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 1ues_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 NPLLTFDVWE 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 0.000 176.163 176.300 -0.229 0.000 1.140 401 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 401 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 402 T N 3.047 117.507 114.554 -0.157 0.000 2.794 402 T HA 0.364 4.714 4.350 0.000 0.000 0.296 402 T C -0.208 174.387 174.700 -0.175 0.000 0.949 402 T CA 0.089 62.119 62.100 -0.116 0.000 1.101 402 T CB 0.226 69.071 68.868 -0.038 0.000 0.905 402 T HN 0.468 nan 8.240 nan 0.000 0.516 403 H N 3.404 122.479 119.070 0.008 0.000 2.629 403 H HA 0.313 4.870 4.556 0.000 0.000 0.357 403 H C 0.102 175.429 175.328 -0.003 0.000 1.121 403 H CA 0.014 56.064 56.048 0.004 0.000 1.406 403 H CB 0.999 30.763 29.762 0.004 0.000 1.456 403 H HN 0.634 nan 8.280 nan 0.000 0.579 404 E N 1.059 121.317 120.200 0.097 0.000 2.336 404 E HA 0.233 4.583 4.350 0.000 0.000 0.267 404 E C -0.856 175.765 176.600 0.035 0.000 0.906 404 E CA -1.146 55.280 56.400 0.043 0.000 0.781 404 E CB 2.130 31.840 29.700 0.017 0.000 1.261 404 E HN 0.228 nan 8.360 nan 0.000 0.436 405 L N 3.126 124.344 121.223 -0.009 0.000 2.500 405 L HA 0.202 4.542 4.340 0.000 0.000 0.272 405 L C -0.598 176.281 176.870 0.014 0.000 1.149 405 L CA -0.090 54.716 54.840 -0.056 0.000 0.897 405 L CB -0.271 41.694 42.059 -0.156 0.000 1.178 405 L HN 0.528 nan 8.230 nan 0.000 0.473 406 I N 2.636 123.248 120.570 0.069 0.000 2.872 406 I HA 0.233 4.403 4.170 0.000 0.000 0.291 406 I C 0.559 176.770 176.117 0.158 0.000 1.216 406 I CA 0.170 61.537 61.300 0.112 0.000 1.424 406 I CB 0.020 38.102 38.000 0.137 0.000 1.351 406 I HN 0.752 nan 8.210 nan 0.000 0.592 407 S N 6.036 121.764 115.700 0.046 0.000 2.545 407 S HA 0.582 5.052 4.470 0.000 0.000 0.275 407 S C -0.131 174.374 174.600 -0.158 0.000 1.299 407 S CA -0.970 57.210 58.200 -0.033 0.000 1.048 407 S CB 0.694 63.868 63.200 -0.044 0.000 0.938 407 S HN 0.585 nan 8.310 nan 0.000 0.496 408 L N 3.714 124.727 121.223 -0.350 0.000 2.416 408 L HA 0.274 4.614 4.340 0.000 0.000 0.272 408 L C -1.089 175.463 176.870 -0.531 0.000 1.161 408 L CA -1.566 52.910 54.840 -0.606 0.000 0.845 408 L CB 0.368 41.927 42.059 -0.833 0.000 1.119 408 L HN 0.599 nan 8.230 nan 0.000 0.464 409 P HA 0.010 nan 4.420 nan 0.000 0.253 409 P C -1.123 176.070 177.300 -0.179 0.000 1.281 409 P CA 0.518 63.442 63.100 -0.293 0.000 0.792 409 P CB -0.086 31.534 31.700 -0.133 0.000 1.193 410 Y N -3.177 117.111 120.300 -0.020 0.000 2.670 410 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 410 Y C -0.425 175.452 175.900 -0.038 0.000 1.185 410 Y CA -2.549 55.542 58.100 -0.014 0.000 1.053 410 Y CB 0.099 38.563 38.460 0.007 0.000 1.298 410 Y HN -0.089 nan 8.280 nan 0.000 0.459 411 A N 1.017 123.958 122.820 0.201 0.000 2.366 411 A HA 0.449 4.770 4.320 0.000 0.000 0.249 411 A C 1.374 179.053 177.584 0.159 0.000 1.084 411 A CA 0.003 52.104 52.037 0.107 0.000 0.794 411 A CB 0.037 19.078 19.000 0.069 0.000 1.034 411 A HN 1.579 nan 8.150 nan 0.000 0.491 412 V N -0.806 119.151 119.914 0.070 0.000 2.453 412 V HA -0.228 3.893 4.120 0.000 0.000 0.252 412 V C 1.235 177.378 176.094 0.082 0.000 1.068 412 V CA 2.504 64.844 62.300 0.066 0.000 1.070 412 V CB -1.058 30.777 31.823 0.021 0.000 0.664 412 V HN 0.882 nan 8.190 nan 0.000 0.461 413 D N 0.373 120.808 120.400 0.059 0.000 2.340 413 D HA 0.291 4.931 4.640 0.000 0.000 0.217 413 D C 1.736 178.042 176.300 0.011 0.000 1.081 413 D CA 0.686 54.707 54.000 0.035 0.000 0.842 413 D CB 0.364 41.179 40.800 0.025 0.000 0.934 413 D HN 0.533 nan 8.370 nan 0.000 0.511 414 A N 0.698 123.529 122.820 0.018 0.000 2.019 414 A HA -0.026 4.294 4.320 0.000 0.000 0.219 414 A C 2.036 179.532 177.584 -0.147 0.000 1.164 414 A CA 0.767 52.777 52.037 -0.044 0.000 0.644 414 A CB -0.563 18.436 19.000 -0.001 0.000 0.805 414 A HN 0.351 nan 8.150 nan 0.000 0.449 415 L N -0.829 120.280 121.223 -0.189 0.000 2.628 415 L HA 0.289 4.630 4.340 0.000 0.000 0.229 415 L C 1.126 177.920 176.870 -0.128 0.000 1.137 415 L CA -0.192 54.509 54.840 -0.232 0.000 0.909 415 L CB -0.363 41.494 42.059 -0.337 0.000 1.137 415 L HN 0.331 nan 8.230 nan 0.000 0.470 416 A N 1.446 124.228 122.820 -0.064 0.000 2.386 416 A HA 0.348 4.669 4.320 0.000 0.000 0.248 416 A C -1.071 176.492 177.584 -0.036 0.000 1.082 416 A CA -0.733 51.286 52.037 -0.030 0.000 0.789 416 A CB -0.171 18.824 19.000 -0.009 0.000 1.025 416 A HN 0.092 nan 8.150 nan 0.000 0.490 417 P HA 0.049 nan 4.420 nan 0.000 0.255 417 P C 1.069 178.382 177.300 0.021 0.000 1.248 417 P CA 0.383 63.473 63.100 -0.018 0.000 0.807 417 P CB 0.033 31.709 31.700 -0.040 0.000 1.150 418 V N 0.443 120.374 119.914 0.029 0.000 2.332 418 V HA -0.120 4.000 4.120 0.000 0.000 0.248 418 V C 1.602 177.798 176.094 0.171 0.000 1.055 418 V CA 1.405 63.770 62.300 0.109 0.000 1.038 418 V CB -0.728 31.037 31.823 -0.096 0.000 0.651 418 V HN 0.084 nan 8.190 nan 0.000 0.450 419 I N 1.175 121.772 120.570 0.047 0.000 2.563 419 I HA 0.239 4.409 4.170 0.000 0.000 0.276 419 I C 0.439 176.610 176.117 0.090 0.000 1.074 419 I CA -0.271 61.096 61.300 0.112 0.000 1.124 419 I CB 1.466 39.500 38.000 0.057 0.000 1.225 419 I HN 0.230 nan 8.210 nan 0.000 0.482 420 S N 4.294 120.057 115.700 0.105 0.000 2.580 420 S HA 0.039 4.509 4.470 0.000 0.000 0.261 420 S C 1.282 175.944 174.600 0.103 0.000 1.366 420 S CA -0.087 58.159 58.200 0.077 0.000 0.996 420 S CB 1.320 64.558 63.200 0.064 0.000 0.902 420 S HN 0.738 nan 8.310 nan 0.000 0.566 421 K N 0.781 121.227 120.400 0.077 0.000 2.032 421 K HA -0.189 4.131 4.320 0.000 0.000 0.209 421 K C 1.883 178.552 176.600 0.116 0.000 1.048 421 K CA 2.020 58.356 56.287 0.081 0.000 0.927 421 K CB -0.390 32.142 32.500 0.053 0.000 0.712 421 K HN 0.776 nan 8.250 nan 0.000 0.441 422 E N -0.225 120.056 120.200 0.135 0.000 2.110 422 E HA -0.132 4.218 4.350 0.000 0.000 0.193 422 E C 1.927 178.722 176.600 0.326 0.000 0.988 422 E CA 1.777 58.304 56.400 0.213 0.000 0.804 422 E CB -0.481 29.352 29.700 0.222 0.000 0.745 422 E HN 0.256 nan 8.360 nan 0.000 0.458 423 T N 0.430 115.149 114.554 0.275 0.000 2.777 423 T HA -0.105 4.245 4.350 0.000 0.000 0.266 423 T C 1.998 176.939 174.700 0.402 0.000 1.040 423 T CA 1.112 63.413 62.100 0.336 0.000 1.141 423 T CB -0.277 68.756 68.868 0.276 0.000 0.868 423 T HN -0.022 nan 8.240 nan 0.000 0.444 424 V N 1.529 121.631 119.914 0.313 0.000 2.295 424 V HA -0.197 3.923 4.120 0.000 0.000 0.246 424 V C 2.456 178.677 176.094 0.211 0.000 1.049 424 V CA 1.761 64.230 62.300 0.281 0.000 1.024 424 V CB -0.603 31.323 31.823 0.171 0.000 0.648 424 V HN 0.551 nan 8.190 nan 0.000 0.447 425 E N -0.654 119.625 120.200 0.132 0.000 2.085 425 E HA -0.225 4.125 4.350 0.000 0.000 0.194 425 E C 2.039 178.592 176.600 -0.078 0.000 0.994 425 E CA 1.707 58.100 56.400 -0.012 0.000 0.801 425 E CB -0.203 29.432 29.700 -0.108 0.000 0.743 425 E HN 0.619 nan 8.360 nan 0.000 0.453 426 F N -0.656 119.385 119.950 0.153 0.000 2.219 426 F HA -0.019 4.508 4.527 0.000 0.000 0.294 426 F C 2.313 178.292 175.800 0.298 0.000 1.086 426 F CA 1.188 59.285 58.000 0.161 0.000 1.330 426 F CB -0.345 38.750 39.000 0.158 0.000 1.047 426 F HN 0.097 nan 8.300 nan 0.000 0.495 427 H N -1.675 117.652 119.070 0.427 0.000 2.276 427 H HA -0.199 4.358 4.556 0.000 0.000 0.301 427 H C 2.498 178.045 175.328 0.364 0.000 1.073 427 H CA 1.762 58.056 56.048 0.409 0.000 1.311 427 H CB -0.111 29.997 29.762 0.577 0.000 1.379 427 H HN 0.180 nan 8.280 nan 0.000 0.494 428 H N -0.341 118.861 119.070 0.221 0.000 2.355 428 H HA -0.024 4.532 4.556 0.000 0.000 0.303 428 H C 2.256 177.532 175.328 -0.086 0.000 1.061 428 H CA 1.291 57.233 56.048 -0.177 0.000 1.368 428 H CB -0.286 29.054 29.762 -0.703 0.000 1.412 428 H HN 0.495 nan 8.280 nan 0.000 0.523 429 G N 0.383 109.196 108.800 0.022 0.000 2.443 429 G HA2 -0.156 3.805 3.960 0.000 0.000 0.219 429 G HA3 -0.156 3.805 3.960 0.000 0.000 0.219 429 G C 1.640 176.453 174.900 -0.145 0.000 1.131 429 G CA 0.520 45.570 45.100 -0.082 0.000 0.775 429 G HN 0.382 nan 8.290 nan 0.000 0.547 430 K N -1.509 118.830 120.400 -0.102 0.000 2.362 430 K HA 0.196 4.517 4.320 0.000 0.000 0.203 430 K C 2.048 178.498 176.600 -0.250 0.000 1.198 430 K CA -0.205 55.979 56.287 -0.171 0.000 0.908 430 K CB -0.064 32.346 32.500 -0.150 0.000 1.236 430 K HN 0.147 nan 8.250 nan 0.000 0.487 431 H N 1.170 120.126 119.070 -0.190 0.000 2.299 431 H HA -0.080 4.476 4.556 0.000 0.000 0.302 431 H C 2.173 177.224 175.328 -0.461 0.000 1.078 431 H CA 1.412 57.217 56.048 -0.406 0.000 1.323 431 H CB 0.058 29.557 29.762 -0.440 0.000 1.381 431 H HN -0.006 nan 8.280 nan 0.000 0.498 432 L N 1.759 122.919 121.223 -0.106 0.000 2.093 432 L HA -0.111 4.230 4.340 0.000 0.000 0.208 432 L C 2.438 179.229 176.870 -0.131 0.000 1.085 432 L CA 1.633 56.423 54.840 -0.083 0.000 0.755 432 L CB -0.552 41.462 42.059 -0.076 0.000 0.904 432 L HN 0.033 nan 8.230 nan 0.000 0.435 433 K N -1.407 118.868 120.400 -0.208 0.000 2.103 433 K HA -0.176 4.144 4.320 0.000 0.000 0.207 433 K C 1.806 178.313 176.600 -0.155 0.000 1.048 433 K CA 1.925 58.104 56.287 -0.180 0.000 0.930 433 K CB -0.156 32.231 32.500 -0.187 0.000 0.716 433 K HN 0.384 nan 8.250 nan 0.000 0.444 434 T N 0.183 114.597 114.554 -0.233 0.000 2.821 434 T HA -0.101 4.249 4.350 0.000 0.000 0.267 434 T C 1.364 175.953 174.700 -0.185 0.000 1.046 434 T CA 1.134 63.086 62.100 -0.246 0.000 1.139 434 T CB -0.290 68.356 68.868 -0.369 0.000 0.871 434 T HN 0.233 nan 8.240 nan 0.000 0.454 435 Y N 1.054 121.284 120.300 -0.117 0.000 2.181 435 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 435 Y C 2.548 178.390 175.900 -0.096 0.000 1.146 435 Y CA -0.004 58.032 58.100 -0.106 0.000 1.164 435 Y CB -1.087 37.295 38.460 -0.129 0.000 0.982 435 Y HN 0.008 nan 8.280 nan 0.000 0.515 436 V N 0.127 120.081 119.914 0.067 0.000 2.261 436 V HA -0.271 3.849 4.120 0.000 0.000 0.246 436 V C 1.914 178.019 176.094 0.018 0.000 1.047 436 V CA 2.184 64.499 62.300 0.024 0.000 1.015 436 V CB -0.564 31.268 31.823 0.015 0.000 0.642 436 V HN 0.311 nan 8.190 nan 0.000 0.446 437 D N 0.115 120.510 120.400 -0.008 0.000 2.117 437 D HA -0.138 4.502 4.640 0.000 0.000 0.197 437 D C 2.062 178.363 176.300 0.003 0.000 0.987 437 D CA 1.160 55.155 54.000 -0.008 0.000 0.829 437 D CB -0.470 40.307 40.800 -0.038 0.000 0.961 437 D HN 0.351 nan 8.370 nan 0.000 0.460 438 N N 0.477 119.176 118.700 -0.001 0.000 2.069 438 N HA -0.128 4.612 4.740 0.000 0.000 0.191 438 N C 1.830 177.355 175.510 0.025 0.000 1.031 438 N CA 0.343 53.402 53.050 0.015 0.000 0.852 438 N CB -0.578 37.928 38.487 0.032 0.000 1.018 438 N HN 0.145 nan 8.380 nan 0.000 0.423 439 L N 1.663 122.895 121.223 0.015 0.000 2.012 439 L HA -0.122 4.218 4.340 0.000 0.000 0.210 439 L C 1.595 178.486 176.870 0.035 0.000 1.073 439 L CA 1.741 56.571 54.840 -0.016 0.000 0.748 439 L CB -0.876 41.116 42.059 -0.112 0.000 0.891 439 L HN 0.120 nan 8.230 nan 0.000 0.431 440 N N -0.045 118.695 118.700 0.066 0.000 2.120 440 N HA -0.188 4.552 4.740 0.000 0.000 0.188 440 N C 1.795 177.348 175.510 0.071 0.000 1.024 440 N CA 1.521 54.633 53.050 0.103 0.000 0.852 440 N CB -0.190 38.352 38.487 0.093 0.000 1.003 440 N HN 0.463 nan 8.380 nan 0.000 0.424 441 K N 0.495 120.924 120.400 0.048 0.000 2.097 441 K HA 0.039 4.359 4.320 0.000 0.000 0.205 441 K C 2.063 178.693 176.600 0.049 0.000 1.050 441 K CA 0.668 56.979 56.287 0.040 0.000 0.938 441 K CB -0.060 32.455 32.500 0.025 0.000 0.718 441 K HN 0.121 nan 8.250 nan 0.000 0.442 442 L N 1.010 122.266 121.223 0.055 0.000 2.131 442 L HA -0.044 4.296 4.340 0.000 0.000 0.206 442 L C 2.263 179.188 176.870 0.092 0.000 1.087 442 L CA 0.710 55.590 54.840 0.066 0.000 0.767 442 L CB -0.426 41.670 42.059 0.061 0.000 0.917 442 L HN 0.240 nan 8.230 nan 0.000 0.441 443 I N -2.340 118.294 120.570 0.107 0.000 3.291 443 I HA -0.019 4.151 4.170 0.000 0.000 0.279 443 I C 1.062 177.253 176.117 0.123 0.000 1.294 443 I CA 0.161 61.554 61.300 0.154 0.000 1.428 443 I CB -0.235 37.883 38.000 0.197 0.000 1.070 443 I HN -0.039 nan 8.210 nan 0.000 0.478 444 I N 3.678 124.302 120.570 0.089 0.000 2.742 444 I HA 0.013 4.183 4.170 0.000 0.000 0.287 444 I C 1.490 177.641 176.117 0.058 0.000 1.186 444 I CA 1.449 62.788 61.300 0.065 0.000 1.417 444 I CB 0.273 38.303 38.000 0.049 0.000 1.377 444 I HN 0.594 nan 8.210 nan 0.000 0.556 445 G N 3.593 112.421 108.800 0.046 0.000 2.159 445 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 445 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 445 G C 0.256 175.174 174.900 0.031 0.000 0.977 445 G CA 0.400 45.519 45.100 0.033 0.000 0.652 445 G HN 0.813 nan 8.290 nan 0.000 0.531 446 T N -2.653 111.930 114.554 0.048 0.000 2.927 446 T HA 0.629 4.979 4.350 0.000 0.000 0.286 446 T C 1.142 175.823 174.700 -0.032 0.000 1.040 446 T CA 0.342 62.460 62.100 0.030 0.000 1.010 446 T CB 1.635 70.574 68.868 0.118 0.000 1.177 446 T HN 0.487 nan 8.240 nan 0.000 0.546 447 E N -0.160 119.932 120.200 -0.181 0.000 2.515 447 E HA 0.061 4.411 4.350 0.000 0.000 0.201 447 E C 0.148 176.534 176.600 -0.356 0.000 1.071 447 E CA 0.709 56.925 56.400 -0.306 0.000 0.880 447 E CB -0.547 28.884 29.700 -0.448 0.000 0.828 447 E HN 0.598 nan 8.360 nan 0.000 0.540 448 F N 1.448 121.426 119.950 0.047 0.000 2.678 448 F HA 0.184 4.711 4.527 0.000 0.000 0.305 448 F C 1.796 177.641 175.800 0.076 0.000 1.090 448 F CA -0.412 57.625 58.000 0.061 0.000 1.272 448 F CB 0.176 39.214 39.000 0.063 0.000 1.060 448 F HN 0.089 nan 8.300 nan 0.000 0.576 449 E N 0.079 120.394 120.200 0.190 0.000 2.171 449 E HA -0.241 4.109 4.350 0.000 0.000 0.197 449 E C 0.548 177.220 176.600 0.119 0.000 0.997 449 E CA 1.681 58.166 56.400 0.142 0.000 0.810 449 E CB -0.308 29.440 29.700 0.080 0.000 0.738 449 E HN 0.313 nan 8.360 nan 0.000 0.467 450 N N 0.315 119.078 118.700 0.104 0.000 2.241 450 N HA 0.248 4.988 4.740 0.000 0.000 0.238 450 N C -0.667 174.898 175.510 0.092 0.000 1.244 450 N CA 0.299 53.388 53.050 0.065 0.000 0.880 450 N CB 1.416 39.921 38.487 0.030 0.000 1.179 450 N HN 0.178 nan 8.380 nan 0.000 0.513 451 A N 1.135 124.058 122.820 0.172 0.000 2.322 451 A HA 0.309 4.629 4.320 0.000 0.000 0.269 451 A C 0.220 177.921 177.584 0.194 0.000 1.094 451 A CA -0.386 51.767 52.037 0.193 0.000 0.807 451 A CB 0.261 19.454 19.000 0.322 0.000 1.047 451 A HN 0.356 nan 8.150 nan 0.000 0.487 452 D N 0.427 120.918 120.400 0.150 0.000 2.358 452 D HA 0.198 4.838 4.640 0.000 0.000 0.244 452 D C 0.889 177.281 176.300 0.154 0.000 1.163 452 D CA -0.688 53.401 54.000 0.148 0.000 0.945 452 D CB 0.412 41.265 40.800 0.089 0.000 1.152 452 D HN 0.186 nan 8.370 nan 0.000 0.451 453 L N 1.446 122.762 121.223 0.154 0.000 2.013 453 L HA -0.215 4.125 4.340 0.000 0.000 0.212 453 L C 1.721 178.578 176.870 -0.022 0.000 1.073 453 L CA 1.850 56.707 54.840 0.028 0.000 0.753 453 L CB -1.239 40.828 42.059 0.014 0.000 0.890 453 L HN 0.561 nan 8.230 nan 0.000 0.432 454 N N -1.673 117.031 118.700 0.007 0.000 2.223 454 N HA -0.161 4.579 4.740 0.000 0.000 0.185 454 N C 1.562 177.083 175.510 0.018 0.000 1.016 454 N CA 1.787 54.835 53.050 -0.003 0.000 0.863 454 N CB -0.168 38.322 38.487 0.006 0.000 0.983 454 N HN 0.434 nan 8.380 nan 0.000 0.429 455 T N 1.873 116.459 114.554 0.053 0.000 2.777 455 T HA 0.020 4.371 4.350 0.000 0.000 0.266 455 T C 2.147 176.905 174.700 0.097 0.000 1.040 455 T CA 0.608 62.771 62.100 0.104 0.000 1.141 455 T CB -0.041 68.919 68.868 0.153 0.000 0.868 455 T HN 0.159 nan 8.240 nan 0.000 0.444 456 I N 0.745 121.302 120.570 -0.022 0.000 2.252 456 I HA -0.123 4.047 4.170 0.000 0.000 0.245 456 I C 2.407 178.367 176.117 -0.261 0.000 1.102 456 I CA 0.796 61.872 61.300 -0.372 0.000 1.385 456 I CB -0.394 37.351 38.000 -0.426 0.000 1.064 456 I HN 0.062 nan 8.210 nan 0.000 0.414 457 V N 0.484 120.323 119.914 -0.125 0.000 2.469 457 V HA -0.298 3.822 4.120 0.000 0.000 0.251 457 V C 2.289 178.488 176.094 0.175 0.000 1.064 457 V CA 1.760 64.049 62.300 -0.019 0.000 1.066 457 V CB -0.676 31.103 31.823 -0.075 0.000 0.667 457 V HN 0.488 nan 8.190 nan 0.000 0.461 458 Q N -0.125 119.728 119.800 0.089 0.000 1.940 458 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 458 Q C 2.304 178.367 176.000 0.104 0.000 0.977 458 Q CA 1.048 56.909 55.803 0.096 0.000 0.841 458 Q CB -0.218 28.562 28.738 0.072 0.000 0.901 458 Q HN 0.533 nan 8.270 nan 0.000 0.446 459 K N 1.111 121.600 120.400 0.149 0.000 2.360 459 K HA -0.037 4.284 4.320 0.000 0.000 0.201 459 K C 1.301 178.071 176.600 0.283 0.000 1.046 459 K CA 0.613 57.039 56.287 0.231 0.000 0.945 459 K CB -0.215 32.498 32.500 0.354 0.000 0.750 459 K HN 0.157 nan 8.250 nan 0.000 0.464 460 S N 0.586 116.341 115.700 0.092 0.000 2.624 460 S HA 0.182 4.653 4.470 0.000 0.000 0.263 460 S C -0.125 174.543 174.600 0.112 0.000 1.287 460 S CA -0.678 57.524 58.200 0.004 0.000 0.990 460 S CB 1.692 64.631 63.200 -0.435 0.000 0.950 460 S HN 0.206 nan 8.310 nan 0.000 0.561 461 E N -1.034 119.248 120.200 0.136 0.000 2.449 461 E HA 0.524 4.875 4.350 0.000 0.000 0.278 461 E C 0.466 177.161 176.600 0.157 0.000 0.992 461 E CA -0.283 56.178 56.400 0.101 0.000 0.807 461 E CB 1.524 31.264 29.700 0.066 0.000 1.350 461 E HN 1.145 nan 8.360 nan 0.000 0.462 462 G N 0.454 109.338 108.800 0.141 0.000 2.582 462 G HA2 -0.385 3.575 3.960 0.000 0.000 0.288 462 G HA3 -0.385 3.575 3.960 0.000 0.000 0.288 462 G C 0.838 175.846 174.900 0.181 0.000 1.247 462 G CA 0.404 45.593 45.100 0.148 0.000 0.972 462 G HN 0.827 nan 8.290 nan 0.000 0.557 463 G N -0.875 108.005 108.800 0.133 0.000 2.442 463 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 463 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 463 G C 1.800 176.749 174.900 0.082 0.000 1.141 463 G CA 2.040 47.209 45.100 0.116 0.000 0.763 463 G HN 0.656 nan 8.290 nan 0.000 0.554 464 I N 0.237 120.849 120.570 0.069 0.000 2.163 464 I HA -0.069 4.102 4.170 0.000 0.000 0.243 464 I C 2.325 178.405 176.117 -0.062 0.000 1.085 464 I CA 0.187 61.482 61.300 -0.008 0.000 1.347 464 I CB -1.087 36.902 38.000 -0.019 0.000 1.044 464 I HN 0.223 nan 8.210 nan 0.000 0.408 465 F N 2.004 121.899 119.950 -0.092 0.000 2.102 465 F HA -0.237 4.291 4.527 0.000 0.000 0.298 465 F C 2.354 178.124 175.800 -0.049 0.000 1.105 465 F CA 1.635 59.578 58.000 -0.095 0.000 1.239 465 F CB -0.475 38.494 39.000 -0.051 0.000 0.991 465 F HN 0.115 nan 8.300 nan 0.000 0.474 466 N N 0.923 119.606 118.700 -0.030 0.000 2.104 466 N HA -0.212 4.528 4.740 0.000 0.000 0.190 466 N C 1.514 176.902 175.510 -0.204 0.000 1.024 466 N CA 1.624 54.629 53.050 -0.074 0.000 0.853 466 N CB -0.836 37.743 38.487 0.154 0.000 1.008 466 N HN 0.440 nan 8.380 nan 0.000 0.424 467 N N 0.755 119.387 118.700 -0.114 0.000 2.250 467 N HA 0.013 4.753 4.740 0.000 0.000 0.181 467 N C 1.634 177.001 175.510 -0.239 0.000 1.017 467 N CA 0.846 53.844 53.050 -0.086 0.000 0.866 467 N CB -0.062 38.447 38.487 0.037 0.000 0.985 467 N HN 0.211 nan 8.380 nan 0.000 0.429 468 A N 1.036 123.666 122.820 -0.315 0.000 1.873 468 A HA 0.035 4.356 4.320 0.000 0.000 0.215 468 A C 2.376 179.708 177.584 -0.421 0.000 1.186 468 A CA 1.804 53.623 52.037 -0.365 0.000 0.616 468 A CB -1.166 17.607 19.000 -0.378 0.000 0.823 468 A HN 0.327 nan 8.150 nan 0.000 0.442 469 G N -1.136 107.283 108.800 -0.635 0.000 2.418 469 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 469 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 469 G C 1.570 176.220 174.900 -0.417 0.000 1.158 469 G CA 0.987 45.721 45.100 -0.611 0.000 0.771 469 G HN 0.439 nan 8.290 nan 0.000 0.545 470 Q N 0.154 119.687 119.800 -0.445 0.000 2.124 470 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 470 Q C 2.808 178.682 176.000 -0.211 0.000 0.977 470 Q CA 1.588 57.122 55.803 -0.449 0.000 0.850 470 Q CB -0.792 27.197 28.738 -1.249 0.000 0.901 470 Q HN 0.438 nan 8.270 nan 0.000 0.429 471 T N 1.885 116.305 114.554 -0.223 0.000 2.737 471 T HA -0.098 4.252 4.350 0.000 0.000 0.265 471 T C 1.973 176.657 174.700 -0.026 0.000 1.038 471 T CA 0.766 62.832 62.100 -0.056 0.000 1.144 471 T CB -0.301 68.513 68.868 -0.090 0.000 0.866 471 T HN 0.182 nan 8.240 nan 0.000 0.434 472 L N 1.133 122.286 121.223 -0.117 0.000 2.046 472 L HA -0.164 4.176 4.340 0.000 0.000 0.208 472 L C 2.302 179.111 176.870 -0.103 0.000 1.077 472 L CA 1.356 56.142 54.840 -0.091 0.000 0.747 472 L CB -0.347 41.632 42.059 -0.134 0.000 0.896 472 L HN 0.179 nan 8.230 nan 0.000 0.432 473 N N -0.718 117.828 118.700 -0.256 0.000 2.084 473 N HA -0.216 4.524 4.740 0.000 0.000 0.190 473 N C 1.728 176.939 175.510 -0.497 0.000 1.030 473 N CA 1.600 54.313 53.050 -0.562 0.000 0.849 473 N CB -0.579 37.092 38.487 -1.360 0.000 1.012 473 N HN 0.469 nan 8.380 nan 0.000 0.423 474 H N 0.282 119.243 119.070 -0.181 0.000 2.423 474 H HA 0.075 4.632 4.556 0.000 0.000 0.297 474 H C 1.564 177.026 175.328 0.224 0.000 1.075 474 H CA 1.072 57.170 56.048 0.083 0.000 1.342 474 H CB 0.006 29.926 29.762 0.264 0.000 1.395 474 H HN 0.200 nan 8.280 nan 0.000 0.530 475 N N 0.177 119.034 118.700 0.261 0.000 2.120 475 N HA -0.111 4.629 4.740 0.000 0.000 0.188 475 N C 1.832 177.444 175.510 0.170 0.000 1.024 475 N CA 0.805 54.000 53.050 0.242 0.000 0.852 475 N CB -0.328 38.245 38.487 0.144 0.000 1.003 475 N HN 0.299 nan 8.380 nan 0.000 0.424 476 L N -0.620 120.656 121.223 0.088 0.000 2.017 476 L HA -0.186 4.154 4.340 0.000 0.000 0.208 476 L C 2.253 179.118 176.870 -0.009 0.000 1.073 476 L CA 1.143 56.016 54.840 0.054 0.000 0.745 476 L CB -0.541 41.582 42.059 0.107 0.000 0.894 476 L HN 0.165 nan 8.230 nan 0.000 0.432 477 Y N 0.263 120.434 120.300 -0.214 0.000 2.097 477 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 477 Y C 2.283 177.995 175.900 -0.313 0.000 1.152 477 Y CA 1.723 59.623 58.100 -0.333 0.000 1.136 477 Y CB -0.540 37.742 38.460 -0.297 0.000 0.975 477 Y HN -0.029 nan 8.280 nan 0.000 0.498 478 F N -0.071 119.996 119.950 0.196 0.000 2.234 478 F HA -0.180 4.347 4.527 0.000 0.000 0.299 478 F C 2.516 178.395 175.800 0.132 0.000 1.087 478 F CA 1.518 59.642 58.000 0.207 0.000 1.340 478 F CB -0.568 38.602 39.000 0.284 0.000 1.031 478 F HN 0.173 nan 8.300 nan 0.000 0.500 479 T N -2.127 112.533 114.554 0.178 0.000 3.118 479 T HA -0.135 4.215 4.350 0.000 0.000 0.260 479 T C 1.528 176.230 174.700 0.003 0.000 1.139 479 T CA 0.676 62.838 62.100 0.103 0.000 1.085 479 T CB -0.371 68.539 68.868 0.069 0.000 0.934 479 T HN 0.530 nan 8.240 nan 0.000 0.518 480 Q N -0.303 119.368 119.800 -0.215 0.000 2.392 480 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 480 Q C -0.412 175.374 176.000 -0.357 0.000 0.917 480 Q CA -0.124 55.468 55.803 -0.351 0.000 0.939 480 Q CB -0.118 28.297 28.738 -0.538 0.000 1.063 480 Q HN 0.486 nan 8.270 nan 0.000 0.516 481 F N 1.292 121.208 119.950 -0.057 0.000 2.399 481 F HA 0.633 5.160 4.527 0.000 0.000 0.328 481 F C 0.475 176.212 175.800 -0.105 0.000 1.084 481 F CA -0.831 57.081 58.000 -0.148 0.000 1.053 481 F CB 1.176 40.014 39.000 -0.269 0.000 1.209 481 F HN -0.128 nan 8.300 nan 0.000 0.502 482 R N 0.972 121.503 120.500 0.050 0.000 2.634 482 R HA 0.355 4.695 4.340 0.000 0.000 0.263 482 R C -3.139 173.129 176.300 -0.054 0.000 1.060 482 R CA -1.902 54.191 56.100 -0.011 0.000 0.898 482 R CB 2.027 32.365 30.300 0.063 0.000 1.253 482 R HN 0.268 nan 8.270 nan 0.000 0.461 483 P HA 0.225 nan 4.420 nan 0.000 0.281 483 P C 0.441 177.741 177.300 -0.001 0.000 1.249 483 P CA 0.172 63.241 63.100 -0.052 0.000 0.810 483 P CB 0.886 32.550 31.700 -0.060 0.000 1.008 484 G N 0.711 109.517 108.800 0.011 0.000 2.148 484 G HA2 -0.218 3.743 3.960 0.000 0.000 0.254 484 G HA3 -0.218 3.743 3.960 0.000 0.000 0.254 484 G C 0.597 175.528 174.900 0.052 0.000 0.981 484 G CA 0.376 45.495 45.100 0.031 0.000 0.670 484 G HN 0.526 nan 8.290 nan 0.000 0.528 485 K N -0.103 120.334 120.400 0.062 0.000 4.447 485 K HA 0.687 5.007 4.320 0.000 0.000 0.186 485 K C 1.807 178.495 176.600 0.145 0.000 1.136 485 K CA 0.637 56.982 56.287 0.096 0.000 1.893 485 K CB -0.961 31.589 32.500 0.083 0.000 2.651 485 K HN 1.383 nan 8.250 nan 0.000 0.552 486 G N 0.164 109.077 108.800 0.189 0.000 2.564 486 G HA2 -0.035 3.925 3.960 0.000 0.000 0.273 486 G HA3 -0.035 3.925 3.960 0.000 0.000 0.273 486 G C 0.560 175.705 174.900 0.407 0.000 1.242 486 G CA 0.665 45.951 45.100 0.310 0.000 0.951 486 G HN 1.056 nan 8.290 nan 0.000 0.564 487 G N -1.342 107.670 108.800 0.354 0.000 2.553 487 G HA2 0.403 4.364 3.960 0.000 0.000 0.242 487 G HA3 0.403 4.364 3.960 0.000 0.000 0.242 487 G C 0.417 175.407 174.900 0.151 0.000 1.277 487 G CA 1.685 46.923 45.100 0.231 0.000 0.910 487 G HN 2.787 nan 8.290 nan 0.000 0.576 488 A N 0.989 123.684 122.820 -0.208 0.000 2.356 488 A HA 0.930 5.250 4.320 0.000 0.000 0.323 488 A C -2.114 174.852 177.584 -1.030 0.000 1.119 488 A CA -0.618 50.870 52.037 -0.916 0.000 0.790 488 A CB 1.719 20.309 19.000 -0.682 0.000 1.273 488 A HN 0.888 nan 8.150 nan 0.000 0.452 489 P HA 0.485 nan 4.420 nan 0.000 0.276 489 P C -1.001 175.937 177.300 -0.604 0.000 1.244 489 P CA -0.099 62.334 63.100 -1.112 0.000 0.801 489 P CB 1.126 31.924 31.700 -1.504 0.000 1.006 490 K N 0.019 120.221 120.400 -0.330 0.000 1.995 490 K HA 0.742 5.062 4.320 0.000 0.000 0.244 490 K C 0.721 177.246 176.600 -0.126 0.000 1.045 490 K CA -0.383 55.781 56.287 -0.205 0.000 0.905 490 K CB -0.496 31.927 32.500 -0.129 0.000 1.543 490 K HN 0.653 nan 8.250 nan 0.000 0.609 491 G N 0.623 109.383 108.800 -0.067 0.000 2.598 491 G HA2 -0.380 3.581 3.960 0.000 0.000 0.269 491 G HA3 -0.380 3.581 3.960 0.000 0.000 0.269 491 G C 0.762 175.662 174.900 -0.000 0.000 1.289 491 G CA 0.756 45.847 45.100 -0.016 0.000 0.926 491 G HN 0.666 nan 8.290 nan 0.000 0.567 492 K N -0.984 119.460 120.400 0.073 0.000 2.020 492 K HA -0.131 4.189 4.320 0.000 0.000 0.212 492 K C 2.766 179.442 176.600 0.127 0.000 1.050 492 K CA 2.202 58.581 56.287 0.153 0.000 0.929 492 K CB -0.340 32.318 32.500 0.263 0.000 0.714 492 K HN 0.380 nan 8.250 nan 0.000 0.443 493 L N 0.736 121.975 121.223 0.026 0.000 2.012 493 L HA -0.127 4.213 4.340 0.000 0.000 0.210 493 L C 2.209 178.886 176.870 -0.322 0.000 1.073 493 L CA 2.380 56.993 54.840 -0.379 0.000 0.748 493 L CB -1.140 40.676 42.059 -0.406 0.000 0.891 493 L HN 0.359 nan 8.230 nan 0.000 0.431 494 G N -1.361 107.273 108.800 -0.277 0.000 2.491 494 G HA2 -0.324 3.637 3.960 0.000 0.000 0.218 494 G HA3 -0.324 3.637 3.960 0.000 0.000 0.218 494 G C 1.481 176.260 174.900 -0.201 0.000 1.180 494 G CA 0.978 45.889 45.100 -0.314 0.000 0.774 494 G HN 0.502 nan 8.290 nan 0.000 0.562 495 E N 0.371 120.498 120.200 -0.122 0.000 2.077 495 E HA -0.011 4.340 4.350 0.000 0.000 0.193 495 E C 2.917 179.482 176.600 -0.058 0.000 0.989 495 E CA 0.901 57.260 56.400 -0.070 0.000 0.800 495 E CB -0.234 29.447 29.700 -0.033 0.000 0.746 495 E HN 0.402 nan 8.360 nan 0.000 0.452 496 A N 0.742 123.525 122.820 -0.061 0.000 1.908 496 A HA -0.205 4.115 4.320 0.000 0.000 0.218 496 A C 2.157 179.708 177.584 -0.054 0.000 1.181 496 A CA 1.288 53.300 52.037 -0.043 0.000 0.627 496 A CB -0.579 18.398 19.000 -0.039 0.000 0.818 496 A HN 0.183 nan 8.150 nan 0.000 0.445 497 I N -0.566 119.942 120.570 -0.103 0.000 2.286 497 I HA -0.187 3.983 4.170 0.000 0.000 0.245 497 I C 1.936 178.114 176.117 0.102 0.000 1.104 497 I CA 1.305 62.601 61.300 -0.006 0.000 1.397 497 I CB -0.324 37.506 38.000 -0.283 0.000 1.072 497 I HN 0.199 nan 8.210 nan 0.000 0.417 498 D N 0.872 121.276 120.400 0.008 0.000 2.097 498 D HA -0.197 4.443 4.640 0.000 0.000 0.195 498 D C 2.128 178.442 176.300 0.024 0.000 0.989 498 D CA 1.168 55.185 54.000 0.028 0.000 0.827 498 D CB -0.124 40.668 40.800 -0.014 0.000 0.966 498 D HN 0.152 nan 8.370 nan 0.000 0.456 499 K N 0.243 120.638 120.400 -0.009 0.000 2.026 499 K HA -0.146 4.174 4.320 0.000 0.000 0.208 499 K C 2.027 178.586 176.600 -0.069 0.000 1.048 499 K CA 1.196 57.465 56.287 -0.030 0.000 0.929 499 K CB 0.128 32.608 32.500 -0.032 0.000 0.713 499 K HN 0.211 nan 8.250 nan 0.000 0.439 500 Q N -1.088 118.635 119.800 -0.130 0.000 2.089 500 Q HA -0.060 4.280 4.340 0.000 0.000 0.195 500 Q C 1.821 177.557 176.000 -0.440 0.000 0.963 500 Q CA 1.154 56.747 55.803 -0.350 0.000 0.834 500 Q CB 0.083 28.459 28.738 -0.604 0.000 0.906 500 Q HN 0.288 nan 8.270 nan 0.000 0.452 501 F N -0.862 119.115 119.950 0.044 0.000 2.754 501 F HA 0.268 4.795 4.527 0.000 0.000 0.297 501 F C 1.579 177.413 175.800 0.057 0.000 1.122 501 F CA 0.711 58.765 58.000 0.089 0.000 1.400 501 F CB 0.678 39.791 39.000 0.189 0.000 1.117 501 F HN 0.238 nan 8.300 nan 0.000 0.587 502 G N 0.100 108.989 108.800 0.149 0.000 2.345 502 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 502 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 502 G C 0.293 175.246 174.900 0.088 0.000 1.058 502 G CA 0.097 45.252 45.100 0.092 0.000 0.632 502 G HN 0.808 nan 8.290 nan 0.000 0.508 503 S N -1.657 114.122 115.700 0.131 0.000 2.633 503 S HA 0.553 5.023 4.470 0.000 0.000 0.271 503 S C 0.197 174.883 174.600 0.144 0.000 1.112 503 S CA 0.414 58.675 58.200 0.101 0.000 0.828 503 S CB 0.561 63.793 63.200 0.054 0.000 1.086 503 S HN 1.353 nan 8.310 nan 0.000 0.461 504 F N 1.824 121.739 119.950 -0.059 0.000 2.171 504 F HA 0.118 4.645 4.527 0.000 0.000 0.300 504 F C 2.206 177.942 175.800 -0.107 0.000 1.090 504 F CA 1.999 59.938 58.000 -0.103 0.000 1.293 504 F CB -0.416 38.461 39.000 -0.204 0.000 1.013 504 F HN 0.717 nan 8.300 nan 0.000 0.486 505 E N 0.360 120.392 120.200 -0.280 0.000 2.106 505 E HA -0.208 4.142 4.350 0.000 0.000 0.192 505 E C 2.133 178.549 176.600 -0.306 0.000 0.984 505 E CA 1.050 57.211 56.400 -0.399 0.000 0.806 505 E CB -0.413 29.168 29.700 -0.200 0.000 0.750 505 E HN 0.239 nan 8.360 nan 0.000 0.458 506 K N 0.941 121.264 120.400 -0.128 0.000 2.057 506 K HA -0.132 4.188 4.320 0.000 0.000 0.207 506 K C 1.928 178.493 176.600 -0.058 0.000 1.049 506 K CA 0.861 57.122 56.287 -0.044 0.000 0.931 506 K CB -0.712 31.825 32.500 0.063 0.000 0.714 506 K HN 0.124 nan 8.250 nan 0.000 0.440 507 F N 1.293 121.107 119.950 -0.225 0.000 2.102 507 F HA -0.084 4.443 4.527 0.000 0.000 0.298 507 F C 1.580 177.116 175.800 -0.440 0.000 1.105 507 F CA 1.671 59.411 58.000 -0.434 0.000 1.239 507 F CB -0.201 38.455 39.000 -0.573 0.000 0.991 507 F HN -0.052 nan 8.300 nan 0.000 0.474 508 K N 0.251 120.047 120.400 -1.006 0.000 2.063 508 K HA -0.266 4.054 4.320 0.000 0.000 0.208 508 K C 2.160 178.471 176.600 -0.483 0.000 1.048 508 K CA 1.853 57.444 56.287 -1.159 0.000 0.928 508 K CB -0.438 31.126 32.500 -1.560 0.000 0.713 508 K HN 0.502 nan 8.250 nan 0.000 0.442 509 E N 1.390 121.373 120.200 -0.361 0.000 2.085 509 E HA -0.240 4.110 4.350 0.000 0.000 0.194 509 E C 1.664 178.202 176.600 -0.103 0.000 0.994 509 E CA 1.497 57.799 56.400 -0.164 0.000 0.801 509 E CB 0.122 29.749 29.700 -0.122 0.000 0.743 509 E HN 0.302 nan 8.360 nan 0.000 0.453 510 E N -0.525 119.596 120.200 -0.132 0.000 2.106 510 E HA -0.150 4.200 4.350 0.000 0.000 0.192 510 E C 1.836 178.401 176.600 -0.059 0.000 0.984 510 E CA 0.838 57.208 56.400 -0.051 0.000 0.806 510 E CB -0.177 29.544 29.700 0.035 0.000 0.750 510 E HN 0.317 nan 8.360 nan 0.000 0.458 511 F N 2.057 121.787 119.950 -0.367 0.000 2.134 511 F HA -0.191 4.336 4.527 0.000 0.000 0.299 511 F C 1.966 177.730 175.800 -0.061 0.000 1.097 511 F CA 1.156 58.990 58.000 -0.277 0.000 1.264 511 F CB 0.096 38.821 39.000 -0.459 0.000 1.001 511 F HN -0.035 nan 8.300 nan 0.000 0.479 512 N N -0.380 118.416 118.700 0.160 0.000 2.120 512 N HA -0.142 4.598 4.740 0.000 0.000 0.188 512 N C 1.757 177.269 175.510 0.003 0.000 1.024 512 N CA 1.936 55.065 53.050 0.131 0.000 0.852 512 N CB -0.998 37.586 38.487 0.162 0.000 1.003 512 N HN 0.233 nan 8.380 nan 0.000 0.424 513 T N 0.735 115.281 114.554 -0.014 0.000 2.867 513 T HA 0.014 4.364 4.350 0.000 0.000 0.268 513 T C 1.918 176.594 174.700 -0.040 0.000 1.057 513 T CA 1.110 63.197 62.100 -0.021 0.000 1.136 513 T CB -0.198 68.665 68.868 -0.008 0.000 0.874 513 T HN 0.330 nan 8.240 nan 0.000 0.466 514 A N 1.284 124.054 122.820 -0.084 0.000 1.930 514 A HA 0.190 4.510 4.320 0.000 0.000 0.217 514 A C 2.591 180.101 177.584 -0.124 0.000 1.175 514 A CA 1.654 53.626 52.037 -0.109 0.000 0.627 514 A CB -1.192 17.693 19.000 -0.191 0.000 0.815 514 A HN 0.496 nan 8.150 nan 0.000 0.443 515 G N -0.409 108.293 108.800 -0.164 0.000 2.402 515 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 515 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 515 G C 1.721 176.578 174.900 -0.072 0.000 1.162 515 G CA 1.923 46.949 45.100 -0.123 0.000 0.777 515 G HN 0.637 nan 8.290 nan 0.000 0.539 516 T N -0.590 113.931 114.554 -0.055 0.000 2.904 516 T HA -0.118 4.233 4.350 0.000 0.000 0.267 516 T C 2.349 177.049 174.700 0.001 0.000 1.059 516 T CA 2.020 64.099 62.100 -0.035 0.000 1.137 516 T CB -0.688 68.162 68.868 -0.031 0.000 0.879 516 T HN 0.362 nan 8.240 nan 0.000 0.467 517 T N -0.277 114.279 114.554 0.004 0.000 3.081 517 T HA 0.292 4.642 4.350 0.000 0.000 0.255 517 T C 0.762 175.498 174.700 0.060 0.000 1.113 517 T CA -0.373 61.748 62.100 0.035 0.000 1.082 517 T CB -0.572 68.308 68.868 0.020 0.000 0.939 517 T HN 0.400 nan 8.240 nan 0.000 0.506 518 L N 2.467 123.705 121.223 0.026 0.000 2.515 518 L HA 0.362 4.702 4.340 0.000 0.000 0.281 518 L C -0.419 176.482 176.870 0.053 0.000 1.131 518 L CA -0.933 53.926 54.840 0.032 0.000 0.905 518 L CB -0.086 41.962 42.059 -0.018 0.000 1.246 518 L HN 0.199 nan 8.230 nan 0.000 0.463 519 F N 5.924 125.840 119.950 -0.056 0.000 2.504 519 F HA 0.505 5.032 4.527 0.000 0.000 0.369 519 F C 0.958 176.696 175.800 -0.103 0.000 1.082 519 F CA 1.097 59.057 58.000 -0.066 0.000 1.216 519 F CB 0.264 39.235 39.000 -0.049 0.000 1.108 519 F HN 0.737 nan 8.300 nan 0.000 0.554 520 G N 3.480 111.845 108.800 -0.726 0.000 2.508 520 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 520 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 520 G C -0.815 173.777 174.900 -0.514 0.000 1.287 520 G CA -0.473 44.250 45.100 -0.628 0.000 0.916 520 G HN 0.837 nan 8.290 nan 0.000 0.574 521 S N 0.344 115.653 115.700 -0.653 0.000 2.586 521 S HA 0.821 5.291 4.470 0.000 0.000 0.274 521 S C 0.734 174.891 174.600 -0.738 0.000 1.281 521 S CA 0.833 58.413 58.200 -1.034 0.000 1.035 521 S CB 1.214 63.205 63.200 -2.015 0.000 0.962 521 S HN 2.261 nan 8.310 nan 0.000 0.512 522 G N 0.581 108.997 108.800 -0.640 0.000 2.323 522 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 522 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 522 G C -2.633 172.125 174.900 -0.236 0.000 1.278 522 G CA -0.929 44.088 45.100 -0.138 0.000 0.860 522 G HN 0.563 nan 8.290 nan 0.000 0.504 523 W N -0.792 120.561 121.300 0.089 0.000 2.915 523 W HA 0.630 5.290 4.660 0.000 0.000 0.337 523 W C -0.406 176.046 176.519 -0.112 0.000 1.102 523 W CA -0.840 56.457 57.345 -0.080 0.000 1.224 523 W CB 2.205 31.545 29.460 -0.200 0.000 1.416 523 W HN 0.424 nan 8.180 nan 0.000 0.503 524 V N 3.439 123.329 119.914 -0.040 0.000 2.394 524 V HA 0.564 4.684 4.120 0.000 0.000 0.282 524 V C -1.521 174.496 176.094 -0.128 0.000 1.031 524 V CA -0.668 61.518 62.300 -0.189 0.000 0.881 524 V CB 0.370 31.820 31.823 -0.622 0.000 0.982 524 V HN 0.629 nan 8.190 nan 0.000 0.451 525 W N 5.760 127.110 121.300 0.083 0.000 2.632 525 W HA 0.611 5.271 4.660 0.000 0.000 0.328 525 W C -0.556 176.194 176.519 0.384 0.000 1.044 525 W CA -0.736 56.753 57.345 0.239 0.000 1.225 525 W CB 1.980 31.536 29.460 0.161 0.000 1.396 525 W HN 0.503 nan 8.180 nan 0.000 0.499 526 L N 4.023 125.685 121.223 0.733 0.000 2.257 526 L HA 0.834 5.174 4.340 0.000 0.000 0.290 526 L C -0.276 176.852 176.870 0.430 0.000 1.044 526 L CA -0.213 54.978 54.840 0.585 0.000 0.810 526 L CB 0.235 42.516 42.059 0.369 0.000 1.193 526 L HN 0.439 nan 8.230 nan 0.000 0.425 527 A N 3.496 126.526 122.820 0.350 0.000 2.384 527 A HA 0.919 5.240 4.320 0.000 0.000 0.312 527 A C -0.687 177.030 177.584 0.222 0.000 1.113 527 A CA -0.096 52.086 52.037 0.241 0.000 0.779 527 A CB 1.581 20.674 19.000 0.155 0.000 1.307 527 A HN 0.853 nan 8.150 nan 0.000 0.436 528 S N 0.319 116.137 115.700 0.198 0.000 2.599 528 S HA 0.784 5.254 4.470 0.000 0.000 0.294 528 S C -1.000 173.678 174.600 0.130 0.000 1.094 528 S CA -0.481 57.852 58.200 0.221 0.000 0.931 528 S CB 1.786 65.207 63.200 0.367 0.000 1.093 528 S HN 0.911 nan 8.310 nan 0.000 0.488 529 D N 0.233 120.697 120.400 0.108 0.000 2.592 529 D HA 0.577 5.217 4.640 0.000 0.000 0.259 529 D C 1.297 177.611 176.300 0.023 0.000 1.144 529 D CA -0.505 53.528 54.000 0.054 0.000 1.080 529 D CB 0.853 41.682 40.800 0.048 0.000 1.225 529 D HN 0.611 nan 8.370 nan 0.000 0.619 530 A N -0.194 122.629 122.820 0.005 0.000 2.032 530 A HA -0.232 4.088 4.320 0.000 0.000 0.221 530 A C 1.636 179.205 177.584 -0.025 0.000 1.165 530 A CA 1.831 53.858 52.037 -0.017 0.000 0.645 530 A CB -1.009 17.984 19.000 -0.012 0.000 0.807 530 A HN 0.582 nan 8.150 nan 0.000 0.453 531 N N -1.260 117.438 118.700 -0.004 0.000 2.295 531 N HA 0.280 5.020 4.740 0.000 0.000 0.221 531 N C 0.930 176.448 175.510 0.014 0.000 1.129 531 N CA 0.957 54.005 53.050 -0.003 0.000 0.836 531 N CB -0.031 38.460 38.487 0.007 0.000 1.040 531 N HN 0.493 nan 8.380 nan 0.000 0.494 532 G N 0.599 109.408 108.800 0.014 0.000 2.196 532 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 532 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 532 G C 0.306 175.352 174.900 0.244 0.000 0.975 532 G CA 0.752 45.918 45.100 0.111 0.000 0.648 532 G HN 0.516 nan 8.290 nan 0.000 0.538 533 K N 0.661 121.143 120.400 0.137 0.000 2.416 533 K HA 0.526 4.846 4.320 0.000 0.000 0.283 533 K C 0.774 177.465 176.600 0.151 0.000 1.037 533 K CA -0.294 56.057 56.287 0.107 0.000 0.995 533 K CB 0.100 32.636 32.500 0.060 0.000 0.938 533 K HN 0.274 nan 8.250 nan 0.000 0.475 534 L N 3.525 124.832 121.223 0.139 0.000 2.357 534 L HA 0.434 4.774 4.340 0.000 0.000 0.273 534 L C -0.164 176.859 176.870 0.254 0.000 1.080 534 L CA -0.640 54.326 54.840 0.210 0.000 0.803 534 L CB 1.618 43.819 42.059 0.237 0.000 1.174 534 L HN 0.845 nan 8.230 nan 0.000 0.443 535 S N 1.677 117.574 115.700 0.328 0.000 2.536 535 S HA 0.640 5.110 4.470 0.000 0.000 0.271 535 S C -0.882 173.973 174.600 0.425 0.000 1.134 535 S CA -0.816 57.588 58.200 0.340 0.000 0.897 535 S CB 1.666 64.995 63.200 0.215 0.000 1.094 535 S HN 0.430 nan 8.310 nan 0.000 0.473 536 I N 2.464 123.299 120.570 0.441 0.000 2.312 536 I HA 0.341 4.512 4.170 0.000 0.000 0.290 536 I C -0.285 175.990 176.117 0.263 0.000 1.008 536 I CA -0.262 61.283 61.300 0.408 0.000 1.226 536 I CB 0.995 39.223 38.000 0.380 0.000 1.371 536 I HN 0.616 nan 8.210 nan 0.000 0.468 537 E N 6.993 127.355 120.200 0.271 0.000 2.158 537 E HA 0.359 4.710 4.350 0.000 0.000 0.271 537 E C -0.927 175.808 176.600 0.227 0.000 0.911 537 E CA -0.836 55.699 56.400 0.226 0.000 0.767 537 E CB 2.136 31.969 29.700 0.223 0.000 1.120 537 E HN 0.396 nan 8.360 nan 0.000 0.405 538 K N 2.263 122.758 120.400 0.159 0.000 2.262 538 K HA 0.214 4.534 4.320 0.000 0.000 0.282 538 K C -0.216 176.511 176.600 0.212 0.000 1.066 538 K CA -0.336 56.037 56.287 0.144 0.000 0.901 538 K CB 1.037 33.583 32.500 0.077 0.000 1.089 538 K HN 0.236 nan 8.250 nan 0.000 0.476 539 E N 4.889 125.282 120.200 0.321 0.000 2.141 539 E HA 0.212 4.562 4.350 0.000 0.000 0.259 539 E C -2.470 174.337 176.600 0.344 0.000 0.883 539 E CA -2.260 54.355 56.400 0.359 0.000 0.744 539 E CB 1.385 31.404 29.700 0.532 0.000 1.150 539 E HN 0.392 nan 8.360 nan 0.000 0.420 540 P HA 0.014 nan 4.420 nan 0.000 0.271 540 P C 0.373 177.832 177.300 0.264 0.000 1.218 540 P CA -0.105 63.093 63.100 0.165 0.000 0.780 540 P CB 0.883 32.646 31.700 0.104 0.000 0.901 541 N N 1.412 120.216 118.700 0.174 0.000 2.057 541 N HA -0.299 4.441 4.740 0.000 0.000 0.158 541 N C 0.965 176.962 175.510 0.812 0.000 0.489 541 N CA 2.690 55.966 53.050 0.378 0.000 1.377 541 N CB -2.017 36.641 38.487 0.286 0.000 1.348 541 N HN 0.620 nan 8.380 nan 0.000 0.413 542 A N 0.997 124.176 122.820 0.598 0.000 2.500 542 A HA 0.550 4.870 4.320 0.000 0.000 0.267 542 A C 1.003 178.771 177.584 0.307 0.000 1.290 542 A CA 0.641 52.946 52.037 0.447 0.000 0.928 542 A CB -0.449 18.641 19.000 0.150 0.000 1.066 542 A HN 0.697 nan 8.150 nan 0.000 0.516 543 G N 0.146 109.197 108.800 0.419 0.000 2.554 543 G HA2 0.337 4.297 3.960 0.000 0.000 0.238 543 G HA3 0.337 4.297 3.960 0.000 0.000 0.238 543 G C -0.333 174.685 174.900 0.197 0.000 1.259 543 G CA -0.054 45.236 45.100 0.316 0.000 0.843 543 G HN 0.509 nan 8.290 nan 0.000 0.582 544 N N 0.791 119.479 118.700 -0.019 0.000 2.369 544 N HA 0.388 5.128 4.740 0.000 0.000 0.287 544 N C -1.603 173.628 175.510 -0.464 0.000 1.067 544 N CA -1.566 51.225 53.050 -0.431 0.000 0.888 544 N CB 2.618 40.887 38.487 -0.363 0.000 1.616 544 N HN 0.152 nan 8.380 nan 0.000 0.482 545 P HA -0.164 nan 4.420 nan 0.000 0.220 545 P C 1.410 178.549 177.300 -0.268 0.000 1.144 545 P CA 1.095 63.949 63.100 -0.410 0.000 0.800 545 P CB -0.011 31.427 31.700 -0.437 0.000 0.772 546 V N -0.553 119.177 119.914 -0.306 0.000 2.469 546 V HA -0.230 3.890 4.120 0.000 0.000 0.251 546 V C 2.732 178.765 176.094 -0.100 0.000 1.064 546 V CA 2.058 64.253 62.300 -0.175 0.000 1.066 546 V CB -1.864 29.862 31.823 -0.163 0.000 0.667 546 V HN -0.002 nan 8.190 nan 0.000 0.461 547 R N 1.600 122.048 120.500 -0.087 0.000 2.170 547 R HA -0.150 4.190 4.340 0.000 0.000 0.242 547 R C 2.089 178.366 176.300 -0.038 0.000 1.145 547 R CA 1.923 58.001 56.100 -0.038 0.000 0.984 547 R CB -0.253 30.037 30.300 -0.016 0.000 0.869 547 R HN 0.674 nan 8.270 nan 0.000 0.455 548 K N -1.234 119.136 120.400 -0.050 0.000 2.404 548 K HA 0.192 4.513 4.320 0.000 0.000 0.194 548 K C 0.748 177.330 176.600 -0.029 0.000 1.023 548 K CA 0.634 56.901 56.287 -0.032 0.000 1.094 548 K CB 0.826 33.310 32.500 -0.027 0.000 0.841 548 K HN 0.384 nan 8.250 nan 0.000 0.523 549 G N 1.910 110.686 108.800 -0.040 0.000 2.132 549 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 549 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 549 G C 0.013 174.894 174.900 -0.032 0.000 0.989 549 G CA -0.188 44.894 45.100 -0.031 0.000 0.676 549 G HN 0.167 nan 8.290 nan 0.000 0.522 550 L N -0.050 121.143 121.223 -0.050 0.000 2.439 550 L HA 0.408 4.748 4.340 0.000 0.000 0.259 550 L C 0.769 177.607 176.870 -0.054 0.000 1.129 550 L CA -0.782 54.035 54.840 -0.038 0.000 0.803 550 L CB 0.928 42.962 42.059 -0.041 0.000 1.161 550 L HN 0.172 nan 8.230 nan 0.000 0.462 551 N N 2.293 120.987 118.700 -0.010 0.000 2.457 551 N HA 0.279 5.019 4.740 0.000 0.000 0.250 551 N C -2.478 173.049 175.510 0.028 0.000 0.982 551 N CA -1.425 51.630 53.050 0.007 0.000 0.941 551 N CB 1.583 40.101 38.487 0.051 0.000 1.120 551 N HN 0.251 nan 8.380 nan 0.000 0.505 552 P HA 0.087 nan 4.420 nan 0.000 0.275 552 P C 0.531 177.963 177.300 0.220 0.000 1.276 552 P CA -0.077 63.053 63.100 0.049 0.000 0.782 552 P CB 1.014 32.616 31.700 -0.163 0.000 0.851 553 L N 3.002 124.394 121.223 0.283 0.000 2.200 553 L HA 0.224 4.565 4.340 0.000 0.000 0.200 553 L C 1.096 178.071 176.870 0.174 0.000 1.072 553 L CA 0.837 55.811 54.840 0.224 0.000 0.787 553 L CB -0.094 42.091 42.059 0.210 0.000 0.957 553 L HN 0.320 nan 8.230 nan 0.000 0.459 554 L N -1.681 119.672 121.223 0.216 0.000 2.582 554 L HA 0.569 4.909 4.340 0.000 0.000 0.257 554 L C -1.026 175.871 176.870 0.045 0.000 0.974 554 L CA 0.004 54.862 54.840 0.030 0.000 0.851 554 L CB 2.472 44.453 42.059 -0.129 0.000 1.424 554 L HN -0.200 nan 8.230 nan 0.000 0.412 555 T N 2.647 117.119 114.554 -0.135 0.000 2.933 555 T HA 0.701 5.052 4.350 0.000 0.000 0.305 555 T C -1.831 173.032 174.700 0.272 0.000 1.092 555 T CA -0.229 61.715 62.100 -0.260 0.000 1.008 555 T CB 0.617 68.723 68.868 -1.271 0.000 1.102 555 T HN 0.364 nan 8.240 nan 0.000 0.469 556 F N 3.046 123.032 119.950 0.060 0.000 2.444 556 F HA 0.416 4.943 4.527 0.000 0.000 0.342 556 F C 0.421 176.203 175.800 -0.029 0.000 1.121 556 F CA -1.786 56.294 58.000 0.133 0.000 0.997 556 F CB 1.529 40.553 39.000 0.040 0.000 1.130 556 F HN 0.528 nan 8.300 nan 0.000 0.454 557 D N 2.635 123.042 120.400 0.013 0.000 2.317 557 D HA 0.267 4.907 4.640 0.000 0.000 0.252 557 D C 0.522 176.640 176.300 -0.303 0.000 1.174 557 D CA 0.009 53.578 54.000 -0.717 0.000 0.866 557 D CB 1.334 41.378 40.800 -1.261 0.000 1.127 557 D HN 0.322 nan 8.370 nan 0.000 0.467 558 V N 1.390 121.120 119.914 -0.307 0.000 3.319 558 V HA 0.389 4.509 4.120 0.000 0.000 0.317 558 V C 0.269 176.272 176.094 -0.152 0.000 1.411 558 V CA -0.963 61.291 62.300 -0.077 0.000 1.112 558 V CB -1.147 30.635 31.823 -0.068 0.000 1.031 558 V HN 0.292 nan 8.190 nan 0.000 0.448 559 W N 1.797 122.715 121.300 -0.637 0.000 2.193 559 W HA 0.294 4.955 4.660 0.000 0.000 0.338 559 W C 1.571 177.603 176.519 -0.811 0.000 1.310 559 W CA 0.274 57.184 57.345 -0.725 0.000 1.243 559 W CB 0.446 29.267 29.460 -1.065 0.000 1.165 559 W HN 0.257 nan 8.180 nan 0.000 0.566 560 E N 0.841 120.731 120.200 -0.515 0.000 2.209 560 E HA -0.285 4.066 4.350 0.000 0.000 0.196 560 E C 1.983 178.103 176.600 -0.800 0.000 0.993 560 E CA 1.526 57.450 56.400 -0.794 0.000 0.819 560 E CB -0.257 29.142 29.700 -0.502 0.000 0.745 560 E HN 0.654 nan 8.360 nan 0.000 0.477 561 H N -0.485 118.305 119.070 -0.466 0.000 2.489 561 H HA 0.087 4.644 4.556 0.000 0.000 0.293 561 H C 1.858 176.826 175.328 -0.600 0.000 1.066 561 H CA 0.837 56.583 56.048 -0.503 0.000 1.305 561 H CB -0.072 29.278 29.762 -0.687 0.000 1.386 561 H HN 0.115 nan 8.280 nan 0.000 0.551 562 A N 1.112 123.545 122.820 -0.646 0.000 2.067 562 A HA -0.124 4.196 4.320 0.000 0.000 0.219 562 A C 1.493 178.956 177.584 -0.202 0.000 1.158 562 A CA 1.269 53.088 52.037 -0.363 0.000 0.661 562 A CB -0.633 18.242 19.000 -0.209 0.000 0.801 562 A HN 0.783 nan 8.150 nan 0.000 0.452 563 Y N -7.657 112.450 120.300 -0.322 0.000 2.648 563 Y HA 0.360 4.911 4.550 0.000 0.000 0.270 563 Y C 1.402 177.264 175.900 -0.064 0.000 1.043 563 Y CA -0.672 57.215 58.100 -0.354 0.000 1.238 563 Y CB -0.351 37.547 38.460 -0.937 0.000 1.385 563 Y HN 0.010 nan 8.280 nan 0.000 0.569 564 Y N 1.769 121.844 120.300 -0.375 0.000 2.256 564 Y HA -0.160 4.391 4.550 0.000 0.000 0.288 564 Y C 1.973 177.843 175.900 -0.049 0.000 1.155 564 Y CA 1.976 59.971 58.100 -0.174 0.000 1.203 564 Y CB -0.094 38.197 38.460 -0.282 0.000 0.980 564 Y HN 0.253 nan 8.280 nan 0.000 0.530 565 L N -1.647 119.592 121.223 0.027 0.000 2.141 565 L HA -0.217 4.123 4.340 0.000 0.000 0.209 565 L C 2.083 178.919 176.870 -0.056 0.000 1.094 565 L CA 1.748 56.584 54.840 -0.007 0.000 0.763 565 L CB -0.541 41.524 42.059 0.010 0.000 0.908 565 L HN 0.154 nan 8.230 nan 0.000 0.437 566 T N -2.469 112.056 114.554 -0.047 0.000 3.033 566 T HA -0.002 4.349 4.350 0.000 0.000 0.248 566 T C 1.216 175.708 174.700 -0.346 0.000 1.040 566 T CA 0.682 62.664 62.100 -0.197 0.000 1.133 566 T CB 0.062 68.791 68.868 -0.232 0.000 0.895 566 T HN 0.192 nan 8.240 nan 0.000 0.465 567 Y N 0.869 121.117 120.300 -0.086 0.000 2.442 567 Y HA 0.286 4.837 4.550 0.000 0.000 0.250 567 Y C 1.337 177.099 175.900 -0.231 0.000 1.113 567 Y CA -0.797 57.242 58.100 -0.101 0.000 1.273 567 Y CB 0.099 38.539 38.460 -0.034 0.000 1.138 567 Y HN 0.051 nan 8.280 nan 0.000 0.522 568 Q N 0.091 119.652 119.800 -0.398 0.000 1.802 568 Q HA -0.410 3.930 4.340 0.000 0.000 0.387 568 Q C 1.158 176.808 176.000 -0.584 0.000 0.822 568 Q CA 2.157 57.242 55.803 -1.197 0.000 0.840 568 Q CB -1.239 27.088 28.738 -0.685 0.000 3.553 568 Q HN 0.674 nan 8.270 nan 0.000 0.735 569 N N -0.040 118.536 118.700 -0.207 0.000 2.512 569 N HA -0.068 4.672 4.740 0.000 0.000 0.183 569 N C 0.071 175.622 175.510 0.069 0.000 1.073 569 N CA 0.783 53.902 53.050 0.116 0.000 0.911 569 N CB -0.046 38.510 38.487 0.115 0.000 0.964 569 N HN 0.228 nan 8.380 nan 0.000 0.447 570 R N 1.120 121.630 120.500 0.017 0.000 4.576 570 R HA 0.110 4.450 4.340 0.000 0.000 0.185 570 R C 1.136 177.321 176.300 -0.190 0.000 1.837 570 R CA -0.243 55.844 56.100 -0.021 0.000 1.520 570 R CB -0.020 30.313 30.300 0.056 0.000 1.403 570 R HN 0.359 nan 8.270 nan 0.000 0.831 571 R N 1.349 121.655 120.500 -0.323 0.000 2.081 571 R HA -0.191 4.150 4.340 0.000 0.000 0.235 571 R C 1.807 177.839 176.300 -0.447 0.000 1.131 571 R CA 1.747 57.412 56.100 -0.725 0.000 0.960 571 R CB -0.089 29.899 30.300 -0.520 0.000 0.856 571 R HN 0.478 nan 8.270 nan 0.000 0.436 572 A N 1.416 124.096 122.820 -0.235 0.000 1.883 572 A HA -0.217 4.104 4.320 0.000 0.000 0.217 572 A C 1.662 179.151 177.584 -0.158 0.000 1.186 572 A CA 2.036 53.985 52.037 -0.147 0.000 0.624 572 A CB -0.597 18.359 19.000 -0.073 0.000 0.822 572 A HN 0.413 nan 8.150 nan 0.000 0.444 573 D N -1.588 118.725 120.400 -0.146 0.000 2.117 573 D HA -0.136 4.504 4.640 0.000 0.000 0.197 573 D C 1.738 177.838 176.300 -0.332 0.000 0.987 573 D CA 1.730 55.672 54.000 -0.098 0.000 0.829 573 D CB -0.592 40.261 40.800 0.090 0.000 0.961 573 D HN 0.744 nan 8.370 nan 0.000 0.460 574 H N 0.749 119.281 119.070 -0.897 0.000 2.319 574 H HA -0.041 4.515 4.556 0.000 0.000 0.299 574 H C 2.117 177.015 175.328 -0.716 0.000 1.092 574 H CA 1.388 56.619 56.048 -1.361 0.000 1.302 574 H CB -0.426 28.482 29.762 -1.423 0.000 1.373 574 H HN 0.055 nan 8.280 nan 0.000 0.497 575 L N 0.370 121.225 121.223 -0.613 0.000 2.017 575 L HA -0.178 4.163 4.340 0.000 0.000 0.208 575 L C 2.705 179.404 176.870 -0.286 0.000 1.073 575 L CA 1.863 56.403 54.840 -0.499 0.000 0.745 575 L CB -0.621 41.366 42.059 -0.121 0.000 0.894 575 L HN 0.334 nan 8.230 nan 0.000 0.432 576 K N 0.127 120.490 120.400 -0.062 0.000 2.218 576 K HA -0.233 4.087 4.320 0.000 0.000 0.205 576 K C 1.269 177.958 176.600 0.148 0.000 1.046 576 K CA 1.895 58.285 56.287 0.172 0.000 0.933 576 K CB -0.021 32.523 32.500 0.075 0.000 0.728 576 K HN 0.304 nan 8.250 nan 0.000 0.454 577 D N 0.588 120.913 120.400 -0.125 0.000 2.271 577 D HA -0.010 4.630 4.640 0.000 0.000 0.206 577 D C 1.897 178.038 176.300 -0.264 0.000 0.967 577 D CA 0.404 54.334 54.000 -0.117 0.000 0.867 577 D CB 0.068 40.825 40.800 -0.072 0.000 0.960 577 D HN 0.210 nan 8.370 nan 0.000 0.509 578 L N -0.539 120.299 121.223 -0.641 0.000 2.191 578 L HA -0.125 4.216 4.340 0.000 0.000 0.212 578 L C 2.014 178.637 176.870 -0.413 0.000 1.103 578 L CA 0.844 55.195 54.840 -0.814 0.000 0.769 578 L CB -0.359 40.767 42.059 -1.555 0.000 0.908 578 L HN 0.135 nan 8.230 nan 0.000 0.438 579 W N 0.000 121.283 121.300 -0.029 0.000 2.331 579 W HA -0.258 4.402 4.660 0.000 0.000 0.291 579 W C 2.843 179.461 176.519 0.166 0.000 1.214 579 W CA 1.121 58.593 57.345 0.211 0.000 1.228 579 W CB -0.633 28.975 29.460 0.247 0.000 1.135 579 W HN 0.226 nan 8.180 nan 0.000 0.537 580 S N 0.443 116.289 115.700 0.243 0.000 2.481 580 S HA -0.105 4.365 4.470 0.000 0.000 0.231 580 S C 1.326 175.972 174.600 0.076 0.000 0.996 580 S CA 1.195 59.493 58.200 0.164 0.000 0.942 580 S CB -0.939 62.316 63.200 0.092 0.000 0.768 580 S HN 0.503 nan 8.310 nan 0.000 0.520 581 I N -1.527 119.038 120.570 -0.008 0.000 4.025 581 I HA 0.415 4.586 4.170 0.000 0.000 0.336 581 I C -0.275 175.897 176.117 0.093 0.000 1.390 581 I CA -0.596 60.674 61.300 -0.050 0.000 1.099 581 I CB 0.332 38.166 38.000 -0.276 0.000 1.049 581 I HN -0.092 nan 8.210 nan 0.000 0.394 582 V N 2.894 122.868 119.914 0.101 0.000 2.508 582 V HA 0.067 4.187 4.120 0.000 0.000 0.281 582 V C -0.085 175.876 176.094 -0.222 0.000 1.041 582 V CA 0.214 62.473 62.300 -0.068 0.000 1.016 582 V CB 0.826 32.471 31.823 -0.297 0.000 0.984 582 V HN 0.254 nan 8.190 nan 0.000 0.478 583 D N 4.329 124.603 120.400 -0.210 0.000 2.441 583 D HA 0.145 4.785 4.640 0.000 0.000 0.221 583 D C 0.598 176.796 176.300 -0.169 0.000 1.156 583 D CA -0.350 53.585 54.000 -0.108 0.000 0.896 583 D CB 0.474 41.260 40.800 -0.023 0.000 1.028 583 D HN 0.550 nan 8.370 nan 0.000 0.509 584 W N 2.057 123.389 121.300 0.053 0.000 2.421 584 W HA -0.107 4.553 4.660 0.000 0.000 0.270 584 W C 1.546 178.070 176.519 0.009 0.000 1.233 584 W CA 0.033 57.388 57.345 0.017 0.000 1.226 584 W CB 0.259 29.701 29.460 -0.030 0.000 1.121 584 W HN 0.373 nan 8.180 nan 0.000 0.579 585 D N 0.143 120.653 120.400 0.183 0.000 2.117 585 D HA -0.154 4.486 4.640 0.000 0.000 0.198 585 D C 2.011 178.368 176.300 0.094 0.000 0.982 585 D CA 1.381 55.456 54.000 0.126 0.000 0.828 585 D CB -0.631 40.224 40.800 0.091 0.000 0.967 585 D HN 0.157 nan 8.370 nan 0.000 0.464 586 I N 0.216 120.818 120.570 0.053 0.000 2.353 586 I HA -0.181 3.989 4.170 0.000 0.000 0.248 586 I C 2.310 178.448 176.117 0.036 0.000 1.119 586 I CA 0.446 61.764 61.300 0.030 0.000 1.417 586 I CB 0.011 38.007 38.000 -0.007 0.000 1.078 586 I HN -0.125 nan 8.210 nan 0.000 0.421 587 V N 0.544 120.469 119.914 0.019 0.000 2.358 587 V HA -0.258 3.862 4.120 0.000 0.000 0.246 587 V C 2.282 178.476 176.094 0.167 0.000 1.047 587 V CA 1.854 64.187 62.300 0.054 0.000 1.035 587 V CB -0.631 31.180 31.823 -0.020 0.000 0.658 587 V HN 0.414 nan 8.190 nan 0.000 0.452 588 E N 0.665 120.990 120.200 0.209 0.000 2.204 588 E HA -0.182 4.168 4.350 0.000 0.000 0.195 588 E C 2.274 178.990 176.600 0.192 0.000 0.990 588 E CA 1.442 57.969 56.400 0.212 0.000 0.821 588 E CB -0.214 29.591 29.700 0.176 0.000 0.750 588 E HN 0.737 nan 8.360 nan 0.000 0.477 589 S N 0.381 116.163 115.700 0.137 0.000 2.481 589 S HA -0.058 4.412 4.470 0.000 0.000 0.231 589 S C 1.778 176.440 174.600 0.103 0.000 0.996 589 S CA 0.443 58.704 58.200 0.103 0.000 0.942 589 S CB 0.047 63.291 63.200 0.073 0.000 0.768 589 S HN 0.138 nan 8.310 nan 0.000 0.520 590 R N -1.199 119.379 120.500 0.131 0.000 2.210 590 R HA 0.269 4.609 4.340 0.000 0.000 0.203 590 R C 0.568 176.973 176.300 0.176 0.000 1.010 590 R CA 0.147 56.323 56.100 0.127 0.000 1.008 590 R CB -0.105 30.270 30.300 0.124 0.000 0.923 590 R HN 0.499 nan 8.270 nan 0.000 0.469 591 Y N 0.000 120.336 120.300 0.060 0.000 2.660 591 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 591 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 591 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 591 Y HN 0.000 nan 8.280 nan 0.000 0.758