 Y N -3.136 117.152 120.300 -0.020 0.000 2.670 410 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 410 Y C -0.361 175.518 175.900 -0.036 0.000 1.185 410 Y CA -2.705 55.388 58.100 -0.013 0.000 1.053 410 Y CB 0.059 38.525 38.460 0.011 0.000 1.298 410 Y HN -0.091 nan 8.280 nan 0.000 0.459 411 A N 0.880 123.832 122.820 0.220 0.000 2.466 411 A HA 0.409 4.730 4.320 0.000 0.000 0.238 411 A C 1.308 178.999 177.584 0.177 0.000 1.074 411 A CA 0.048 52.158 52.037 0.122 0.000 0.774 411 A CB -0.029 19.020 19.000 0.082 0.000 1.015 411 A HN 1.564 nan 8.150 nan 0.000 0.498 412 V N -0.853 119.109 119.914 0.080 0.000 2.720 412 V HA -0.146 3.974 4.120 0.000 0.000 0.256 412 V C 1.077 177.229 176.094 0.097 0.000 1.082 412 V CA 2.269 64.617 62.300 0.081 0.000 1.101 412 V CB -0.983 30.856 31.823 0.027 0.000 0.693 412 V HN 0.876 nan 8.190 nan 0.000 0.479 413 D N 0.210 120.653 120.400 0.073 0.000 2.363 413 D HA 0.308 4.948 4.640 0.000 0.000 0.214 413 D C 1.661 177.974 176.300 0.021 0.000 1.093 413 D CA 0.606 54.634 54.000 0.047 0.000 0.837 413 D CB 0.464 41.284 40.800 0.034 0.000 0.948 413 D HN 0.474 nan 8.370 nan 0.000 0.507 414 A N 0.618 123.453 122.820 0.025 0.000 2.019 414 A HA -0.003 4.317 4.320 0.000 0.000 0.219 414 A C 2.021 179.520 177.584 -0.142 0.000 1.164 414 A CA 0.743 52.752 52.037 -0.047 0.000 0.644 414 A CB -0.527 18.452 19.000 -0.035 0.000 0.805 414 A HN 0.357 nan 8.150 nan 0.000 0.449 415 L N -0.783 120.336 121.223 -0.174 0.000 2.607 415 L HA 0.279 4.619 4.340 0.000 0.000 0.228 415 L C 1.141 177.944 176.870 -0.111 0.000 1.123 415 L CA -0.181 54.533 54.840 -0.210 0.000 0.890 415 L CB -0.431 41.448 42.059 -0.299 0.000 1.103 415 L HN 0.329 nan 8.230 nan 0.000 0.468 416 A N 1.619 124.408 122.820 -0.050 0.000 2.445 416 A HA 0.322 4.642 4.320 0.000 0.000 0.242 416 A C -1.146 176.422 177.584 -0.027 0.000 1.075 416 A CA -0.700 51.327 52.037 -0.017 0.000 0.777 416 A CB -0.196 18.804 19.000 0.000 0.000 1.013 416 A HN 0.092 nan 8.150 nan 0.000 0.493 417 P HA 0.084 nan 4.420 nan 0.000 0.255 417 P C 0.935 178.262 177.300 0.044 0.000 1.248 417 P CA 0.202 63.298 63.100 -0.007 0.000 0.807 417 P CB 0.187 31.866 31.700 -0.034 0.000 1.150 418 V N 0.307 120.246 119.914 0.042 0.000 2.358 418 V HA -0.071 4.049 4.120 0.000 0.000 0.246 418 V C 1.509 177.716 176.094 0.188 0.000 1.047 418 V CA 1.379 63.745 62.300 0.109 0.000 1.035 418 V CB -0.457 31.299 31.823 -0.112 0.000 0.658 418 V HN 0.064 nan 8.190 nan 0.000 0.452 419 I N 0.842 121.450 120.570 0.064 0.000 2.476 419 I HA 0.260 4.431 4.170 0.000 0.000 0.281 419 I C 0.327 176.511 176.117 0.111 0.000 1.040 419 I CA -0.235 61.146 61.300 0.134 0.000 1.094 419 I CB 1.746 39.797 38.000 0.084 0.000 1.219 419 I HN 0.200 nan 8.210 nan 0.000 0.450 420 S N 5.069 120.849 115.700 0.133 0.000 2.596 420 S HA 0.114 4.584 4.470 0.000 0.000 0.260 420 S C 1.231 175.905 174.600 0.123 0.000 1.336 420 S CA -0.247 58.012 58.200 0.099 0.000 0.993 420 S CB 1.348 64.599 63.200 0.085 0.000 0.923 420 S HN 0.772 nan 8.310 nan 0.000 0.567 421 K N 0.600 121.057 120.400 0.094 0.000 2.057 421 K HA -0.200 4.120 4.320 0.000 0.000 0.207 421 K C 2.163 178.845 176.600 0.136 0.000 1.049 421 K CA 1.812 58.158 56.287 0.098 0.000 0.931 421 K CB -0.373 32.166 32.500 0.066 0.000 0.714 421 K HN 0.851 nan 8.250 nan 0.000 0.440 422 E N -0.394 119.901 120.200 0.157 0.000 2.077 422 E HA -0.161 4.189 4.350 0.000 0.000 0.193 422 E C 1.585 178.409 176.600 0.374 0.000 0.989 422 E CA 1.750 58.299 56.400 0.248 0.000 0.800 422 E CB 0.044 29.884 29.700 0.233 0.000 0.746 422 E HN 0.307 nan 8.360 nan 0.000 0.452 423 T N 0.259 114.995 114.554 0.302 0.000 2.788 423 T HA -0.110 4.240 4.350 0.000 0.000 0.268 423 T C 1.865 176.824 174.700 0.432 0.000 1.044 423 T CA 1.147 63.462 62.100 0.358 0.000 1.139 423 T CB -0.067 68.973 68.868 0.287 0.000 0.867 423 T HN 0.028 nan 8.240 nan 0.000 0.454 424 V N 1.434 121.551 119.914 0.339 0.000 2.358 424 V HA -0.153 3.967 4.120 0.000 0.000 0.246 424 V C 2.431 178.662 176.094 0.229 0.000 1.047 424 V CA 1.603 64.091 62.300 0.313 0.000 1.035 424 V CB -0.569 31.376 31.823 0.203 0.000 0.658 424 V HN 0.540 nan 8.190 nan 0.000 0.452 425 E N -0.542 119.750 120.200 0.154 0.000 2.077 425 E HA -0.201 4.150 4.350 0.000 0.000 0.193 425 E C 2.062 178.626 176.600 -0.060 0.000 0.989 425 E CA 1.564 57.965 56.400 0.003 0.000 0.800 425 E CB -0.183 29.456 29.700 -0.101 0.000 0.746 425 E HN 0.597 nan 8.360 nan 0.000 0.452 426 F N -0.306 119.736 119.950 0.154 0.000 2.118 426 F HA -0.052 4.475 4.527 0.000 0.000 0.293 426 F C 2.368 178.349 175.800 0.301 0.000 1.102 426 F CA 1.372 59.468 58.000 0.160 0.000 1.247 426 F CB -0.534 38.560 39.000 0.157 0.000 1.017 426 F HN 0.096 nan 8.300 nan 0.000 0.475 427 H N -1.701 117.635 119.070 0.444 0.000 2.290 427 H HA -0.228 4.328 4.556 0.000 0.000 0.298 427 H C 2.492 178.036 175.328 0.361 0.000 1.087 427 H CA 1.864 58.147 56.048 0.390 0.000 1.291 427 H CB -0.101 29.990 29.762 0.548 0.000 1.369 427 H HN 0.216 nan 8.280 nan 0.000 0.492 428 H N -0.515 118.687 119.070 0.219 0.000 2.329 428 H HA -0.016 4.540 4.556 0.000 0.000 0.306 428 H C 2.284 177.559 175.328 -0.088 0.000 1.062 428 H CA 1.246 57.193 56.048 -0.168 0.000 1.364 428 H CB -0.283 29.056 29.762 -0.705 0.000 1.409 428 H HN 0.480 nan 8.280 nan 0.000 0.519 429 G N 0.310 109.099 108.800 -0.018 0.000 2.471 429 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 429 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 429 G C 1.571 176.374 174.900 -0.161 0.000 1.125 429 G CA 0.433 45.466 45.100 -0.113 0.000 0.775 429 G HN 0.384 nan 8.290 nan 0.000 0.548 430 K N -1.461 118.871 120.400 -0.113 0.000 2.410 430 K HA 0.193 4.513 4.320 0.000 0.000 0.204 430 K C 1.996 178.463 176.600 -0.222 0.000 1.268 430 K CA -0.219 55.968 56.287 -0.167 0.000 0.896 430 K CB -0.078 32.326 32.500 -0.160 0.000 1.401 430 K HN 0.143 nan 8.250 nan 0.000 0.479 431 H N 1.171 120.118 119.070 -0.205 0.000 2.326 431 H HA -0.074 4.482 4.556 0.000 0.000 0.301 431 H C 2.168 177.190 175.328 -0.509 0.000 1.081 431 H CA 1.336 57.126 56.048 -0.429 0.000 1.334 431 H CB 0.125 29.606 29.762 -0.468 0.000 1.385 431 H HN -0.009 nan 8.280 nan 0.000 0.504 432 L N 1.717 122.861 121.223 -0.131 0.000 2.056 432 L HA -0.108 4.232 4.340 0.000 0.000 0.207 432 L C 2.448 179.240 176.870 -0.130 0.000 1.078 432 L CA 1.608 56.393 54.840 -0.092 0.000 0.749 432 L CB -0.540 41.482 42.059 -0.061 0.000 0.901 432 L HN 0.014 nan 8.230 nan 0.000 0.433 433 K N -1.400 118.876 120.400 -0.207 0.000 2.063 433 K HA -0.189 4.132 4.320 0.000 0.000 0.208 433 K C 1.849 178.364 176.600 -0.143 0.000 1.048 433 K CA 1.972 58.155 56.287 -0.173 0.000 0.928 433 K CB -0.160 32.229 32.500 -0.185 0.000 0.713 433 K HN 0.384 nan 8.250 nan 0.000 0.442 434 T N 0.201 114.625 114.554 -0.217 0.000 2.777 434 T HA -0.117 4.233 4.350 0.000 0.000 0.266 434 T C 1.430 176.037 174.700 -0.156 0.000 1.040 434 T CA 1.250 63.215 62.100 -0.225 0.000 1.141 434 T CB -0.309 68.356 68.868 -0.339 0.000 0.868 434 T HN 0.231 nan 8.240 nan 0.000 0.444 435 Y N 1.106 121.348 120.300 -0.096 0.000 2.181 435 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 435 Y C 2.560 178.411 175.900 -0.081 0.000 1.146 435 Y CA -0.087 57.958 58.100 -0.092 0.000 1.164 435 Y CB -1.162 37.228 38.460 -0.116 0.000 0.982 435 Y HN 0.014 nan 8.280 nan 0.000 0.515 436 V N 0.106 120.073 119.914 0.087 0.000 2.295 436 V HA -0.272 3.848 4.120 0.000 0.000 0.246 436 V C 1.925 178.038 176.094 0.031 0.000 1.049 436 V CA 2.164 64.490 62.300 0.043 0.000 1.024 436 V CB -0.583 31.258 31.823 0.030 0.000 0.648 436 V HN 0.291 nan 8.190 nan 0.000 0.447 437 D N 0.161 120.565 120.400 0.007 0.000 2.117 437 D HA -0.135 4.506 4.640 0.000 0.000 0.197 437 D C 2.081 178.390 176.300 0.014 0.000 0.987 437 D CA 1.153 55.155 54.000 0.003 0.000 0.829 437 D CB -0.435 40.350 40.800 -0.025 0.000 0.961 437 D HN 0.355 nan 8.370 nan 0.000 0.460 438 N N 0.352 119.061 118.700 0.016 0.000 2.120 438 N HA -0.116 4.624 4.740 0.000 0.000 0.188 438 N C 1.812 177.340 175.510 0.030 0.000 1.024 438 N CA 0.307 53.373 53.050 0.028 0.000 0.852 438 N CB -0.516 37.999 38.487 0.048 0.000 1.003 438 N HN 0.148 nan 8.380 nan 0.000 0.424 439 L N 1.720 122.954 121.223 0.019 0.000 2.012 439 L HA -0.091 4.250 4.340 0.000 0.000 0.210 439 L C 1.583 178.468 176.870 0.026 0.000 1.073 439 L CA 1.717 56.545 54.840 -0.019 0.000 0.748 439 L CB -0.949 41.045 42.059 -0.108 0.000 0.891 439 L HN 0.090 nan 8.230 nan 0.000 0.431 440 N N -0.039 118.698 118.700 0.062 0.000 2.205 440 N HA -0.192 4.548 4.740 0.000 0.000 0.186 440 N C 1.748 177.304 175.510 0.076 0.000 1.015 440 N CA 1.469 54.582 53.050 0.105 0.000 0.862 440 N CB -0.130 38.415 38.487 0.095 0.000 0.986 440 N HN 0.503 nan 8.380 nan 0.000 0.429 441 K N 0.166 120.597 120.400 0.053 0.000 2.137 441 K HA 0.141 4.461 4.320 0.000 0.000 0.202 441 K C 1.952 178.583 176.600 0.053 0.000 1.052 441 K CA 0.362 56.676 56.287 0.046 0.000 0.961 441 K CB 0.077 32.596 32.500 0.033 0.000 0.741 441 K HN 0.107 nan 8.250 nan 0.000 0.452 442 L N 1.417 122.673 121.223 0.054 0.000 2.217 442 L HA -0.044 4.296 4.340 0.000 0.000 0.211 442 L C 2.315 179.238 176.870 0.089 0.000 1.107 442 L CA 0.709 55.587 54.840 0.063 0.000 0.783 442 L CB -0.445 41.646 42.059 0.054 0.000 0.919 442 L HN 0.248 nan 8.230 nan 0.000 0.442 443 I N -2.391 118.239 120.570 0.100 0.000 2.761 443 I HA -0.022 4.148 4.170 0.000 0.000 0.261 443 I C 1.175 177.368 176.117 0.126 0.000 1.198 443 I CA 0.160 61.549 61.300 0.149 0.000 1.482 443 I CB -0.149 37.958 38.000 0.178 0.000 1.100 443 I HN -0.090 nan 8.210 nan 0.000 0.445 444 I N 3.788 124.413 120.570 0.092 0.000 2.741 444 I HA 0.012 4.183 4.170 0.000 0.000 0.288 444 I C 1.422 177.575 176.117 0.060 0.000 1.192 444 I CA 1.374 62.715 61.300 0.069 0.000 1.426 444 I CB -0.065 37.967 38.000 0.053 0.000 1.367 444 I HN 0.596 nan 8.210 nan 0.000 0.563 445 G N 3.877 112.705 108.800 0.046 0.000 2.147 445 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 445 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 445 G C 0.157 175.075 174.900 0.030 0.000 1.005 445 G CA 0.356 45.475 45.100 0.032 0.000 0.713 445 G HN 0.941 nan 8.290 nan 0.000 0.515 446 T N -3.643 110.934 114.554 0.038 0.000 2.887 446 T HA 0.651 5.001 4.350 0.000 0.000 0.292 446 T C 1.168 175.822 174.700 -0.077 0.000 1.087 446 T CA 0.257 62.366 62.100 0.015 0.000 1.009 446 T CB 1.561 70.504 68.868 0.125 0.000 1.203 446 T HN 0.432 nan 8.240 nan 0.000 0.518 447 E N 0.101 120.144 120.200 -0.261 0.000 2.396 447 E HA -0.079 4.271 4.350 0.000 0.000 0.200 447 E C 0.429 176.740 176.600 -0.482 0.000 1.023 447 E CA 1.149 57.292 56.400 -0.427 0.000 0.857 447 E CB -0.633 28.695 29.700 -0.620 0.000 0.775 447 E HN 0.633 nan 8.360 nan 0.000 0.525 448 F N 1.128 121.103 119.950 0.041 0.000 2.727 448 F HA 0.198 4.725 4.527 0.000 0.000 0.302 448 F C 2.087 177.928 175.800 0.069 0.000 1.097 448 F CA -0.030 58.002 58.000 0.053 0.000 1.330 448 F CB 0.028 39.059 39.000 0.053 0.000 1.084 448 F HN 0.012 nan 8.300 nan 0.000 0.578 449 E N 1.375 121.675 120.200 0.166 0.000 2.130 449 E HA -0.268 4.082 4.350 0.000 0.000 0.196 449 E C 0.731 177.401 176.600 0.116 0.000 0.998 449 E CA 1.992 58.471 56.400 0.133 0.000 0.806 449 E CB -0.232 29.512 29.700 0.074 0.000 0.738 449 E HN 0.501 nan 8.360 nan 0.000 0.459 450 N N -0.567 118.186 118.700 0.088 0.000 2.214 450 N HA 0.230 4.970 4.740 0.000 0.000 0.214 450 N C -0.826 174.733 175.510 0.082 0.000 1.132 450 N CA -0.083 53.004 53.050 0.062 0.000 0.856 450 N CB 1.338 39.842 38.487 0.029 0.000 1.020 450 N HN 0.094 nan 8.380 nan 0.000 0.509 451 A N 1.048 123.958 122.820 0.150 0.000 2.302 451 A HA 0.321 4.641 4.320 0.000 0.000 0.285 451 A C -0.215 177.479 177.584 0.182 0.000 1.105 451 A CA -0.724 51.414 52.037 0.169 0.000 0.816 451 A CB 0.297 19.456 19.000 0.266 0.000 1.067 451 A HN 0.343 nan 8.150 nan 0.000 0.489 452 D N 0.654 121.137 120.400 0.139 0.000 2.360 452 D HA 0.199 4.839 4.640 0.000 0.000 0.242 452 D C 0.899 177.316 176.300 0.195 0.000 1.184 452 D CA -0.671 53.414 54.000 0.142 0.000 0.930 452 D CB 0.407 41.255 40.800 0.080 0.000 1.161 452 D HN 0.236 nan 8.370 nan 0.000 0.447 453 L N 0.937 122.303 121.223 0.239 0.000 2.043 453 L HA -0.215 4.125 4.340 0.000 0.000 0.212 453 L C 1.641 178.521 176.870 0.017 0.000 1.075 453 L CA 1.887 56.793 54.840 0.111 0.000 0.752 453 L CB -0.923 41.191 42.059 0.091 0.000 0.891 453 L HN 0.538 nan 8.230 nan 0.000 0.432 454 N N -1.303 117.413 118.700 0.027 0.000 2.104 454 N HA -0.182 4.558 4.740 0.000 0.000 0.190 454 N C 1.560 177.080 175.510 0.017 0.000 1.024 454 N CA 2.004 55.053 53.050 -0.000 0.000 0.853 454 N CB -0.011 38.477 38.487 0.001 0.000 1.008 454 N HN 0.476 nan 8.380 nan 0.000 0.424 455 T N 1.790 116.378 114.554 0.056 0.000 2.746 455 T HA -0.044 4.306 4.350 0.000 0.000 0.267 455 T C 2.077 176.835 174.700 0.096 0.000 1.039 455 T CA 0.755 62.911 62.100 0.095 0.000 1.142 455 T CB -0.101 68.850 68.868 0.139 0.000 0.866 455 T HN 0.229 nan 8.240 nan 0.000 0.444 456 I N 0.890 121.481 120.570 0.035 0.000 2.226 456 I HA -0.138 4.032 4.170 0.000 0.000 0.245 456 I C 2.453 178.468 176.117 -0.169 0.000 1.100 456 I CA 0.949 62.132 61.300 -0.195 0.000 1.374 456 I CB -0.558 37.301 38.000 -0.235 0.000 1.057 456 I HN 0.092 nan 8.210 nan 0.000 0.413 457 V N 0.298 120.171 119.914 -0.068 0.000 2.427 457 V HA -0.231 3.889 4.120 0.000 0.000 0.248 457 V C 2.533 178.684 176.094 0.095 0.000 1.051 457 V CA 1.516 63.838 62.300 0.037 0.000 1.048 457 V CB -0.649 31.149 31.823 -0.041 0.000 0.666 457 V HN 0.437 nan 8.190 nan 0.000 0.456 458 Q N 0.837 120.655 119.800 0.031 0.000 2.084 458 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 458 Q C 2.144 178.161 176.000 0.029 0.000 0.978 458 Q CA 2.127 57.947 55.803 0.028 0.000 0.844 458 Q CB -0.109 28.648 28.738 0.032 0.000 0.898 458 Q HN 0.864 nan 8.270 nan 0.000 0.426 459 K N -0.984 119.452 120.400 0.060 0.000 2.438 459 K HA 0.178 4.498 4.320 0.000 0.000 0.206 459 K C 0.676 177.330 176.600 0.090 0.000 1.081 459 K CA 0.052 56.400 56.287 0.102 0.000 1.053 459 K CB 0.456 33.082 32.500 0.209 0.000 0.908 459 K HN -0.009 nan 8.250 nan 0.000 0.556 460 S N 0.165 115.753 115.700 -0.187 0.000 2.608 460 S HA 0.196 4.666 4.470 0.000 0.000 0.261 460 S C -0.072 174.476 174.600 -0.086 0.000 1.314 460 S CA -0.520 57.445 58.200 -0.392 0.000 0.992 460 S CB 1.062 63.736 63.200 -0.876 0.000 0.935 460 S HN 0.415 nan 8.310 nan 0.000 0.564 461 E N -0.839 119.360 120.200 -0.001 0.000 2.459 461 E HA 0.532 4.882 4.350 0.000 0.000 0.275 461 E C 0.568 177.237 176.600 0.114 0.000 0.987 461 E CA -0.379 56.038 56.400 0.029 0.000 0.828 461 E CB 1.114 30.825 29.700 0.017 0.000 1.428 461 E HN 1.182 nan 8.360 nan 0.000 0.457 462 G N 0.173 109.042 108.800 0.116 0.000 2.596 462 G HA2 -0.382 3.578 3.960 0.000 0.000 0.295 462 G HA3 -0.382 3.578 3.960 0.000 0.000 0.295 462 G C 0.840 175.831 174.900 0.151 0.000 1.240 462 G CA 0.451 45.627 45.100 0.126 0.000 0.985 462 G HN 0.896 nan 8.290 nan 0.000 0.555 463 G N -0.584 108.283 108.800 0.110 0.000 2.443 463 G HA2 0.116 4.076 3.960 0.000 0.000 0.219 463 G HA3 0.116 4.076 3.960 0.000 0.000 0.219 463 G C 1.884 176.819 174.900 0.058 0.000 1.131 463 G CA 1.448 46.604 45.100 0.093 0.000 0.775 463 G HN 0.722 nan 8.290 nan 0.000 0.547 464 I N -0.457 120.142 120.570 0.049 0.000 2.252 464 I HA -0.072 4.098 4.170 0.000 0.000 0.245 464 I C 2.339 178.413 176.117 -0.071 0.000 1.102 464 I CA 0.827 62.114 61.300 -0.020 0.000 1.385 464 I CB -0.180 37.793 38.000 -0.045 0.000 1.064 464 I HN 0.199 nan 8.210 nan 0.000 0.414 465 F N 2.032 121.904 119.950 -0.130 0.000 2.146 465 F HA -0.185 4.342 4.527 0.000 0.000 0.298 465 F C 2.278 178.025 175.800 -0.088 0.000 1.096 465 F CA 1.494 59.410 58.000 -0.139 0.000 1.275 465 F CB -0.442 38.496 39.000 -0.104 0.000 1.008 465 F HN 0.049 nan 8.300 nan 0.000 0.480 466 N N 1.019 119.651 118.700 -0.114 0.000 2.069 466 N HA -0.219 4.521 4.740 0.000 0.000 0.191 466 N C 1.485 176.820 175.510 -0.293 0.000 1.031 466 N CA 1.724 54.681 53.050 -0.155 0.000 0.852 466 N CB -0.775 37.762 38.487 0.083 0.000 1.018 466 N HN 0.455 nan 8.380 nan 0.000 0.423 467 N N 0.487 119.076 118.700 -0.186 0.000 2.300 467 N HA 0.027 4.767 4.740 0.000 0.000 0.179 467 N C 1.563 176.894 175.510 -0.298 0.000 1.016 467 N CA 0.745 53.691 53.050 -0.173 0.000 0.876 467 N CB 0.031 38.523 38.487 0.008 0.000 0.979 467 N HN 0.207 nan 8.380 nan 0.000 0.432 468 A N 1.145 123.753 122.820 -0.353 0.000 1.897 468 A HA 0.073 4.394 4.320 0.000 0.000 0.215 468 A C 2.375 179.689 177.584 -0.450 0.000 1.181 468 A CA 1.650 53.462 52.037 -0.374 0.000 0.620 468 A CB -1.081 17.711 19.000 -0.348 0.000 0.821 468 A HN 0.313 nan 8.150 nan 0.000 0.443 469 G N -1.081 107.293 108.800 -0.711 0.000 2.418 469 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 469 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 469 G C 1.574 176.162 174.900 -0.521 0.000 1.158 469 G CA 0.968 45.633 45.100 -0.725 0.000 0.771 469 G HN 0.429 nan 8.290 nan 0.000 0.545 470 Q N 0.175 119.646 119.800 -0.549 0.000 2.119 470 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 470 Q C 2.824 178.700 176.000 -0.206 0.000 0.972 470 Q CA 1.555 57.059 55.803 -0.499 0.000 0.847 470 Q CB -0.778 27.187 28.738 -1.288 0.000 0.903 470 Q HN 0.440 nan 8.270 nan 0.000 0.433 471 T N 1.925 116.339 114.554 -0.233 0.000 2.674 471 T HA -0.138 4.212 4.350 0.000 0.000 0.265 471 T C 1.895 176.579 174.700 -0.027 0.000 1.039 471 T CA 1.124 63.193 62.100 -0.051 0.000 1.150 471 T CB -0.347 68.474 68.868 -0.079 0.000 0.864 471 T HN 0.140 nan 8.240 nan 0.000 0.427 472 L N 1.968 123.111 121.223 -0.134 0.000 2.017 472 L HA -0.052 4.288 4.340 0.000 0.000 0.208 472 L C 2.042 178.826 176.870 -0.143 0.000 1.073 472 L CA 1.690 56.456 54.840 -0.123 0.000 0.745 472 L CB -0.911 41.039 42.059 -0.181 0.000 0.894 472 L HN 0.095 nan 8.230 nan 0.000 0.432 473 N N -0.427 118.089 118.700 -0.307 0.000 2.036 473 N HA -0.241 4.499 4.740 0.000 0.000 0.195 473 N C 1.865 177.158 175.510 -0.361 0.000 1.037 473 N CA 2.050 54.772 53.050 -0.547 0.000 0.855 473 N CB -0.482 37.184 38.487 -1.368 0.000 1.033 473 N HN 0.576 nan 8.380 nan 0.000 0.423 474 H N 0.274 119.285 119.070 -0.097 0.000 2.423 474 H HA 0.082 4.639 4.556 0.000 0.000 0.297 474 H C 1.629 177.130 175.328 0.288 0.000 1.075 474 H CA 0.927 57.069 56.048 0.157 0.000 1.342 474 H CB 0.017 29.952 29.762 0.288 0.000 1.395 474 H HN 0.215 nan 8.280 nan 0.000 0.530 475 N N 0.201 119.080 118.700 0.298 0.000 2.142 475 N HA -0.098 4.642 4.740 0.000 0.000 0.186 475 N C 1.786 177.429 175.510 0.222 0.000 1.023 475 N CA 0.786 53.999 53.050 0.270 0.000 0.852 475 N CB -0.266 38.316 38.487 0.157 0.000 0.998 475 N HN 0.307 nan 8.380 nan 0.000 0.424 476 L N -0.635 120.689 121.223 0.169 0.000 2.056 476 L HA -0.154 4.186 4.340 0.000 0.000 0.207 476 L C 2.249 179.209 176.870 0.150 0.000 1.078 476 L CA 0.972 55.918 54.840 0.175 0.000 0.749 476 L CB -0.477 41.748 42.059 0.277 0.000 0.901 476 L HN 0.147 nan 8.230 nan 0.000 0.433 477 Y N 0.215 120.513 120.300 -0.003 0.000 2.089 477 Y HA -0.289 4.262 4.550 0.000 0.000 0.282 477 Y C 2.283 178.073 175.900 -0.184 0.000 1.139 477 Y CA 1.637 59.648 58.100 -0.150 0.000 1.123 477 Y CB -0.396 38.019 38.460 -0.075 0.000 0.980 477 Y HN -0.029 nan 8.280 nan 0.000 0.493 478 F N 0.164 120.288 119.950 0.289 0.000 2.293 478 F HA -0.140 4.387 4.527 0.000 0.000 0.300 478 F C 2.641 178.551 175.800 0.183 0.000 1.086 478 F CA 1.689 59.844 58.000 0.258 0.000 1.375 478 F CB -1.234 37.950 39.000 0.306 0.000 1.045 478 F HN 0.218 nan 8.300 nan 0.000 0.516 479 T N -2.161 112.530 114.554 0.229 0.000 3.088 479 T HA -0.106 4.244 4.350 0.000 0.000 0.259 479 T C 1.539 176.258 174.700 0.031 0.000 1.122 479 T CA 0.623 62.807 62.100 0.141 0.000 1.095 479 T CB -0.447 68.482 68.868 0.102 0.000 0.930 479 T HN 0.544 nan 8.240 nan 0.000 0.508 480 Q N -0.224 119.465 119.800 -0.185 0.000 2.425 480 Q HA 0.217 4.557 4.340 0.000 0.000 0.204 480 Q C -0.552 175.214 176.000 -0.390 0.000 0.933 480 Q CA -0.101 55.492 55.803 -0.350 0.000 0.939 480 Q CB -0.163 28.256 28.738 -0.532 0.000 1.044 480 Q HN 0.497 nan 8.270 nan 0.000 0.513 481 F N 1.189 121.119 119.950 -0.033 0.000 2.458 481 F HA 0.645 5.172 4.527 0.000 0.000 0.330 481 F C 0.364 176.090 175.800 -0.123 0.000 1.082 481 F CA -0.950 56.970 58.000 -0.134 0.000 0.995 481 F CB 1.387 40.232 39.000 -0.257 0.000 1.170 481 F HN -0.136 nan 8.300 nan 0.000 0.478 482 R N 1.378 121.909 120.500 0.052 0.000 2.629 482 R HA 0.411 4.751 4.340 0.000 0.000 0.266 482 R C -3.060 173.206 176.300 -0.057 0.000 1.051 482 R CA -1.846 54.238 56.100 -0.028 0.000 0.895 482 R CB 2.153 32.489 30.300 0.060 0.000 1.246 482 R HN 0.299 nan 8.270 nan 0.000 0.459 483 P HA 0.151 nan 4.420 nan 0.000 0.278 483 P C 0.399 177.698 177.300 -0.000 0.000 1.266 483 P CA 0.146 63.214 63.100 -0.053 0.000 0.807 483 P CB 0.647 32.313 31.700 -0.057 0.000 1.094 484 G N -0.336 108.472 108.800 0.012 0.000 2.187 484 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 484 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 484 G C 0.512 175.443 174.900 0.053 0.000 1.000 484 G CA 0.560 45.679 45.100 0.032 0.000 0.718 484 G HN 0.536 nan 8.290 nan 0.000 0.519 485 K N -0.545 119.893 120.400 0.063 0.000 3.705 485 K HA 0.777 5.097 4.320 0.000 0.000 0.259 485 K C 1.502 178.190 176.600 0.146 0.000 0.995 485 K CA 0.524 56.871 56.287 0.100 0.000 1.722 485 K CB -0.437 32.118 32.500 0.091 0.000 3.149 485 K HN 1.398 nan 8.250 nan 0.000 0.897 486 G N -0.232 108.694 108.800 0.209 0.000 2.512 486 G HA2 0.129 4.090 3.960 0.000 0.000 0.240 486 G HA3 0.129 4.090 3.960 0.000 0.000 0.240 486 G C 0.365 175.498 174.900 0.388 0.000 1.246 486 G CA 0.138 45.432 45.100 0.324 0.000 0.919 486 G HN 1.187 nan 8.290 nan 0.000 0.577 487 G N -1.534 107.465 108.800 0.332 0.000 2.681 487 G HA2 0.442 4.402 3.960 0.000 0.000 0.220 487 G HA3 0.442 4.402 3.960 0.000 0.000 0.220 487 G C 0.357 175.279 174.900 0.038 0.000 1.353 487 G CA 1.229 46.441 45.100 0.186 0.000 0.872 487 G HN 2.737 nan 8.290 nan 0.000 0.557 488 A N 0.723 123.341 122.820 -0.337 0.000 2.311 488 A HA 0.947 5.267 4.320 0.000 0.000 0.334 488 A C -1.745 175.162 177.584 -1.128 0.000 1.139 488 A CA -0.650 50.722 52.037 -1.108 0.000 0.830 488 A CB 1.290 19.771 19.000 -0.864 0.000 1.234 488 A HN 0.902 nan 8.150 nan 0.000 0.483 489 P HA 0.381 nan 4.420 nan 0.000 0.274 489 P C -0.891 176.070 177.300 -0.565 0.000 1.237 489 P CA -0.118 62.339 63.100 -1.072 0.000 0.793 489 P CB 0.865 31.757 31.700 -1.347 0.000 0.977 490 K N -0.556 119.664 120.400 -0.299 0.000 2.047 490 K HA 0.697 5.017 4.320 0.000 0.000 0.244 490 K C 0.579 177.112 176.600 -0.112 0.000 1.048 490 K CA -0.810 55.364 56.287 -0.187 0.000 0.871 490 K CB -0.257 32.172 32.500 -0.117 0.000 1.445 490 K HN 0.572 nan 8.250 nan 0.000 0.514 491 G N 0.958 109.721 108.800 -0.062 0.000 2.578 491 G HA2 -0.401 3.559 3.960 0.000 0.000 0.284 491 G HA3 -0.401 3.559 3.960 0.000 0.000 0.284 491 G C 0.682 175.578 174.900 -0.005 0.000 1.283 491 G CA 1.005 46.096 45.100 -0.016 0.000 0.944 491 G HN 0.749 nan 8.290 nan 0.000 0.558 492 K N -0.577 119.858 120.400 0.059 0.000 2.103 492 K HA 0.024 4.344 4.320 0.000 0.000 0.207 492 K C 2.562 179.218 176.600 0.093 0.000 1.048 492 K CA 2.412 58.769 56.287 0.117 0.000 0.930 492 K CB -0.467 32.158 32.500 0.208 0.000 0.716 492 K HN 0.603 nan 8.250 nan 0.000 0.444 493 L N 0.401 121.628 121.223 0.007 0.000 2.017 493 L HA 0.034 4.374 4.340 0.000 0.000 0.208 493 L C 2.167 178.864 176.870 -0.287 0.000 1.073 493 L CA 2.433 57.071 54.840 -0.338 0.000 0.745 493 L CB -1.268 40.596 42.059 -0.325 0.000 0.894 493 L HN 0.335 nan 8.230 nan 0.000 0.432 494 G N -1.373 107.280 108.800 -0.245 0.000 2.422 494 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 494 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 494 G C 1.528 176.325 174.900 -0.173 0.000 1.146 494 G CA 0.779 45.708 45.100 -0.284 0.000 0.769 494 G HN 0.535 nan 8.290 nan 0.000 0.547 495 E N 0.339 120.476 120.200 -0.104 0.000 2.072 495 E HA -0.027 4.323 4.350 0.000 0.000 0.191 495 E C 2.839 179.414 176.600 -0.042 0.000 0.985 495 E CA 0.826 57.193 56.400 -0.055 0.000 0.801 495 E CB -0.185 29.503 29.700 -0.020 0.000 0.750 495 E HN 0.339 nan 8.360 nan 0.000 0.452 496 A N 1.031 123.826 122.820 -0.043 0.000 1.933 496 A HA -0.162 4.158 4.320 0.000 0.000 0.218 496 A C 2.125 179.685 177.584 -0.040 0.000 1.175 496 A CA 1.142 53.162 52.037 -0.028 0.000 0.628 496 A CB -0.558 18.436 19.000 -0.010 0.000 0.814 496 A HN 0.301 nan 8.150 nan 0.000 0.444 497 I N -0.346 120.179 120.570 -0.076 0.000 2.252 497 I HA -0.217 3.954 4.170 0.000 0.000 0.245 497 I C 1.865 178.061 176.117 0.133 0.000 1.102 497 I CA 1.349 62.671 61.300 0.037 0.000 1.385 497 I CB -0.394 37.473 38.000 -0.222 0.000 1.064 497 I HN 0.228 nan 8.210 nan 0.000 0.414 498 D N 1.036 121.453 120.400 0.027 0.000 2.117 498 D HA -0.172 4.468 4.640 0.000 0.000 0.197 498 D C 2.201 178.522 176.300 0.034 0.000 0.987 498 D CA 1.314 55.339 54.000 0.041 0.000 0.829 498 D CB -0.073 40.725 40.800 -0.003 0.000 0.961 498 D HN 0.244 nan 8.370 nan 0.000 0.460 499 K N -0.118 120.281 120.400 -0.002 0.000 2.057 499 K HA -0.145 4.175 4.320 0.000 0.000 0.206 499 K C 2.124 178.679 176.600 -0.076 0.000 1.050 499 K CA 0.910 57.181 56.287 -0.028 0.000 0.935 499 K CB 0.020 32.501 32.500 -0.031 0.000 0.715 499 K HN -0.036 nan 8.250 nan 0.000 0.439 500 Q N -0.069 119.640 119.800 -0.151 0.000 2.049 500 Q HA -0.060 4.281 4.340 0.000 0.000 0.198 500 Q C 1.072 176.771 176.000 -0.501 0.000 0.971 500 Q CA 1.692 57.240 55.803 -0.426 0.000 0.833 500 Q CB 0.134 28.429 28.738 -0.738 0.000 0.896 500 Q HN 0.261 nan 8.270 nan 0.000 0.434 501 F N -1.822 118.155 119.950 0.045 0.000 2.678 501 F HA 0.461 4.988 4.527 0.000 0.000 0.305 501 F C 1.495 177.328 175.800 0.055 0.000 1.090 501 F CA 0.287 58.336 58.000 0.082 0.000 1.272 501 F CB 0.932 40.036 39.000 0.174 0.000 1.060 501 F HN 0.253 nan 8.300 nan 0.000 0.576 502 G N 0.569 109.466 108.800 0.161 0.000 2.420 502 G HA2 -0.222 3.738 3.960 0.000 0.000 0.221 502 G HA3 -0.222 3.738 3.960 0.000 0.000 0.221 502 G C 0.292 175.248 174.900 0.093 0.000 1.117 502 G CA 0.128 45.288 45.100 0.101 0.000 0.657 502 G HN 0.829 nan 8.290 nan 0.000 0.512 503 S N -1.617 114.161 115.700 0.130 0.000 2.611 503 S HA 0.564 5.034 4.470 0.000 0.000 0.270 503 S C 0.202 174.885 174.600 0.138 0.000 1.131 503 S CA 0.405 58.664 58.200 0.099 0.000 0.826 503 S CB 0.712 63.945 63.200 0.055 0.000 1.095 503 S HN 1.367 nan 8.310 nan 0.000 0.461 504 F N 1.789 121.701 119.950 -0.064 0.000 2.134 504 F HA 0.062 4.589 4.527 0.000 0.000 0.299 504 F C 2.263 177.995 175.800 -0.113 0.000 1.097 504 F CA 2.098 60.033 58.000 -0.108 0.000 1.264 504 F CB -0.423 38.454 39.000 -0.205 0.000 1.001 504 F HN 0.743 nan 8.300 nan 0.000 0.479 505 E N 0.324 120.392 120.200 -0.221 0.000 2.110 505 E HA -0.237 4.113 4.350 0.000 0.000 0.193 505 E C 2.138 178.566 176.600 -0.287 0.000 0.988 505 E CA 1.260 57.447 56.400 -0.355 0.000 0.804 505 E CB -0.355 29.238 29.700 -0.179 0.000 0.745 505 E HN 0.307 nan 8.360 nan 0.000 0.458 506 K N 0.782 121.110 120.400 -0.120 0.000 2.057 506 K HA -0.131 4.189 4.320 0.000 0.000 0.206 506 K C 1.926 178.476 176.600 -0.083 0.000 1.050 506 K CA 0.767 57.022 56.287 -0.055 0.000 0.935 506 K CB -0.571 31.961 32.500 0.053 0.000 0.715 506 K HN 0.062 nan 8.250 nan 0.000 0.439 507 F N 1.547 121.349 119.950 -0.247 0.000 2.095 507 F HA -0.147 4.380 4.527 0.000 0.000 0.298 507 F C 1.545 177.074 175.800 -0.452 0.000 1.104 507 F CA 1.783 59.499 58.000 -0.473 0.000 1.232 507 F CB -0.236 38.391 39.000 -0.621 0.000 0.987 507 F HN -0.041 nan 8.300 nan 0.000 0.475 508 K N 0.110 119.916 120.400 -0.990 0.000 2.063 508 K HA -0.233 4.087 4.320 0.000 0.000 0.208 508 K C 2.242 178.527 176.600 -0.524 0.000 1.048 508 K CA 1.592 57.179 56.287 -1.166 0.000 0.928 508 K CB -0.503 31.083 32.500 -1.522 0.000 0.713 508 K HN 0.406 nan 8.250 nan 0.000 0.442 509 E N 1.551 121.527 120.200 -0.373 0.000 2.110 509 E HA -0.230 4.120 4.350 0.000 0.000 0.193 509 E C 1.558 178.090 176.600 -0.113 0.000 0.988 509 E CA 1.398 57.690 56.400 -0.180 0.000 0.804 509 E CB 0.145 29.766 29.700 -0.132 0.000 0.745 509 E HN 0.354 nan 8.360 nan 0.000 0.458 510 E N -0.576 119.544 120.200 -0.134 0.000 2.106 510 E HA -0.150 4.201 4.350 0.000 0.000 0.192 510 E C 1.984 178.558 176.600 -0.044 0.000 0.984 510 E CA 0.748 57.121 56.400 -0.044 0.000 0.806 510 E CB -0.252 29.474 29.700 0.043 0.000 0.750 510 E HN 0.222 nan 8.360 nan 0.000 0.458 511 F N 2.549 122.287 119.950 -0.354 0.000 2.113 511 F HA -0.159 4.369 4.527 0.000 0.000 0.297 511 F C 1.987 177.750 175.800 -0.062 0.000 1.103 511 F CA 1.274 59.110 58.000 -0.273 0.000 1.248 511 F CB -0.124 38.581 39.000 -0.491 0.000 0.999 511 F HN -0.070 nan 8.300 nan 0.000 0.475 512 N N -0.427 118.368 118.700 0.160 0.000 2.104 512 N HA -0.154 4.586 4.740 0.000 0.000 0.190 512 N C 1.830 177.339 175.510 -0.002 0.000 1.024 512 N CA 2.006 55.133 53.050 0.129 0.000 0.853 512 N CB -1.033 37.543 38.487 0.147 0.000 1.008 512 N HN 0.251 nan 8.380 nan 0.000 0.424 513 T N 1.035 115.577 114.554 -0.020 0.000 2.746 513 T HA -0.044 4.306 4.350 0.000 0.000 0.267 513 T C 1.965 176.636 174.700 -0.048 0.000 1.039 513 T CA 1.307 63.391 62.100 -0.028 0.000 1.142 513 T CB -0.312 68.548 68.868 -0.014 0.000 0.866 513 T HN 0.351 nan 8.240 nan 0.000 0.444 514 A N 1.290 124.059 122.820 -0.084 0.000 1.902 514 A HA 0.100 4.420 4.320 0.000 0.000 0.217 514 A C 2.604 180.109 177.584 -0.132 0.000 1.181 514 A CA 1.867 53.838 52.037 -0.109 0.000 0.623 514 A CB -1.275 17.617 19.000 -0.179 0.000 0.818 514 A HN 0.515 nan 8.150 nan 0.000 0.443 515 G N -0.744 107.948 108.800 -0.179 0.000 2.403 515 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 515 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 515 G C 1.730 176.574 174.900 -0.094 0.000 1.154 515 G CA 1.917 46.929 45.100 -0.147 0.000 0.784 515 G HN 0.702 nan 8.290 nan 0.000 0.538 516 T N -1.019 113.491 114.554 -0.074 0.000 2.951 516 T HA -0.101 4.249 4.350 0.000 0.000 0.268 516 T C 2.301 176.989 174.700 -0.020 0.000 1.073 516 T CA 2.038 64.104 62.100 -0.058 0.000 1.134 516 T CB -0.529 68.309 68.868 -0.050 0.000 0.884 516 T HN 0.341 nan 8.240 nan 0.000 0.479 517 T N -0.581 113.967 114.554 -0.010 0.000 3.081 517 T HA 0.312 4.662 4.350 0.000 0.000 0.250 517 T C 0.709 175.441 174.700 0.054 0.000 1.100 517 T CA -0.475 61.641 62.100 0.027 0.000 1.038 517 T CB -0.615 68.263 68.868 0.016 0.000 0.962 517 T HN 0.438 nan 8.240 nan 0.000 0.516 518 L N 2.353 123.586 121.223 0.017 0.000 2.530 518 L HA 0.373 4.713 4.340 0.000 0.000 0.273 518 L C -0.491 176.408 176.870 0.049 0.000 1.141 518 L CA -0.876 53.980 54.840 0.028 0.000 0.905 518 L CB 0.037 42.083 42.059 -0.023 0.000 1.202 518 L HN 0.217 nan 8.230 nan 0.000 0.473 519 F N 6.030 125.947 119.950 -0.055 0.000 2.467 519 F HA 0.537 5.064 4.527 0.000 0.000 0.362 519 F C 0.932 176.673 175.800 -0.098 0.000 1.090 519 F CA 1.094 59.055 58.000 -0.064 0.000 1.202 519 F CB 0.443 39.415 39.000 -0.048 0.000 1.113 519 F HN 0.760 nan 8.300 nan 0.000 0.541 520 G N 3.340 111.724 108.800 -0.693 0.000 2.499 520 G HA2 -0.169 3.791 3.960 0.000 0.000 0.232 520 G HA3 -0.169 3.791 3.960 0.000 0.000 0.232 520 G C -0.747 173.867 174.900 -0.477 0.000 1.251 520 G CA -0.450 44.303 45.100 -0.577 0.000 0.917 520 G HN 0.810 nan 8.290 nan 0.000 0.580 521 S N 0.382 115.722 115.700 -0.599 0.000 2.586 521 S HA 0.809 5.280 4.470 0.000 0.000 0.274 521 S C 0.727 174.928 174.600 -0.664 0.000 1.281 521 S CA 0.883 58.507 58.200 -0.960 0.000 1.035 521 S CB 1.178 63.253 63.200 -1.876 0.000 0.962 521 S HN 2.274 nan 8.310 nan 0.000 0.512 522 G N 0.432 108.912 108.800 -0.535 0.000 2.323 522 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 522 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 522 G C -2.638 172.256 174.900 -0.009 0.000 1.278 522 G CA -0.916 44.183 45.100 -0.002 0.000 0.860 522 G HN 0.556 nan 8.290 nan 0.000 0.504 523 W N -1.045 120.322 121.300 0.112 0.000 3.032 523 W HA 0.629 5.289 4.660 0.000 0.000 0.335 523 W C -0.552 175.934 176.519 -0.054 0.000 1.154 523 W CA -0.766 56.590 57.345 0.018 0.000 1.204 523 W CB 2.292 31.823 29.460 0.119 0.000 1.416 523 W HN 0.511 nan 8.180 nan 0.000 0.521 524 V N 3.166 123.057 119.914 -0.038 0.000 2.384 524 V HA 0.609 4.729 4.120 0.000 0.000 0.287 524 V C -1.752 174.190 176.094 -0.254 0.000 1.020 524 V CA -0.727 61.441 62.300 -0.219 0.000 0.850 524 V CB 0.501 31.967 31.823 -0.595 0.000 0.987 524 V HN 0.625 nan 8.190 nan 0.000 0.436 525 W N 5.805 127.188 121.300 0.139 0.000 2.587 525 W HA 0.622 5.282 4.660 0.000 0.000 0.324 525 W C -0.545 176.236 176.519 0.437 0.000 1.040 525 W CA -0.780 56.743 57.345 0.297 0.000 1.222 525 W CB 2.104 31.681 29.460 0.195 0.000 1.381 525 W HN 0.541 nan 8.180 nan 0.000 0.483 526 L N 4.187 125.861 121.223 0.752 0.000 2.276 526 L HA 0.808 5.148 4.340 0.000 0.000 0.286 526 L C -0.274 176.877 176.870 0.468 0.000 1.061 526 L CA -0.178 55.009 54.840 0.578 0.000 0.807 526 L CB 0.238 42.481 42.059 0.307 0.000 1.177 526 L HN 0.428 nan 8.230 nan 0.000 0.429 527 A N 3.452 126.496 122.820 0.373 0.000 2.454 527 A HA 0.878 5.198 4.320 0.000 0.000 0.302 527 A C -0.807 176.914 177.584 0.228 0.000 1.079 527 A CA -0.102 52.093 52.037 0.263 0.000 0.731 527 A CB 1.624 20.745 19.000 0.201 0.000 1.299 527 A HN 0.886 nan 8.150 nan 0.000 0.413 528 S N 0.531 116.353 115.700 0.203 0.000 2.536 528 S HA 0.747 5.217 4.470 0.000 0.000 0.298 528 S C -0.699 173.978 174.600 0.129 0.000 1.083 528 S CA -0.370 57.961 58.200 0.218 0.000 0.995 528 S CB 1.627 65.047 63.200 0.366 0.000 1.058 528 S HN 0.890 nan 8.310 nan 0.000 0.488 529 D N 1.377 121.839 120.400 0.104 0.000 2.567 529 D HA 0.611 5.251 4.640 0.000 0.000 0.275 529 D C 1.631 177.946 176.300 0.025 0.000 1.195 529 D CA -0.271 53.762 54.000 0.055 0.000 1.087 529 D CB -0.099 40.730 40.800 0.049 0.000 1.165 529 D HN 0.616 nan 8.370 nan 0.000 0.609 530 A N 0.057 122.883 122.820 0.010 0.000 1.896 530 A HA -0.263 4.057 4.320 0.000 0.000 0.220 530 A C 1.485 179.056 177.584 -0.021 0.000 1.206 530 A CA 2.498 54.531 52.037 -0.007 0.000 0.647 530 A CB -1.165 17.833 19.000 -0.003 0.000 0.828 530 A HN 0.753 nan 8.150 nan 0.000 0.455 531 N N -1.185 117.508 118.700 -0.011 0.000 2.380 531 N HA 0.297 5.037 4.740 0.000 0.000 0.255 531 N C 0.727 176.226 175.510 -0.018 0.000 1.158 531 N CA 0.830 53.867 53.050 -0.022 0.000 0.878 531 N CB -0.169 38.311 38.487 -0.011 0.000 1.138 531 N HN 0.960 nan 8.380 nan 0.000 0.509 532 G N 0.873 109.660 108.800 -0.022 0.000 2.155 532 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 532 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 532 G C -0.081 174.934 174.900 0.191 0.000 0.983 532 G CA 0.502 45.618 45.100 0.028 0.000 0.676 532 G HN 0.697 nan 8.290 nan 0.000 0.528 533 K N 0.448 120.919 120.400 0.118 0.000 2.368 533 K HA 0.537 4.857 4.320 0.000 0.000 0.282 533 K C 0.699 177.384 176.600 0.141 0.000 1.035 533 K CA -0.614 55.736 56.287 0.104 0.000 0.973 533 K CB 0.182 32.716 32.500 0.056 0.000 0.957 533 K HN 0.248 nan 8.250 nan 0.000 0.474 534 L N 3.277 124.573 121.223 0.121 0.000 2.357 534 L HA 0.353 4.693 4.340 0.000 0.000 0.273 534 L C -0.047 176.937 176.870 0.189 0.000 1.080 534 L CA -0.497 54.445 54.840 0.170 0.000 0.803 534 L CB 1.589 43.756 42.059 0.179 0.000 1.174 534 L HN 0.861 nan 8.230 nan 0.000 0.443 535 S N 1.743 117.618 115.700 0.291 0.000 2.550 535 S HA 0.641 5.111 4.470 0.000 0.000 0.270 535 S C -0.949 173.909 174.600 0.430 0.000 1.145 535 S CA -0.874 57.518 58.200 0.320 0.000 0.852 535 S CB 1.578 64.905 63.200 0.211 0.000 1.119 535 S HN 0.426 nan 8.310 nan 0.000 0.465 536 I N 2.122 122.957 120.570 0.441 0.000 2.307 536 I HA 0.361 4.531 4.170 0.000 0.000 0.289 536 I C -0.381 175.908 176.117 0.285 0.000 1.021 536 I CA -0.354 61.208 61.300 0.435 0.000 1.224 536 I CB 1.130 39.386 38.000 0.427 0.000 1.376 536 I HN 0.584 nan 8.210 nan 0.000 0.470 537 E N 6.908 127.288 120.200 0.299 0.000 2.133 537 E HA 0.335 4.685 4.350 0.000 0.000 0.274 537 E C -0.806 175.930 176.600 0.228 0.000 0.930 537 E CA -0.718 55.830 56.400 0.247 0.000 0.770 537 E CB 1.857 31.719 29.700 0.270 0.000 1.104 537 E HN 0.396 nan 8.360 nan 0.000 0.403 538 K N 2.421 122.917 120.400 0.160 0.000 2.253 538 K HA 0.227 4.548 4.320 0.000 0.000 0.277 538 K C -0.146 176.565 176.600 0.184 0.000 1.053 538 K CA -0.379 55.988 56.287 0.133 0.000 0.892 538 K CB 1.134 33.680 32.500 0.077 0.000 1.102 538 K HN 0.203 nan 8.250 nan 0.000 0.469 539 E N 4.318 124.677 120.200 0.264 0.000 2.114 539 E HA 0.240 4.590 4.350 0.000 0.000 0.266 539 E C -2.539 174.232 176.600 0.286 0.000 0.896 539 E CA -2.361 54.218 56.400 0.299 0.000 0.750 539 E CB 1.452 31.407 29.700 0.425 0.000 1.121 539 E HN 0.325 nan 8.360 nan 0.000 0.413 540 P HA 0.104 nan 4.420 nan 0.000 0.275 540 P C 0.295 177.736 177.300 0.235 0.000 1.228 540 P CA -0.176 63.016 63.100 0.153 0.000 0.786 540 P CB 0.698 32.458 31.700 0.100 0.000 0.927 541 N N 1.238 120.034 118.700 0.159 0.000 1.518 541 N HA -0.306 4.434 4.740 0.000 0.000 0.146 541 N C 0.992 176.940 175.510 0.729 0.000 0.621 541 N CA 2.363 55.615 53.050 0.337 0.000 1.108 541 N CB -1.912 36.722 38.487 0.246 0.000 1.310 541 N HN 0.519 nan 8.380 nan 0.000 0.457 542 A N 1.095 124.209 122.820 0.489 0.000 2.345 542 A HA 0.479 4.799 4.320 0.000 0.000 0.225 542 A C 1.137 178.782 177.584 0.102 0.000 1.243 542 A CA 0.793 52.963 52.037 0.222 0.000 0.875 542 A CB -0.705 18.214 19.000 -0.136 0.000 0.929 542 A HN 0.735 nan 8.150 nan 0.000 0.502 543 G N 0.393 109.393 108.800 0.332 0.000 2.484 543 G HA2 0.299 4.259 3.960 0.000 0.000 0.235 543 G HA3 0.299 4.259 3.960 0.000 0.000 0.235 543 G C -0.184 174.787 174.900 0.119 0.000 1.282 543 G CA -0.106 45.186 45.100 0.319 0.000 0.857 543 G HN 0.378 nan 8.290 nan 0.000 0.571 544 N N 1.743 120.450 118.700 0.012 0.000 2.308 544 N HA 0.264 5.005 4.740 0.000 0.000 0.283 544 N C -2.244 173.100 175.510 -0.277 0.000 1.105 544 N CA -1.638 51.219 53.050 -0.322 0.000 0.840 544 N CB 2.672 40.913 38.487 -0.411 0.000 1.633 544 N HN 0.002 nan 8.380 nan 0.000 0.476 545 P HA -0.120 nan 4.420 nan 0.000 0.218 545 P C 1.497 178.693 177.300 -0.173 0.000 1.146 545 P CA 1.012 63.968 63.100 -0.240 0.000 0.813 545 P CB 0.134 31.676 31.700 -0.263 0.000 0.778 546 V N -1.695 118.086 119.914 -0.222 0.000 2.867 546 V HA -0.159 3.961 4.120 0.000 0.000 0.260 546 V C 2.418 178.471 176.094 -0.069 0.000 1.099 546 V CA 1.717 63.937 62.300 -0.132 0.000 1.122 546 V CB -1.361 30.380 31.823 -0.137 0.000 0.708 546 V HN -0.065 nan 8.190 nan 0.000 0.490 547 R N 3.023 123.492 120.500 -0.052 0.000 2.115 547 R HA -0.082 4.258 4.340 0.000 0.000 0.230 547 R C 1.997 178.276 176.300 -0.035 0.000 1.111 547 R CA 2.125 58.210 56.100 -0.025 0.000 0.976 547 R CB -0.463 29.827 30.300 -0.017 0.000 0.870 547 R HN 0.782 nan 8.270 nan 0.000 0.445 548 K N -1.905 118.476 120.400 -0.032 0.000 2.498 548 K HA 0.353 4.673 4.320 0.000 0.000 0.207 548 K C 0.470 177.062 176.600 -0.015 0.000 1.033 548 K CA 0.352 56.627 56.287 -0.019 0.000 1.138 548 K CB 0.434 32.930 32.500 -0.007 0.000 0.860 548 K HN 0.177 nan 8.250 nan 0.000 0.490 549 G N 1.207 109.993 108.800 -0.024 0.000 2.143 549 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 549 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 549 G C -0.024 174.865 174.900 -0.018 0.000 0.981 549 G CA 0.183 45.272 45.100 -0.019 0.000 0.665 549 G HN 0.250 nan 8.290 nan 0.000 0.528 550 L N -0.043 121.165 121.223 -0.025 0.000 2.469 550 L HA 0.468 4.808 4.340 0.000 0.000 0.253 550 L C 0.355 177.203 176.870 -0.036 0.000 1.143 550 L CA -1.110 53.723 54.840 -0.012 0.000 0.804 550 L CB 0.494 42.558 42.059 0.009 0.000 1.214 550 L HN 0.025 nan 8.230 nan 0.000 0.476 551 N N 1.748 120.447 118.700 -0.001 0.000 2.437 551 N HA 0.279 5.020 4.740 0.000 0.000 0.259 551 N C -2.541 172.968 175.510 -0.003 0.000 0.983 551 N CA -1.279 51.768 53.050 -0.004 0.000 0.937 551 N CB 1.265 39.781 38.487 0.047 0.000 1.122 551 N HN 0.268 nan 8.380 nan 0.000 0.499 552 P HA 0.171 nan 4.420 nan 0.000 0.281 552 P C 0.459 177.833 177.300 0.122 0.000 1.286 552 P CA -0.193 62.798 63.100 -0.183 0.000 0.772 552 P CB 1.007 32.246 31.700 -0.767 0.000 0.862 553 L N 2.882 124.291 121.223 0.310 0.000 2.269 553 L HA 0.280 4.620 4.340 0.000 0.000 0.200 553 L C 0.848 177.884 176.870 0.277 0.000 1.069 553 L CA 0.562 55.564 54.840 0.270 0.000 0.804 553 L CB -0.090 42.099 42.059 0.218 0.000 0.987 553 L HN 0.250 nan 8.230 nan 0.000 0.468 554 L N 0.265 121.694 121.223 0.344 0.000 2.470 554 L HA 0.756 5.096 4.340 0.000 0.000 0.268 554 L C -0.769 176.006 176.870 -0.158 0.000 0.964 554 L CA -0.172 54.685 54.840 0.029 0.000 0.839 554 L CB 1.846 43.791 42.059 -0.189 0.000 1.276 554 L HN -0.056 nan 8.230 nan 0.000 0.403 555 G N 3.831 112.265 108.800 -0.610 0.000 2.609 555 G HA2 0.602 4.562 3.960 0.000 0.000 0.308 555 G HA3 0.602 4.562 3.960 0.000 0.000 0.308 555 G C -1.676 173.191 174.900 -0.056 0.000 1.369 555 G CA -0.285 44.068 45.100 -1.244 0.000 0.958 555 G HN 0.255 nan 8.290 nan 0.000 0.499 556 F N 1.401 121.241 119.950 -0.184 0.000 2.427 556 F HA 0.368 4.895 4.527 0.000 0.000 0.346 556 F C 0.113 175.699 175.800 -0.357 0.000 1.120 556 F CA -1.950 56.008 58.000 -0.071 0.000 1.033 556 F CB 2.149 41.089 39.000 -0.101 0.000 1.126 556 F HN 0.310 nan 8.300 nan 0.000 0.462 557 D N 2.790 122.901 120.400 -0.482 0.000 2.325 557 D HA 0.236 4.876 4.640 0.000 0.000 0.251 557 D C 0.588 176.561 176.300 -0.545 0.000 1.196 557 D CA 0.072 53.290 54.000 -1.302 0.000 0.866 557 D CB 1.300 41.128 40.800 -1.619 0.000 1.101 557 D HN 0.341 nan 8.370 nan 0.000 0.476 558 V N 1.604 121.252 119.914 -0.443 0.000 3.376 558 V HA 0.373 4.494 4.120 0.000 0.000 0.313 558 V C 0.288 176.299 176.094 -0.137 0.000 1.393 558 V CA -0.919 61.298 62.300 -0.137 0.000 1.125 558 V CB -1.084 30.674 31.823 -0.110 0.000 1.037 558 V HN 0.280 nan 8.190 nan 0.000 0.440 559 W N 1.876 122.828 121.300 -0.579 0.000 2.257 559 W HA 0.257 4.917 4.660 0.000 0.000 0.337 559 W C 1.566 177.627 176.519 -0.764 0.000 1.321 559 W CA 0.419 57.366 57.345 -0.663 0.000 1.267 559 W CB 0.309 29.158 29.460 -1.018 0.000 1.187 559 W HN 0.283 nan 8.180 nan 0.000 0.565 560 E N 0.986 120.898 120.200 -0.480 0.000 2.160 560 E HA -0.302 4.048 4.350 0.000 0.000 0.195 560 E C 2.004 178.168 176.600 -0.728 0.000 0.991 560 E CA 1.636 57.568 56.400 -0.779 0.000 0.810 560 E CB -0.268 29.132 29.700 -0.500 0.000 0.742 560 E HN 0.670 nan 8.360 nan 0.000 0.466 561 H N -0.717 118.113 119.070 -0.401 0.000 2.518 561 H HA 0.072 4.628 4.556 0.000 0.000 0.289 561 H C 1.796 176.808 175.328 -0.527 0.000 1.051 561 H CA 0.785 56.581 56.048 -0.420 0.000 1.280 561 H CB -0.041 29.410 29.762 -0.519 0.000 1.380 561 H HN 0.122 nan 8.280 nan 0.000 0.566 562 A N 1.003 123.502 122.820 -0.535 0.000 2.066 562 A HA -0.084 4.236 4.320 0.000 0.000 0.218 562 A C 1.413 178.878 177.584 -0.200 0.000 1.157 562 A CA 1.070 52.929 52.037 -0.297 0.000 0.670 562 A CB -0.545 18.325 19.000 -0.217 0.000 0.804 562 A HN 0.773 nan 8.150 nan 0.000 0.453 563 Y N -7.653 112.476 120.300 -0.284 0.000 2.710 563 Y HA 0.354 4.904 4.550 0.000 0.000 0.278 563 Y C 1.344 177.213 175.900 -0.051 0.000 1.014 563 Y CA -0.744 57.167 58.100 -0.316 0.000 1.227 563 Y CB -0.372 37.560 38.460 -0.881 0.000 1.408 563 Y HN -0.003 nan 8.280 nan 0.000 0.580 564 Y N 1.848 121.902 120.300 -0.410 0.000 2.207 564 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 564 Y C 1.997 177.870 175.900 -0.045 0.000 1.156 564 Y CA 2.116 60.102 58.100 -0.190 0.000 1.182 564 Y CB -0.129 38.162 38.460 -0.282 0.000 0.979 564 Y HN 0.249 nan 8.280 nan 0.000 0.521 565 L N -1.613 119.618 121.223 0.014 0.000 2.131 565 L HA -0.224 4.116 4.340 0.000 0.000 0.210 565 L C 2.029 178.866 176.870 -0.055 0.000 1.092 565 L CA 1.773 56.604 54.840 -0.015 0.000 0.759 565 L CB -0.588 41.471 42.059 0.000 0.000 0.903 565 L HN 0.165 nan 8.230 nan 0.000 0.435 566 T N -2.627 111.907 114.554 -0.034 0.000 3.042 566 T HA 0.011 4.361 4.350 0.000 0.000 0.245 566 T C 1.204 175.713 174.700 -0.320 0.000 1.029 566 T CA 0.601 62.603 62.100 -0.163 0.000 1.120 566 T CB 0.069 68.833 68.868 -0.172 0.000 0.917 566 T HN 0.168 nan 8.240 nan 0.000 0.467 567 Y N 0.914 121.156 120.300 -0.096 0.000 2.442 567 Y HA 0.297 4.847 4.550 0.000 0.000 0.250 567 Y C 1.332 177.092 175.900 -0.234 0.000 1.113 567 Y CA -0.803 57.236 58.100 -0.102 0.000 1.273 567 Y CB 0.063 38.511 38.460 -0.019 0.000 1.138 567 Y HN 0.045 nan 8.280 nan 0.000 0.522 568 Q N 0.027 119.571 119.800 -0.427 0.000 1.802 568 Q HA -0.406 3.934 4.340 0.000 0.000 0.387 568 Q C 1.104 176.771 176.000 -0.556 0.000 0.822 568 Q CA 2.137 57.229 55.803 -1.185 0.000 0.840 568 Q CB -1.260 27.102 28.738 -0.626 0.000 3.553 568 Q HN 0.681 nan 8.270 nan 0.000 0.735 569 N N 0.072 118.680 118.700 -0.153 0.000 2.571 569 N HA -0.059 4.681 4.740 0.000 0.000 0.189 569 N C 0.013 175.572 175.510 0.081 0.000 1.154 569 N CA 0.647 53.785 53.050 0.146 0.000 0.907 569 N CB -0.030 38.533 38.487 0.128 0.000 0.977 569 N HN 0.220 nan 8.380 nan 0.000 0.449 570 R N 1.064 121.583 120.500 0.032 0.000 4.556 570 R HA 0.117 4.457 4.340 0.000 0.000 0.197 570 R C 1.116 177.304 176.300 -0.186 0.000 1.791 570 R CA -0.256 55.839 56.100 -0.008 0.000 1.526 570 R CB -0.008 30.342 30.300 0.082 0.000 1.410 570 R HN 0.361 nan 8.270 nan 0.000 0.826 571 R N 1.284 121.581 120.500 -0.338 0.000 2.081 571 R HA -0.184 4.157 4.340 0.000 0.000 0.235 571 R C 1.823 177.855 176.300 -0.447 0.000 1.131 571 R CA 1.787 57.452 56.100 -0.726 0.000 0.960 571 R CB -0.082 29.886 30.300 -0.552 0.000 0.856 571 R HN 0.455 nan 8.270 nan 0.000 0.436 572 A N 1.192 123.869 122.820 -0.237 0.000 1.940 572 A HA -0.194 4.126 4.320 0.000 0.000 0.219 572 A C 1.631 179.124 177.584 -0.153 0.000 1.176 572 A CA 1.931 53.875 52.037 -0.155 0.000 0.631 572 A CB -0.481 18.472 19.000 -0.079 0.000 0.814 572 A HN 0.393 nan 8.150 nan 0.000 0.446 573 D N -1.567 118.756 120.400 -0.127 0.000 2.144 573 D HA -0.122 4.518 4.640 0.000 0.000 0.200 573 D C 1.731 177.888 176.300 -0.239 0.000 0.978 573 D CA 1.688 55.654 54.000 -0.057 0.000 0.833 573 D CB -0.505 40.370 40.800 0.126 0.000 0.961 573 D HN 0.750 nan 8.370 nan 0.000 0.470 574 H N 0.651 119.266 119.070 -0.759 0.000 2.321 574 H HA -0.000 4.556 4.556 0.000 0.000 0.300 574 H C 2.132 177.046 175.328 -0.691 0.000 1.087 574 H CA 1.269 56.571 56.048 -1.244 0.000 1.319 574 H CB -0.422 28.436 29.762 -1.507 0.000 1.379 574 H HN 0.039 nan 8.280 nan 0.000 0.501 575 L N 0.247 121.099 121.223 -0.619 0.000 2.046 575 L HA -0.179 4.161 4.340 0.000 0.000 0.208 575 L C 2.560 179.238 176.870 -0.321 0.000 1.077 575 L CA 1.542 56.066 54.840 -0.527 0.000 0.747 575 L CB -0.373 41.570 42.059 -0.193 0.000 0.896 575 L HN 0.317 nan 8.230 nan 0.000 0.432 576 K N -0.108 120.219 120.400 -0.123 0.000 2.057 576 K HA -0.183 4.137 4.320 0.000 0.000 0.207 576 K C 1.634 178.274 176.600 0.067 0.000 1.049 576 K CA 1.557 57.904 56.287 0.100 0.000 0.931 576 K CB -0.262 32.265 32.500 0.044 0.000 0.714 576 K HN 0.293 nan 8.250 nan 0.000 0.440 577 D N 1.092 121.407 120.400 -0.142 0.000 2.219 577 D HA -0.075 4.565 4.640 0.000 0.000 0.205 577 D C 1.893 178.026 176.300 -0.278 0.000 0.970 577 D CA 0.622 54.542 54.000 -0.133 0.000 0.851 577 D CB -0.141 40.617 40.800 -0.070 0.000 0.943 577 D HN 0.108 nan 8.370 nan 0.000 0.488 578 L N -0.717 120.134 121.223 -0.621 0.000 2.127 578 L HA -0.153 4.188 4.340 0.000 0.000 0.211 578 L C 2.077 178.690 176.870 -0.429 0.000 1.089 578 L CA 0.943 55.297 54.840 -0.809 0.000 0.757 578 L CB -0.380 40.767 42.059 -1.520 0.000 0.899 578 L HN 0.166 nan 8.230 nan 0.000 0.434 579 W N -0.173 121.106 121.300 -0.036 0.000 2.350 579 W HA -0.237 4.424 4.660 0.000 0.000 0.289 579 W C 2.950 179.559 176.519 0.150 0.000 1.215 579 W CA 1.118 58.573 57.345 0.183 0.000 1.236 579 W CB -0.656 28.933 29.460 0.216 0.000 1.130 579 W HN 0.240 nan 8.180 nan 0.000 0.541 580 S N 0.956 116.791 115.700 0.225 0.000 2.469 580 S HA -0.166 4.304 4.470 0.000 0.000 0.238 580 S C 1.403 176.052 174.600 0.081 0.000 0.998 580 S CA 1.373 59.663 58.200 0.151 0.000 0.957 580 S CB -1.002 62.244 63.200 0.078 0.000 0.764 580 S HN 0.509 nan 8.310 nan 0.000 0.514 581 I N -1.566 119.006 120.570 0.003 0.000 4.081 581 I HA 0.472 4.642 4.170 0.000 0.000 0.333 581 I C -0.332 175.864 176.117 0.131 0.000 1.413 581 I CA -0.676 60.610 61.300 -0.024 0.000 1.110 581 I CB 0.437 38.293 38.000 -0.240 0.000 1.082 581 I HN -0.069 nan 8.210 nan 0.000 0.402 582 V N 2.946 122.943 119.914 0.139 0.000 2.572 582 V HA 0.066 4.186 4.120 0.000 0.000 0.291 582 V C 0.031 176.035 176.094 -0.151 0.000 1.039 582 V CA 0.234 62.519 62.300 -0.024 0.000 1.055 582 V CB 0.919 32.570 31.823 -0.287 0.000 0.969 582 V HN 0.266 nan 8.190 nan 0.000 0.482 583 D N 4.144 124.445 120.400 -0.166 0.000 2.441 583 D HA 0.128 4.769 4.640 0.000 0.000 0.221 583 D C 0.505 176.738 176.300 -0.113 0.000 1.156 583 D CA -0.332 53.629 54.000 -0.065 0.000 0.896 583 D CB 0.569 41.370 40.800 0.001 0.000 1.028 583 D HN 0.557 nan 8.370 nan 0.000 0.509 584 W N 2.130 123.464 121.300 0.057 0.000 2.465 584 W HA -0.081 4.579 4.660 0.000 0.000 0.268 584 W C 1.654 178.182 176.519 0.015 0.000 1.242 584 W CA -0.044 57.315 57.345 0.024 0.000 1.248 584 W CB 0.254 29.699 29.460 -0.024 0.000 1.118 584 W HN 0.363 nan 8.180 nan 0.000 0.587 585 D N 0.258 120.776 120.400 0.196 0.000 2.117 585 D HA -0.177 4.463 4.640 0.000 0.000 0.197 585 D C 2.044 178.407 176.300 0.105 0.000 0.987 585 D CA 1.421 55.501 54.000 0.134 0.000 0.829 585 D CB -0.558 40.300 40.800 0.098 0.000 0.961 585 D HN 0.172 nan 8.370 nan 0.000 0.460 586 I N 0.149 120.761 120.570 0.069 0.000 2.286 586 I HA -0.191 3.980 4.170 0.000 0.000 0.245 586 I C 2.285 178.431 176.117 0.049 0.000 1.104 586 I CA 0.493 61.820 61.300 0.044 0.000 1.397 586 I CB -0.046 37.959 38.000 0.008 0.000 1.072 586 I HN -0.108 nan 8.210 nan 0.000 0.417 587 V N 0.684 120.615 119.914 0.029 0.000 2.343 587 V HA -0.260 3.860 4.120 0.000 0.000 0.247 587 V C 2.240 178.430 176.094 0.160 0.000 1.051 587 V CA 1.826 64.158 62.300 0.053 0.000 1.036 587 V CB -0.674 31.120 31.823 -0.048 0.000 0.654 587 V HN 0.421 nan 8.190 nan 0.000 0.451 588 E N 0.095 120.417 120.200 0.202 0.000 2.204 588 E HA -0.140 4.210 4.350 0.000 0.000 0.194 588 E C 2.277 178.987 176.600 0.184 0.000 0.989 588 E CA 1.237 57.757 56.400 0.200 0.000 0.824 588 E CB -0.147 29.654 29.700 0.169 0.000 0.756 588 E HN 0.488 nan 8.360 nan 0.000 0.477 589 S N 0.312 116.094 115.700 0.136 0.000 2.481 589 S HA -0.024 4.447 4.470 0.000 0.000 0.231 589 S C 1.499 176.163 174.600 0.107 0.000 0.996 589 S CA 0.583 58.846 58.200 0.105 0.000 0.942 589 S CB 0.041 63.288 63.200 0.077 0.000 0.768 589 S HN 0.207 nan 8.310 nan 0.000 0.520 590 R N -0.883 119.698 120.500 0.135 0.000 2.300 590 R HA 0.203 4.543 4.340 0.000 0.000 0.199 590 R C 0.351 176.764 176.300 0.188 0.000 0.920 590 R CA 0.046 56.224 56.100 0.131 0.000 1.046 590 R CB 0.110 30.486 30.300 0.126 0.000 0.984 590 R HN 0.349 nan 8.270 nan 0.000 0.493 591 Y N 0.000 120.334 120.300 0.057 0.000 2.660 591 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 591 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 591 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 591 Y HN 0.000 nan 8.280 nan 0.000 0.758