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 2as5_1_N DATA FIRST_RESID 392 DATA SEQUENCE ASLPPLEWPL SSQSGSYELR IEVQPKPHHR AHYETEGSRG AVKAPTGGHP DATA SEQUENCE VVQLHGYMEN KPLGLQIFIG TADERILKPH AFYQVHRITG KTVTTTSYEK DATA SEQUENCE IVGNTKVLEI PLEPKNNMRA TIDCAGILKL RNADIELRKG ETDIGRKNTR DATA SEQUENCE VRLVFRVHIP ESSGRIVSLQ TASNPIECSQ RSAHELPMVE RQDTDSCLVY DATA SEQUENCE GGQQMILTGQ NFTSESKVVF TEKTTDGQQI WEMEATVDKD KSQPNMLFVE DATA SEQUENCE IPEYRNKHIR TPVKVNFYVI NGKRKRSQPQ HFTYHPV 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 392 A HA 0.000 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.549 177.584 -0.058 0.000 1.274 392 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 392 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 393 S N -0.312 115.336 115.700 -0.087 0.000 2.758 393 S HA 0.871 5.334 4.470 -0.012 0.000 0.292 393 S C -0.444 174.063 174.600 -0.156 0.000 1.131 393 S CA -0.643 57.449 58.200 -0.180 0.000 0.997 393 S CB 1.285 64.250 63.200 -0.392 0.000 1.111 393 S HN 0.580 nan 8.310 nan 0.000 0.552 394 L N 1.521 122.626 121.223 -0.197 0.000 2.529 394 L HA 0.492 4.825 4.340 -0.012 0.000 0.258 394 L C -2.701 174.061 176.870 -0.180 0.000 1.032 394 L CA -0.878 53.869 54.840 -0.154 0.000 0.899 394 L CB 1.887 43.865 42.059 -0.136 0.000 1.174 394 L HN 0.649 nan 8.230 nan 0.000 0.458 395 P HA 0.342 nan 4.420 nan 0.000 0.199 395 P C -2.813 174.483 177.300 -0.007 0.000 1.744 395 P CA -1.210 61.841 63.100 -0.083 0.000 1.454 395 P CB 1.594 33.281 31.700 -0.022 0.000 1.330 396 P HA -0.005 nan 4.420 nan 0.000 0.263 396 P C 0.949 178.291 177.300 0.070 0.000 1.195 396 P CA -0.269 62.855 63.100 0.041 0.000 0.762 396 P CB 1.029 32.790 31.700 0.102 0.000 0.799 397 L N 3.105 124.297 121.223 -0.052 0.000 2.357 397 L HA -0.205 4.128 4.340 -0.012 0.000 0.220 397 L C 1.861 178.775 176.870 0.072 0.000 1.123 397 L CA 1.904 56.672 54.840 -0.120 0.000 0.782 397 L CB -1.415 40.378 42.059 -0.444 0.000 0.910 397 L HN 0.411 nan 8.230 nan 0.000 0.442 398 E N -2.656 117.604 120.200 0.101 0.000 2.479 398 E HA -0.062 4.281 4.350 -0.012 0.000 0.193 398 E C 0.417 177.101 176.600 0.140 0.000 1.049 398 E CA -0.149 56.318 56.400 0.111 0.000 0.870 398 E CB -0.084 29.657 29.700 0.069 0.000 0.944 398 E HN 0.290 nan 8.360 nan 0.000 0.492 399 W N 4.159 125.480 121.300 0.034 0.000 2.316 399 W HA 0.219 4.873 4.660 -0.011 0.000 0.311 399 W C -2.303 174.250 176.519 0.057 0.000 1.217 399 W CA -2.519 54.849 57.345 0.038 0.000 1.199 399 W CB 0.719 30.197 29.460 0.030 0.000 1.202 399 W HN -0.035 nan 8.180 nan 0.000 0.528 400 P HA 0.230 nan 4.420 nan 0.000 0.269 400 P C -1.206 176.245 177.300 0.252 0.000 1.209 400 P CA 0.233 63.360 63.100 0.045 0.000 0.776 400 P CB 1.511 33.146 31.700 -0.108 0.000 0.876 401 L N 1.148 122.487 121.223 0.193 0.000 2.482 401 L HA 0.267 4.600 4.340 -0.012 0.000 0.263 401 L C 0.605 177.555 176.870 0.134 0.000 0.957 401 L CA -0.803 54.156 54.840 0.199 0.000 0.836 401 L CB 2.236 44.421 42.059 0.211 0.000 1.324 401 L HN 0.424 nan 8.230 nan 0.000 0.406 402 S N -0.234 115.539 115.700 0.122 0.000 2.614 402 S HA 0.160 4.624 4.470 -0.012 0.000 0.265 402 S C 1.034 175.691 174.600 0.095 0.000 1.303 402 S CA -0.025 58.231 58.200 0.094 0.000 1.000 402 S CB 1.461 64.713 63.200 0.086 0.000 0.935 402 S HN 0.729 nan 8.310 nan 0.000 0.551 403 S N -0.271 115.476 115.700 0.079 0.000 2.562 403 S HA 0.118 4.581 4.470 -0.012 0.000 0.221 403 S C 0.394 175.044 174.600 0.083 0.000 0.975 403 S CA -0.162 58.084 58.200 0.076 0.000 0.918 403 S CB -0.856 62.380 63.200 0.059 0.000 0.772 403 S HN 0.939 nan 8.310 nan 0.000 0.531 404 Q N -0.873 118.982 119.800 0.091 0.000 2.472 404 Q HA 0.735 5.068 4.340 -0.012 0.000 0.281 404 Q C -1.835 174.233 176.000 0.112 0.000 0.997 404 Q CA -0.955 54.913 55.803 0.108 0.000 0.828 404 Q CB 1.463 30.252 28.738 0.084 0.000 1.443 404 Q HN 0.039 nan 8.270 nan 0.000 0.390 405 S N -0.003 115.781 115.700 0.139 0.000 2.584 405 S HA 0.742 5.205 4.470 -0.012 0.000 0.280 405 S C -0.056 174.600 174.600 0.093 0.000 1.162 405 S CA 0.015 58.287 58.200 0.119 0.000 0.951 405 S CB 1.402 64.689 63.200 0.145 0.000 1.108 405 S HN 1.422 nan 8.310 nan 0.000 0.464 406 G N 2.645 111.456 108.800 0.019 0.000 2.527 406 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.268 406 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.268 406 G C 0.945 175.765 174.900 -0.133 0.000 1.175 406 G CA 0.486 45.540 45.100 -0.077 0.000 0.962 406 G HN 1.230 nan 8.290 nan 0.000 0.560 407 S N -0.473 115.031 115.700 -0.326 0.000 2.593 407 S HA 0.353 4.816 4.470 -0.012 0.000 0.217 407 S C 0.583 175.089 174.600 -0.155 0.000 0.966 407 S CA 0.685 58.733 58.200 -0.253 0.000 0.914 407 S CB -0.249 62.775 63.200 -0.295 0.000 0.776 407 S HN 0.465 nan 8.310 nan 0.000 0.523 408 Y N 2.021 122.378 120.300 0.096 0.000 2.307 408 Y HA 0.658 5.201 4.550 -0.012 0.000 0.324 408 Y C 0.409 176.367 175.900 0.097 0.000 1.238 408 Y CA -1.541 56.628 58.100 0.114 0.000 1.280 408 Y CB 0.516 39.042 38.460 0.110 0.000 1.248 408 Y HN 0.139 nan 8.280 nan 0.000 0.508 409 E N 1.991 122.359 120.200 0.280 0.000 2.307 409 E HA 0.287 4.630 4.350 -0.012 0.000 0.280 409 E C -2.024 174.638 176.600 0.103 0.000 0.900 409 E CA -0.844 55.644 56.400 0.147 0.000 0.790 409 E CB 1.379 31.122 29.700 0.072 0.000 1.261 409 E HN 0.578 nan 8.360 nan 0.000 0.405 410 L N 5.622 126.885 121.223 0.067 0.000 2.422 410 L HA 0.351 4.684 4.340 -0.012 0.000 0.256 410 L C 0.168 177.038 176.870 0.000 0.000 1.202 410 L CA 0.068 54.926 54.840 0.030 0.000 1.119 410 L CB -0.397 41.685 42.059 0.037 0.000 1.383 410 L HN 0.501 nan 8.230 nan 0.000 0.411 411 R N 2.727 123.209 120.500 -0.030 0.000 2.919 411 R HA 0.282 4.615 4.340 -0.012 0.000 0.284 411 R C -0.006 176.254 176.300 -0.066 0.000 1.104 411 R CA -0.044 56.023 56.100 -0.056 0.000 1.207 411 R CB 0.601 30.843 30.300 -0.096 0.000 1.162 411 R HN 0.600 nan 8.270 nan 0.000 0.561 412 I N 1.344 121.880 120.570 -0.056 0.000 2.901 412 I HA 0.032 4.195 4.170 -0.012 0.000 0.289 412 I C 0.480 176.571 176.117 -0.044 0.000 1.553 412 I CA -0.243 61.019 61.300 -0.063 0.000 0.829 412 I CB 0.299 38.308 38.000 0.016 0.000 1.840 412 I HN 0.572 nan 8.210 nan 0.000 0.606 413 E N 1.507 121.673 120.200 -0.056 0.000 2.024 413 E HA -0.185 4.158 4.350 -0.012 0.000 0.236 413 E C 0.777 177.364 176.600 -0.021 0.000 0.995 413 E CA 1.394 57.773 56.400 -0.035 0.000 0.904 413 E CB -0.593 29.087 29.700 -0.034 0.000 0.823 413 E HN 0.374 nan 8.360 nan 0.000 0.552 414 V N 0.796 120.698 119.914 -0.020 0.000 3.133 414 V HA 0.117 4.230 4.120 -0.012 0.000 0.305 414 V C 0.459 176.558 176.094 0.008 0.000 1.084 414 V CA -0.130 62.166 62.300 -0.007 0.000 1.089 414 V CB 0.998 32.818 31.823 -0.005 0.000 1.073 414 V HN 0.291 nan 8.190 nan 0.000 0.477 415 Q N 2.240 122.049 119.800 0.015 0.000 2.399 415 Q HA 0.536 4.869 4.340 -0.012 0.000 0.276 415 Q C -2.804 173.213 176.000 0.029 0.000 1.098 415 Q CA -1.899 53.924 55.803 0.033 0.000 0.827 415 Q CB 2.462 31.213 28.738 0.021 0.000 1.386 415 Q HN 0.438 nan 8.270 nan 0.000 0.443 416 P HA 0.125 nan 4.420 nan 0.000 0.275 416 P C -1.222 176.078 177.300 -0.000 0.000 1.228 416 P CA -0.313 62.801 63.100 0.024 0.000 0.786 416 P CB 0.518 32.237 31.700 0.031 0.000 0.927 417 K N 4.467 124.857 120.400 -0.017 0.000 2.143 417 K HA 0.165 4.478 4.320 -0.012 0.000 0.239 417 K C -1.710 174.884 176.600 -0.010 0.000 1.048 417 K CA -0.997 55.273 56.287 -0.029 0.000 0.867 417 K CB -0.844 31.630 32.500 -0.043 0.000 1.088 417 K HN 0.216 nan 8.250 nan 0.000 0.510 418 P HA -0.131 nan 4.420 nan 0.000 0.215 418 P C -0.195 177.223 177.300 0.197 0.000 1.157 418 P CA 1.385 64.489 63.100 0.006 0.000 0.856 418 P CB 0.006 31.614 31.700 -0.154 0.000 0.786 419 H N -1.681 117.385 119.070 -0.008 0.000 2.479 419 H HA 0.487 5.036 4.556 -0.011 0.000 0.335 419 H C -0.433 174.952 175.328 0.095 0.000 1.142 419 H CA -0.577 55.480 56.048 0.016 0.000 1.234 419 H CB 1.056 30.821 29.762 0.004 0.000 1.503 419 H HN 0.142 nan 8.280 nan 0.000 0.510 420 H N 1.446 120.552 119.070 0.060 0.000 3.288 420 H HA 0.084 4.633 4.556 -0.012 0.000 0.337 420 H C -1.086 174.232 175.328 -0.016 0.000 1.363 420 H CA -0.798 55.261 56.048 0.019 0.000 1.641 420 H CB 0.325 30.089 29.762 0.004 0.000 2.077 420 H HN 0.623 nan 8.280 nan 0.000 0.522 421 R N 3.710 124.149 120.500 -0.102 0.000 2.498 421 R HA 0.449 4.782 4.340 -0.012 0.000 0.334 421 R C 0.022 176.155 176.300 -0.277 0.000 1.106 421 R CA 0.409 56.413 56.100 -0.160 0.000 0.995 421 R CB -0.337 29.939 30.300 -0.040 0.000 0.989 421 R HN 0.636 nan 8.270 nan 0.000 0.455 422 A N 4.405 127.040 122.820 -0.309 0.000 2.521 422 A HA 0.012 4.326 4.320 -0.012 0.000 0.237 422 A C -0.065 177.474 177.584 -0.076 0.000 1.087 422 A CA -0.027 51.863 52.037 -0.246 0.000 0.777 422 A CB 0.081 19.001 19.000 -0.133 0.000 1.035 422 A HN 0.941 nan 8.150 nan 0.000 0.510 423 H N -0.963 118.036 119.070 -0.117 0.000 2.573 423 H HA 0.627 5.176 4.556 -0.012 0.000 0.351 423 H C -1.832 173.462 175.328 -0.057 0.000 1.163 423 H CA -0.622 55.410 56.048 -0.025 0.000 1.205 423 H CB 0.644 30.365 29.762 -0.069 0.000 1.605 423 H HN 0.503 nan 8.280 nan 0.000 0.525 424 Y N 0.834 121.092 120.300 -0.069 0.000 2.387 424 Y HA 0.119 4.662 4.550 -0.012 0.000 0.330 424 Y C 1.792 177.686 175.900 -0.008 0.000 1.133 424 Y CA -0.643 57.397 58.100 -0.101 0.000 1.152 424 Y CB 1.435 39.861 38.460 -0.057 0.000 1.215 424 Y HN 0.710 nan 8.280 nan 0.000 0.466 425 E N 0.090 120.347 120.200 0.094 0.000 2.147 425 E HA -0.228 4.115 4.350 -0.012 0.000 0.199 425 E C 1.289 177.961 176.600 0.120 0.000 1.005 425 E CA 1.946 58.407 56.400 0.102 0.000 0.810 425 E CB -0.188 29.546 29.700 0.056 0.000 0.736 425 E HN 0.752 nan 8.360 nan 0.000 0.460 426 T N -0.683 113.946 114.554 0.124 0.000 3.439 426 T HA 0.005 4.348 4.350 -0.012 0.000 0.251 426 T C 0.135 174.878 174.700 0.072 0.000 1.108 426 T CA 0.109 62.255 62.100 0.077 0.000 0.982 426 T CB -0.531 68.361 68.868 0.041 0.000 1.024 426 T HN 0.348 nan 8.240 nan 0.000 0.573 427 E N -0.752 119.514 120.200 0.111 0.000 2.433 427 E HA 0.606 4.949 4.350 -0.012 0.000 0.278 427 E C 0.231 176.875 176.600 0.073 0.000 0.976 427 E CA -1.399 55.052 56.400 0.086 0.000 0.793 427 E CB 0.583 30.337 29.700 0.090 0.000 1.311 427 E HN 0.082 nan 8.360 nan 0.000 0.460 428 G N 0.579 109.393 108.800 0.024 0.000 2.794 428 G HA2 0.149 4.102 3.960 -0.012 0.000 0.249 428 G HA3 0.149 4.102 3.960 -0.012 0.000 0.249 428 G C -0.018 174.803 174.900 -0.132 0.000 1.236 428 G CA 0.047 45.130 45.100 -0.029 0.000 0.880 428 G HN 0.397 nan 8.290 nan 0.000 0.586 429 S N -1.494 114.066 115.700 -0.234 0.000 2.592 429 S HA 0.297 4.760 4.470 -0.012 0.000 0.271 429 S C 1.031 175.490 174.600 -0.236 0.000 1.326 429 S CA -0.481 57.424 58.200 -0.492 0.000 1.024 429 S CB 0.640 63.645 63.200 -0.325 0.000 0.921 429 S HN 0.505 nan 8.310 nan 0.000 0.527 430 R N 2.013 122.389 120.500 -0.205 0.000 2.652 430 R HA 0.318 4.651 4.340 -0.012 0.000 0.372 430 R C 0.936 177.306 176.300 0.118 0.000 1.104 430 R CA 0.318 56.432 56.100 0.024 0.000 1.072 430 R CB 0.207 30.567 30.300 0.101 0.000 1.367 430 R HN 0.970 nan 8.270 nan 0.000 0.577 431 G N 0.790 109.625 108.800 0.057 0.000 2.796 431 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.226 431 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.226 431 G C -0.230 174.750 174.900 0.133 0.000 1.381 431 G CA -0.495 44.660 45.100 0.090 0.000 0.867 431 G HN 0.390 nan 8.290 nan 0.000 0.552 432 A N -1.234 121.627 122.820 0.069 0.000 2.259 432 A HA 0.689 5.002 4.320 -0.012 0.000 0.278 432 A C 0.756 178.269 177.584 -0.118 0.000 1.107 432 A CA 0.373 52.427 52.037 0.028 0.000 0.828 432 A CB 0.799 19.778 19.000 -0.034 0.000 1.111 432 A HN 1.884 nan 8.150 nan 0.000 0.498 433 V N 2.318 122.149 119.914 -0.139 0.000 2.387 433 V HA 0.078 4.191 4.120 -0.012 0.000 0.260 433 V C 0.545 176.597 176.094 -0.069 0.000 1.054 433 V CA 0.125 62.242 62.300 -0.304 0.000 0.967 433 V CB -0.351 31.409 31.823 -0.104 0.000 1.036 433 V HN 0.822 nan 8.190 nan 0.000 0.481 434 K N 3.273 123.600 120.400 -0.121 0.000 2.120 434 K HA 0.684 4.997 4.320 -0.012 0.000 0.245 434 K C 0.265 176.831 176.600 -0.057 0.000 1.024 434 K CA -0.260 56.002 56.287 -0.041 0.000 0.906 434 K CB 0.804 33.247 32.500 -0.095 0.000 1.051 434 K HN 0.709 nan 8.250 nan 0.000 0.491 435 A N 1.427 124.195 122.820 -0.088 0.000 2.281 435 A HA 0.376 4.689 4.320 -0.012 0.000 0.329 435 A C -1.966 175.576 177.584 -0.070 0.000 1.122 435 A CA -1.631 50.370 52.037 -0.060 0.000 0.850 435 A CB 0.325 19.292 19.000 -0.055 0.000 1.207 435 A HN 0.454 nan 8.150 nan 0.000 0.495 436 P HA -0.163 nan 4.420 nan 0.000 0.215 436 P C 1.730 178.995 177.300 -0.058 0.000 1.153 436 P CA 2.502 65.569 63.100 -0.056 0.000 0.853 436 P CB -0.212 31.460 31.700 -0.046 0.000 0.788 437 T N -4.066 110.454 114.554 -0.057 0.000 2.635 437 T HA -0.067 4.276 4.350 -0.012 0.000 0.267 437 T C 1.744 176.401 174.700 -0.071 0.000 1.040 437 T CA 2.019 64.085 62.100 -0.056 0.000 1.156 437 T CB -1.146 67.691 68.868 -0.052 0.000 0.863 437 T HN 0.277 nan 8.240 nan 0.000 0.430 438 G N -0.541 108.197 108.800 -0.104 0.000 3.254 438 G HA2 0.207 4.161 3.960 -0.012 0.000 0.219 438 G HA3 0.207 4.161 3.960 -0.012 0.000 0.219 438 G C 0.612 175.375 174.900 -0.228 0.000 0.964 438 G CA 0.143 45.166 45.100 -0.128 0.000 0.823 438 G HN 0.884 nan 8.290 nan 0.000 0.579 439 G N -0.507 108.148 108.800 -0.242 0.000 3.311 439 G HA2 0.550 4.503 3.960 -0.012 0.000 0.169 439 G HA3 0.550 4.503 3.960 -0.012 0.000 0.169 439 G C -0.030 174.470 174.900 -0.666 0.000 1.852 439 G CA 0.139 45.002 45.100 -0.395 0.000 1.010 439 G HN 0.427 nan 8.290 nan 0.000 0.530 440 H N -1.135 117.922 119.070 -0.021 0.000 2.990 440 H HA 0.378 4.927 4.556 -0.011 0.000 0.343 440 H C -2.400 172.919 175.328 -0.016 0.000 1.270 440 H CA -1.262 54.774 56.048 -0.021 0.000 1.118 440 H CB 1.222 30.975 29.762 -0.016 0.000 1.861 440 H HN 0.122 nan 8.280 nan 0.000 0.544 441 P HA 0.138 nan 4.420 nan 0.000 0.271 441 P C -0.739 176.571 177.300 0.016 0.000 1.244 441 P CA -0.202 62.940 63.100 0.070 0.000 0.793 441 P CB 0.693 32.466 31.700 0.122 0.000 0.984 442 V N 0.170 120.052 119.914 -0.053 0.000 2.752 442 V HA 0.377 4.490 4.120 -0.012 0.000 0.302 442 V C -0.297 175.683 176.094 -0.190 0.000 1.133 442 V CA -0.681 61.558 62.300 -0.101 0.000 0.919 442 V CB 2.031 33.825 31.823 -0.048 0.000 1.026 442 V HN 0.460 nan 8.190 nan 0.000 0.429 443 V N 2.318 122.065 119.914 -0.278 0.000 2.864 443 V HA 0.942 5.055 4.120 -0.012 0.000 0.314 443 V C -0.852 175.137 176.094 -0.176 0.000 1.073 443 V CA -0.453 61.656 62.300 -0.319 0.000 0.956 443 V CB 1.881 33.328 31.823 -0.628 0.000 1.023 443 V HN 1.060 nan 8.190 nan 0.000 0.435 444 Q N 2.343 122.077 119.800 -0.110 0.000 2.340 444 Q HA 0.601 4.934 4.340 -0.012 0.000 0.276 444 Q C -1.788 174.226 176.000 0.023 0.000 1.048 444 Q CA -0.728 55.060 55.803 -0.026 0.000 0.832 444 Q CB 2.910 31.663 28.738 0.024 0.000 1.373 444 Q HN 0.975 nan 8.270 nan 0.000 0.409 445 L N 1.589 122.849 121.223 0.062 0.000 2.744 445 L HA 0.363 4.697 4.340 -0.012 0.000 0.218 445 L C 0.132 177.175 176.870 0.288 0.000 1.190 445 L CA 0.122 55.030 54.840 0.113 0.000 0.869 445 L CB 0.524 42.616 42.059 0.055 0.000 1.652 445 L HN 0.917 nan 8.230 nan 0.000 0.519 446 H N -1.923 117.226 119.070 0.132 0.000 1.785 446 H HA 0.147 4.696 4.556 -0.011 0.000 0.135 446 H C 1.230 176.682 175.328 0.208 0.000 1.141 446 H CA 0.347 56.479 56.048 0.140 0.000 1.104 446 H CB -0.318 29.506 29.762 0.103 0.000 0.672 446 H HN 0.579 nan 8.280 nan 0.000 0.274 447 G N -0.366 108.685 108.800 0.418 0.000 2.625 447 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.214 447 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.214 447 G C -0.101 175.149 174.900 0.585 0.000 1.132 447 G CA 0.186 45.518 45.100 0.387 0.000 0.782 447 G HN 0.296 nan 8.290 nan 0.000 0.538 448 Y N 1.549 122.082 120.300 0.389 0.000 2.585 448 Y HA 0.343 4.886 4.550 -0.012 0.000 0.354 448 Y C 0.941 176.909 175.900 0.113 0.000 1.024 448 Y CA -0.740 57.490 58.100 0.217 0.000 1.321 448 Y CB 0.738 39.195 38.460 -0.004 0.000 1.151 448 Y HN -0.029 nan 8.280 nan 0.000 0.525 449 M N 3.283 122.816 119.600 -0.112 0.000 2.346 449 M HA 0.152 4.625 4.480 -0.012 0.000 0.280 449 M C 0.186 176.326 176.300 -0.267 0.000 1.075 449 M CA 0.084 55.299 55.300 -0.142 0.000 0.989 449 M CB -0.288 32.271 32.600 -0.068 0.000 1.447 449 M HN 0.472 nan 8.290 nan 0.000 0.511 450 E N 1.394 121.247 120.200 -0.577 0.000 2.620 450 E HA 0.175 4.518 4.350 -0.012 0.000 0.255 450 E C 0.008 176.405 176.600 -0.339 0.000 1.346 450 E CA -0.178 55.937 56.400 -0.476 0.000 1.013 450 E CB 0.814 30.142 29.700 -0.619 0.000 1.131 450 E HN 0.034 nan 8.360 nan 0.000 0.608 451 N N 1.035 119.636 118.700 -0.165 0.000 2.682 451 N HA 0.162 4.895 4.740 -0.012 0.000 0.252 451 N C -1.464 174.065 175.510 0.032 0.000 1.081 451 N CA -0.068 52.958 53.050 -0.040 0.000 0.844 451 N CB 0.422 38.892 38.487 -0.028 0.000 1.167 451 N HN 0.379 nan 8.380 nan 0.000 0.523 452 K N 3.294 123.776 120.400 0.137 0.000 2.577 452 K HA 0.267 4.580 4.320 -0.012 0.000 0.267 452 K C -3.001 173.727 176.600 0.214 0.000 0.979 452 K CA -0.806 55.577 56.287 0.160 0.000 0.942 452 K CB 1.442 34.038 32.500 0.160 0.000 1.343 452 K HN 0.152 nan 8.250 nan 0.000 0.436 453 P HA 0.083 nan 4.420 nan 0.000 0.270 453 P C -0.981 176.312 177.300 -0.012 0.000 1.221 453 P CA -0.053 63.076 63.100 0.049 0.000 0.788 453 P CB 0.468 32.184 31.700 0.027 0.000 0.904 454 L N 0.098 121.272 121.223 -0.081 0.000 2.434 454 L HA 0.551 4.884 4.340 -0.012 0.000 0.260 454 L C 0.489 177.309 176.870 -0.084 0.000 0.983 454 L CA -0.961 53.793 54.840 -0.143 0.000 0.820 454 L CB 2.295 44.152 42.059 -0.336 0.000 1.361 454 L HN 0.384 nan 8.230 nan 0.000 0.410 455 G N 2.885 111.653 108.800 -0.054 0.000 2.338 455 G HA2 0.406 4.359 3.960 -0.012 0.000 0.295 455 G HA3 0.406 4.359 3.960 -0.012 0.000 0.295 455 G C -0.687 174.182 174.900 -0.052 0.000 1.132 455 G CA -0.257 44.834 45.100 -0.014 0.000 0.922 455 G HN 0.377 nan 8.290 nan 0.000 0.427 456 L N 3.746 124.950 121.223 -0.031 0.000 2.264 456 L HA 0.384 4.717 4.340 -0.012 0.000 0.287 456 L C 0.174 177.065 176.870 0.037 0.000 1.039 456 L CA -0.363 54.461 54.840 -0.026 0.000 0.829 456 L CB 0.736 42.770 42.059 -0.040 0.000 1.211 456 L HN 0.552 nan 8.230 nan 0.000 0.427 457 Q N 4.459 124.282 119.800 0.039 0.000 2.443 457 Q HA 0.519 4.852 4.340 -0.012 0.000 0.232 457 Q C -0.981 175.145 176.000 0.209 0.000 1.026 457 Q CA 0.058 55.921 55.803 0.100 0.000 0.924 457 Q CB 1.769 30.554 28.738 0.079 0.000 1.256 457 Q HN 0.647 nan 8.270 nan 0.000 0.519 458 I N 1.956 122.649 120.570 0.205 0.000 2.627 458 I HA 0.327 4.490 4.170 -0.012 0.000 0.288 458 I C -1.328 174.895 176.117 0.177 0.000 1.202 458 I CA -0.667 60.713 61.300 0.133 0.000 1.050 458 I CB 1.065 39.150 38.000 0.142 0.000 1.264 458 I HN 0.474 nan 8.210 nan 0.000 0.429 459 F N 5.562 125.444 119.950 -0.113 0.000 2.608 459 F HA 0.664 5.184 4.527 -0.011 0.000 0.309 459 F C -1.054 174.684 175.800 -0.104 0.000 1.103 459 F CA -1.332 56.620 58.000 -0.079 0.000 0.954 459 F CB 0.847 39.818 39.000 -0.049 0.000 1.267 459 F HN 0.026 nan 8.300 nan 0.000 0.444 460 I N 3.116 123.689 120.570 0.005 0.000 2.505 460 I HA 0.328 4.491 4.170 -0.012 0.000 0.287 460 I C 0.882 177.003 176.117 0.006 0.000 1.104 460 I CA 0.169 61.424 61.300 -0.075 0.000 1.387 460 I CB -0.031 37.965 38.000 -0.007 0.000 1.404 460 I HN 0.907 nan 8.210 nan 0.000 0.528 461 G N 4.492 113.209 108.800 -0.139 0.000 2.511 461 G HA2 0.404 4.357 3.960 -0.012 0.000 0.316 461 G HA3 0.404 4.357 3.960 -0.012 0.000 0.316 461 G C -0.142 174.816 174.900 0.097 0.000 1.210 461 G CA -0.341 44.752 45.100 -0.012 0.000 0.969 461 G HN 0.519 nan 8.290 nan 0.000 0.492 462 T N -1.419 113.202 114.554 0.112 0.000 2.828 462 T HA 0.442 4.785 4.350 -0.012 0.000 0.290 462 T C 0.905 175.633 174.700 0.047 0.000 1.019 462 T CA 0.621 62.777 62.100 0.093 0.000 1.031 462 T CB 0.933 69.784 68.868 -0.029 0.000 1.001 462 T HN 1.056 nan 8.240 nan 0.000 0.531 463 A N 2.343 125.190 122.820 0.046 0.000 2.630 463 A HA 0.358 4.671 4.320 -0.012 0.000 0.287 463 A C 0.222 177.798 177.584 -0.012 0.000 1.040 463 A CA -0.242 51.798 52.037 0.005 0.000 0.971 463 A CB -0.115 18.882 19.000 -0.004 0.000 1.241 463 A HN 0.879 nan 8.150 nan 0.000 0.558 464 D N -0.090 120.298 120.400 -0.020 0.000 2.398 464 D HA 0.165 4.798 4.640 -0.012 0.000 0.264 464 D C 1.335 177.620 176.300 -0.025 0.000 1.263 464 D CA 0.151 54.132 54.000 -0.032 0.000 1.037 464 D CB 0.377 41.151 40.800 -0.043 0.000 1.101 464 D HN 0.132 nan 8.370 nan 0.000 0.551 465 E N 0.444 120.629 120.200 -0.025 0.000 2.007 465 E HA -0.210 4.133 4.350 -0.012 0.000 0.194 465 E C 0.420 177.023 176.600 0.004 0.000 0.999 465 E CA 0.754 57.151 56.400 -0.005 0.000 0.811 465 E CB -0.830 28.869 29.700 -0.002 0.000 0.762 465 E HN 0.473 nan 8.360 nan 0.000 0.450 466 R N 1.584 122.080 120.500 -0.007 0.000 2.777 466 R HA -0.009 4.324 4.340 -0.012 0.000 0.268 466 R C 1.460 177.754 176.300 -0.010 0.000 0.979 466 R CA 0.398 56.492 56.100 -0.010 0.000 1.117 466 R CB -0.510 29.779 30.300 -0.019 0.000 0.985 466 R HN 0.408 nan 8.270 nan 0.000 0.442 467 I N -1.173 119.387 120.570 -0.016 0.000 3.466 467 I HA -0.051 4.112 4.170 -0.012 0.000 0.272 467 I C 0.344 176.458 176.117 -0.006 0.000 1.305 467 I CA -0.390 60.900 61.300 -0.016 0.000 1.307 467 I CB 0.092 38.071 38.000 -0.035 0.000 1.365 467 I HN 0.289 nan 8.210 nan 0.000 0.629 468 L N 3.011 124.238 121.223 0.005 0.000 2.397 468 L HA 0.399 4.732 4.340 -0.012 0.000 0.271 468 L C -0.144 176.759 176.870 0.054 0.000 1.148 468 L CA 0.427 55.283 54.840 0.026 0.000 0.825 468 L CB 0.334 42.411 42.059 0.031 0.000 1.117 468 L HN 0.905 nan 8.230 nan 0.000 0.456 469 K N 3.514 123.960 120.400 0.077 0.000 2.587 469 K HA 0.549 4.862 4.320 -0.012 0.000 0.276 469 K C -3.007 173.688 176.600 0.157 0.000 0.956 469 K CA -1.743 54.610 56.287 0.110 0.000 0.857 469 K CB 1.209 33.738 32.500 0.049 0.000 1.431 469 K HN 0.150 nan 8.250 nan 0.000 0.420 470 P HA -0.105 nan 4.420 nan 0.000 0.262 470 P C -1.070 176.345 177.300 0.192 0.000 1.182 470 P CA 0.180 63.429 63.100 0.248 0.000 0.761 470 P CB 0.174 31.959 31.700 0.141 0.000 0.795 471 H N 3.934 123.092 119.070 0.147 0.000 3.109 471 H HA 0.223 4.771 4.556 -0.012 0.000 0.266 471 H C 1.195 176.599 175.328 0.125 0.000 1.334 471 H CA -0.158 55.992 56.048 0.169 0.000 1.456 471 H CB 0.050 29.943 29.762 0.219 0.000 1.587 471 H HN 0.419 nan 8.280 nan 0.000 0.500 472 A N 4.199 127.127 122.820 0.180 0.000 2.255 472 A HA -0.181 4.133 4.320 -0.012 0.000 0.218 472 A C 1.191 178.590 177.584 -0.307 0.000 1.175 472 A CA 1.026 53.010 52.037 -0.089 0.000 0.682 472 A CB -0.655 18.190 19.000 -0.259 0.000 0.784 472 A HN 0.595 nan 8.150 nan 0.000 0.482 473 F N -3.186 116.906 119.950 0.238 0.000 2.731 473 F HA 0.296 4.816 4.527 -0.011 0.000 0.298 473 F C -0.062 175.412 175.800 -0.543 0.000 1.106 473 F CA -0.042 57.864 58.000 -0.157 0.000 1.329 473 F CB 0.312 39.210 39.000 -0.170 0.000 1.100 473 F HN 0.130 nan 8.300 nan 0.000 0.592 474 Y N 0.451 120.724 120.300 -0.045 0.000 2.406 474 Y HA 0.530 5.074 4.550 -0.011 0.000 0.340 474 Y C -0.345 175.509 175.900 -0.076 0.000 0.975 474 Y CA -1.339 56.665 58.100 -0.159 0.000 1.056 474 Y CB 1.396 39.671 38.460 -0.308 0.000 1.210 474 Y HN -0.257 nan 8.280 nan 0.000 0.448 475 Q N 2.010 121.854 119.800 0.072 0.000 2.337 475 Q HA 0.351 4.684 4.340 -0.012 0.000 0.266 475 Q C -0.635 175.420 176.000 0.092 0.000 1.023 475 Q CA -0.940 54.903 55.803 0.067 0.000 0.829 475 Q CB 3.126 31.880 28.738 0.026 0.000 1.306 475 Q HN 0.621 nan 8.270 nan 0.000 0.449 476 V N 3.891 123.866 119.914 0.100 0.000 2.673 476 V HA -0.003 4.110 4.120 -0.012 0.000 0.303 476 V C -0.322 175.871 176.094 0.164 0.000 1.046 476 V CA 0.355 62.723 62.300 0.113 0.000 1.126 476 V CB 0.412 32.286 31.823 0.086 0.000 0.934 476 V HN 0.699 nan 8.190 nan 0.000 0.487 477 H N 7.414 126.540 119.070 0.093 0.000 2.646 477 H HA 0.371 4.920 4.556 -0.012 0.000 0.328 477 H C -0.010 175.375 175.328 0.096 0.000 0.998 477 H CA -0.905 55.213 56.048 0.117 0.000 1.225 477 H CB 0.837 30.737 29.762 0.229 0.000 1.457 477 H HN 0.817 nan 8.280 nan 0.000 0.505 478 R N 5.709 126.027 120.500 -0.304 0.000 2.421 478 R HA 0.206 4.539 4.340 -0.012 0.000 0.305 478 R C -0.464 175.687 176.300 -0.248 0.000 1.039 478 R CA 0.019 55.991 56.100 -0.213 0.000 1.003 478 R CB 0.018 30.220 30.300 -0.162 0.000 0.959 478 R HN 0.529 nan 8.270 nan 0.000 0.427 479 I N 3.795 124.335 120.570 -0.050 0.000 2.562 479 I HA 0.379 4.543 4.170 -0.012 0.000 0.301 479 I C 0.187 176.295 176.117 -0.015 0.000 1.003 479 I CA -0.690 60.613 61.300 0.005 0.000 1.127 479 I CB 2.189 40.221 38.000 0.054 0.000 1.304 479 I HN 0.754 nan 8.210 nan 0.000 0.446 480 T N 0.602 115.152 114.554 -0.007 0.000 2.812 480 T HA 0.819 5.162 4.350 -0.012 0.000 0.294 480 T C 0.169 174.868 174.700 -0.001 0.000 1.159 480 T CA -0.116 61.979 62.100 -0.008 0.000 1.008 480 T CB 1.667 70.528 68.868 -0.010 0.000 1.289 480 T HN 1.173 nan 8.240 nan 0.000 0.514 481 G N 1.626 110.425 108.800 -0.002 0.000 2.527 481 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.262 481 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.262 481 G C 0.696 175.597 174.900 0.001 0.000 1.153 481 G CA 0.998 46.098 45.100 0.000 0.000 0.954 481 G HN 1.097 nan 8.290 nan 0.000 0.552 482 K N -0.499 119.904 120.400 0.005 0.000 2.006 482 K HA -0.218 4.095 4.320 -0.012 0.000 0.233 482 K C 1.972 178.577 176.600 0.009 0.000 0.974 482 K CA 2.915 59.206 56.287 0.008 0.000 1.058 482 K CB -1.065 31.441 32.500 0.011 0.000 0.697 482 K HN 0.815 nan 8.250 nan 0.000 0.518 483 T N 1.326 115.887 114.554 0.013 0.000 3.953 483 T HA 0.253 4.596 4.350 -0.012 0.000 0.236 483 T C -1.094 173.605 174.700 -0.001 0.000 0.861 483 T CA -0.375 61.736 62.100 0.018 0.000 0.909 483 T CB -0.799 68.088 68.868 0.033 0.000 1.240 483 T HN 0.170 nan 8.240 nan 0.000 0.683 484 V N 1.850 121.758 119.914 -0.011 0.000 2.777 484 V HA 0.406 4.519 4.120 -0.012 0.000 0.306 484 V C 0.668 176.748 176.094 -0.024 0.000 1.112 484 V CA -0.746 61.533 62.300 -0.035 0.000 0.917 484 V CB 2.117 33.921 31.823 -0.033 0.000 1.018 484 V HN 0.533 nan 8.190 nan 0.000 0.426 485 T N -1.259 113.276 114.554 -0.033 0.000 3.228 485 T HA 0.246 4.589 4.350 -0.012 0.000 0.278 485 T C 0.179 174.867 174.700 -0.020 0.000 1.014 485 T CA -0.194 61.896 62.100 -0.017 0.000 0.904 485 T CB 0.071 68.936 68.868 -0.006 0.000 1.110 485 T HN 0.546 nan 8.240 nan 0.000 0.541 486 T N 3.208 117.746 114.554 -0.027 0.000 2.906 486 T HA 0.445 4.788 4.350 -0.012 0.000 0.302 486 T C 0.013 174.709 174.700 -0.007 0.000 1.002 486 T CA -0.634 61.454 62.100 -0.019 0.000 0.988 486 T CB 1.298 70.149 68.868 -0.029 0.000 0.972 486 T HN 0.530 nan 8.240 nan 0.000 0.447 487 T N 1.618 116.172 114.554 0.000 0.000 2.902 487 T HA 0.406 4.749 4.350 -0.012 0.000 0.301 487 T C 0.353 175.069 174.700 0.027 0.000 1.012 487 T CA -0.716 61.389 62.100 0.009 0.000 1.151 487 T CB 0.138 69.009 68.868 0.005 0.000 0.946 487 T HN 0.544 nan 8.240 nan 0.000 0.542 488 S N 2.955 118.678 115.700 0.039 0.000 2.526 488 S HA 0.518 4.981 4.470 -0.012 0.000 0.293 488 S C -1.170 173.512 174.600 0.137 0.000 1.092 488 S CA -1.123 57.121 58.200 0.072 0.000 0.980 488 S CB 1.364 64.588 63.200 0.040 0.000 1.048 488 S HN 0.877 nan 8.310 nan 0.000 0.483 489 Y N 1.303 121.599 120.300 -0.006 0.000 2.377 489 Y HA 0.525 5.069 4.550 -0.012 0.000 0.339 489 Y C -0.365 175.533 175.900 -0.004 0.000 1.011 489 Y CA -0.736 57.361 58.100 -0.006 0.000 1.093 489 Y CB 1.270 39.729 38.460 -0.002 0.000 1.201 489 Y HN 0.890 nan 8.280 nan 0.000 0.455 490 E N 6.953 127.198 120.200 0.075 0.000 2.207 490 E HA 0.242 4.585 4.350 -0.012 0.000 0.250 490 E C -1.151 175.297 176.600 -0.253 0.000 0.890 490 E CA -0.501 55.823 56.400 -0.126 0.000 0.749 490 E CB 0.970 30.655 29.700 -0.025 0.000 1.193 490 E HN 0.750 nan 8.360 nan 0.000 0.423 491 K N 2.723 122.881 120.400 -0.403 0.000 2.868 491 K HA 0.597 4.910 4.320 -0.012 0.000 0.304 491 K C -0.094 176.412 176.600 -0.156 0.000 1.007 491 K CA -0.629 55.467 56.287 -0.318 0.000 1.123 491 K CB 0.684 32.966 32.500 -0.364 0.000 1.408 491 K HN 0.514 nan 8.250 nan 0.000 0.522 492 I N 0.102 120.597 120.570 -0.126 0.000 2.767 492 I HA 0.103 4.266 4.170 -0.012 0.000 0.281 492 I C -2.099 173.965 176.117 -0.088 0.000 1.532 492 I CA -0.613 60.634 61.300 -0.089 0.000 1.103 492 I CB 1.269 39.233 38.000 -0.060 0.000 1.466 492 I HN 0.130 nan 8.210 nan 0.000 0.421 493 V N 8.163 128.015 119.914 -0.102 0.000 2.407 493 V HA 0.792 4.906 4.120 -0.012 0.000 0.291 493 V C 0.959 176.998 176.094 -0.091 0.000 1.018 493 V CA 0.602 62.840 62.300 -0.103 0.000 0.842 493 V CB 0.402 32.141 31.823 -0.141 0.000 0.996 493 V HN 1.188 nan 8.190 nan 0.000 0.426 494 G N 5.803 114.563 108.800 -0.067 0.000 2.846 494 G HA2 -0.353 3.600 3.960 -0.012 0.000 0.317 494 G HA3 -0.353 3.600 3.960 -0.012 0.000 0.317 494 G C 0.460 175.327 174.900 -0.056 0.000 1.210 494 G CA 1.125 46.191 45.100 -0.057 0.000 0.972 494 G HN 0.768 nan 8.290 nan 0.000 0.567 495 N N 0.256 118.921 118.700 -0.060 0.000 2.143 495 N HA 0.346 5.079 4.740 -0.012 0.000 0.222 495 N C -0.382 175.096 175.510 -0.054 0.000 1.264 495 N CA 0.646 53.661 53.050 -0.058 0.000 0.897 495 N CB 1.269 39.716 38.487 -0.067 0.000 1.092 495 N HN 0.484 nan 8.380 nan 0.000 0.516 496 T N 0.897 115.415 114.554 -0.060 0.000 2.744 496 T HA 0.232 4.575 4.350 -0.012 0.000 0.291 496 T C 0.021 174.690 174.700 -0.052 0.000 0.957 496 T CA -0.411 61.662 62.100 -0.046 0.000 1.002 496 T CB 1.253 70.072 68.868 -0.083 0.000 0.919 496 T HN -0.063 nan 8.240 nan 0.000 0.468 497 K N 3.139 123.532 120.400 -0.012 0.000 2.322 497 K HA 0.417 4.730 4.320 -0.012 0.000 0.283 497 K C -0.971 175.633 176.600 0.007 0.000 1.042 497 K CA -0.256 56.023 56.287 -0.012 0.000 0.958 497 K CB 0.383 32.891 32.500 0.012 0.000 0.984 497 K HN 0.326 nan 8.250 nan 0.000 0.473 498 V N 5.388 125.280 119.914 -0.036 0.000 2.604 498 V HA 0.417 4.530 4.120 -0.012 0.000 0.305 498 V C -1.157 174.909 176.094 -0.048 0.000 1.043 498 V CA -1.081 61.211 62.300 -0.014 0.000 0.888 498 V CB 1.542 33.319 31.823 -0.077 0.000 0.995 498 V HN 0.655 nan 8.190 nan 0.000 0.429 499 L N 3.775 125.003 121.223 0.008 0.000 2.294 499 L HA 0.544 4.877 4.340 -0.012 0.000 0.283 499 L C -0.071 176.804 176.870 0.008 0.000 1.015 499 L CA 0.104 54.940 54.840 -0.006 0.000 0.831 499 L CB 1.192 43.270 42.059 0.033 0.000 1.217 499 L HN 0.803 nan 8.230 nan 0.000 0.420 500 E N 5.034 125.212 120.200 -0.038 0.000 2.200 500 E HA 0.372 4.715 4.350 -0.012 0.000 0.283 500 E C -1.008 175.642 176.600 0.084 0.000 1.015 500 E CA -0.571 55.841 56.400 0.020 0.000 0.819 500 E CB 0.798 30.494 29.700 -0.007 0.000 1.081 500 E HN 0.480 nan 8.360 nan 0.000 0.397 501 I N 6.174 126.784 120.570 0.066 0.000 2.603 501 I HA 0.414 4.577 4.170 -0.012 0.000 0.300 501 I C -2.292 173.845 176.117 0.032 0.000 1.017 501 I CA -2.745 58.586 61.300 0.051 0.000 1.098 501 I CB 1.442 39.463 38.000 0.035 0.000 1.279 501 I HN 0.471 nan 8.210 nan 0.000 0.437 502 P HA 0.450 nan 4.420 nan 0.000 0.292 502 P C -1.297 175.995 177.300 -0.014 0.000 1.283 502 P CA -0.585 62.519 63.100 0.006 0.000 0.835 502 P CB 1.773 33.480 31.700 0.012 0.000 1.017 503 L N 2.754 123.959 121.223 -0.030 0.000 2.298 503 L HA 0.435 4.768 4.340 -0.012 0.000 0.284 503 L C 0.540 177.402 176.870 -0.013 0.000 1.013 503 L CA -0.320 54.499 54.840 -0.035 0.000 0.824 503 L CB 1.311 43.329 42.059 -0.069 0.000 1.221 503 L HN 0.270 nan 8.230 nan 0.000 0.418 504 E N 4.238 124.442 120.200 0.007 0.000 2.187 504 E HA 0.265 4.608 4.350 -0.012 0.000 0.268 504 E C -1.902 174.725 176.600 0.045 0.000 0.896 504 E CA -1.841 54.576 56.400 0.029 0.000 0.766 504 E CB 2.167 31.880 29.700 0.020 0.000 1.142 504 E HN 0.284 nan 8.360 nan 0.000 0.408 505 P HA -0.253 nan 4.420 nan 0.000 0.219 505 P C 0.572 177.894 177.300 0.037 0.000 1.145 505 P CA 1.442 64.584 63.100 0.070 0.000 0.813 505 P CB 0.194 31.936 31.700 0.071 0.000 0.771 506 K N -0.971 119.446 120.400 0.029 0.000 2.063 506 K HA -0.082 4.231 4.320 -0.012 0.000 0.208 506 K C 1.062 177.672 176.600 0.016 0.000 1.048 506 K CA 1.164 57.462 56.287 0.018 0.000 0.928 506 K CB -0.398 32.110 32.500 0.014 0.000 0.713 506 K HN 0.247 nan 8.250 nan 0.000 0.442 507 N N 0.715 119.426 118.700 0.018 0.000 2.238 507 N HA -0.011 4.722 4.740 -0.012 0.000 0.222 507 N C -0.532 174.990 175.510 0.021 0.000 1.133 507 N CA 0.074 53.133 53.050 0.015 0.000 0.854 507 N CB 0.383 38.876 38.487 0.010 0.000 1.041 507 N HN 0.292 nan 8.380 nan 0.000 0.510 508 N N 1.314 120.032 118.700 0.028 0.000 2.780 508 N HA -0.187 4.546 4.740 -0.012 0.000 0.248 508 N C -0.651 174.889 175.510 0.051 0.000 1.102 508 N CA 0.068 53.140 53.050 0.036 0.000 0.697 508 N CB -0.610 37.892 38.487 0.024 0.000 1.028 508 N HN 0.024 nan 8.380 nan 0.000 0.554 509 M N -1.693 117.937 119.600 0.049 0.000 2.427 509 M HA -0.221 4.252 4.480 -0.012 0.000 0.204 509 M C -0.056 176.249 176.300 0.009 0.000 0.413 509 M CA 1.284 56.604 55.300 0.032 0.000 0.507 509 M CB -2.438 30.199 32.600 0.062 0.000 1.823 509 M HN 0.519 nan 8.290 nan 0.000 0.859 510 R N 0.335 120.836 120.500 0.001 0.000 2.415 510 R HA 0.685 5.019 4.340 -0.012 0.000 0.292 510 R C -0.352 175.928 176.300 -0.032 0.000 1.295 510 R CA 0.258 56.349 56.100 -0.016 0.000 1.137 510 R CB 0.957 31.260 30.300 0.004 0.000 1.135 510 R HN 0.354 nan 8.270 nan 0.000 0.560 511 A N 2.258 125.041 122.820 -0.063 0.000 2.310 511 A HA 0.404 4.718 4.320 -0.012 0.000 0.299 511 A C -0.199 177.343 177.584 -0.069 0.000 1.147 511 A CA -0.325 51.675 52.037 -0.062 0.000 0.818 511 A CB 1.186 20.142 19.000 -0.073 0.000 1.096 511 A HN 0.604 nan 8.150 nan 0.000 0.495 512 T N 4.292 118.821 114.554 -0.040 0.000 3.262 512 T HA 0.215 4.558 4.350 -0.012 0.000 0.374 512 T C 0.309 174.991 174.700 -0.029 0.000 1.504 512 T CA -0.259 61.828 62.100 -0.022 0.000 1.158 512 T CB -0.637 68.238 68.868 0.012 0.000 1.157 512 T HN 0.437 nan 8.240 nan 0.000 0.644 513 I N 4.791 125.341 120.570 -0.035 0.000 3.289 513 I HA -0.059 4.104 4.170 -0.012 0.000 0.295 513 I C 1.241 177.320 176.117 -0.062 0.000 1.170 513 I CA 0.659 61.953 61.300 -0.010 0.000 1.643 513 I CB -0.889 37.150 38.000 0.066 0.000 1.567 513 I HN 0.672 nan 8.210 nan 0.000 0.760 514 D N 3.814 124.104 120.400 -0.183 0.000 2.503 514 D HA 0.001 4.634 4.640 -0.012 0.000 0.218 514 D C 1.030 177.142 176.300 -0.314 0.000 1.183 514 D CA -0.082 53.609 54.000 -0.515 0.000 0.827 514 D CB -0.062 40.282 40.800 -0.761 0.000 1.034 514 D HN 0.576 nan 8.370 nan 0.000 0.510 515 C N -0.421 118.801 119.300 -0.130 0.000 3.125 515 C HA 0.805 5.258 4.460 -0.012 0.000 0.284 515 C C 0.825 175.819 174.990 0.006 0.000 1.386 515 C CA -0.505 58.479 59.018 -0.056 0.000 1.763 515 C CB -0.709 27.010 27.740 -0.036 0.000 2.377 515 C HN 0.307 nan 8.230 nan 0.000 0.620 516 A N 1.051 123.886 122.820 0.025 0.000 2.260 516 A HA 0.754 5.067 4.320 -0.012 0.000 0.308 516 A C 0.460 178.120 177.584 0.127 0.000 1.254 516 A CA 0.563 52.647 52.037 0.080 0.000 0.874 516 A CB 0.150 19.202 19.000 0.086 0.000 1.153 516 A HN 0.896 nan 8.150 nan 0.000 0.527 517 G N 0.542 109.468 108.800 0.210 0.000 2.735 517 G HA2 0.653 4.606 3.960 -0.012 0.000 0.301 517 G HA3 0.653 4.606 3.960 -0.012 0.000 0.301 517 G C -0.953 174.124 174.900 0.296 0.000 1.279 517 G CA -0.680 44.606 45.100 0.310 0.000 1.019 517 G HN 0.661 nan 8.290 nan 0.000 0.497 518 I N 0.351 121.087 120.570 0.277 0.000 2.478 518 I HA 0.297 4.460 4.170 -0.012 0.000 0.287 518 I C -1.044 175.028 176.117 -0.076 0.000 1.042 518 I CA -0.669 60.688 61.300 0.096 0.000 1.067 518 I CB 2.160 40.141 38.000 -0.031 0.000 1.233 518 I HN 0.340 nan 8.210 nan 0.000 0.431 519 L N 7.194 128.325 121.223 -0.154 0.000 2.309 519 L HA 0.585 4.918 4.340 -0.012 0.000 0.282 519 L C -0.519 176.145 176.870 -0.343 0.000 1.036 519 L CA -0.243 54.279 54.840 -0.529 0.000 0.806 519 L CB 1.219 43.087 42.059 -0.318 0.000 1.220 519 L HN 0.443 nan 8.230 nan 0.000 0.429 520 K N 4.804 124.868 120.400 -0.561 0.000 2.213 520 K HA 0.607 4.920 4.320 -0.012 0.000 0.270 520 K C -1.392 174.816 176.600 -0.654 0.000 1.002 520 K CA -0.284 55.576 56.287 -0.712 0.000 0.868 520 K CB 0.724 32.659 32.500 -0.942 0.000 1.093 520 K HN 0.740 nan 8.250 nan 0.000 0.454 521 L N 4.354 125.284 121.223 -0.487 0.000 2.375 521 L HA 0.495 4.828 4.340 -0.012 0.000 0.271 521 L C 0.708 177.464 176.870 -0.190 0.000 1.107 521 L CA -0.998 53.673 54.840 -0.283 0.000 0.806 521 L CB 1.004 42.931 42.059 -0.221 0.000 1.146 521 L HN 0.546 nan 8.230 nan 0.000 0.447 522 R N 1.474 121.942 120.500 -0.052 0.000 2.679 522 R HA 0.036 4.369 4.340 -0.012 0.000 0.268 522 R C 0.581 176.934 176.300 0.087 0.000 1.044 522 R CA -0.463 55.676 56.100 0.064 0.000 1.105 522 R CB 0.388 30.735 30.300 0.080 0.000 0.989 522 R HN 0.583 nan 8.270 nan 0.000 0.447 523 N N 1.815 120.602 118.700 0.145 0.000 2.171 523 N HA -0.126 4.607 4.740 -0.012 0.000 0.184 523 N C 1.623 177.234 175.510 0.169 0.000 1.021 523 N CA 1.441 54.647 53.050 0.260 0.000 0.854 523 N CB -0.374 38.209 38.487 0.160 0.000 0.994 523 N HN 0.659 nan 8.380 nan 0.000 0.426 524 A N 1.287 124.162 122.820 0.090 0.000 2.032 524 A HA -0.160 4.153 4.320 -0.012 0.000 0.221 524 A C 1.516 179.120 177.584 0.033 0.000 1.165 524 A CA 1.594 53.663 52.037 0.055 0.000 0.645 524 A CB -0.235 18.785 19.000 0.034 0.000 0.807 524 A HN 0.136 nan 8.150 nan 0.000 0.453 525 D N -0.888 119.524 120.400 0.020 0.000 2.333 525 D HA 0.051 4.684 4.640 -0.012 0.000 0.208 525 D C 1.535 177.802 176.300 -0.055 0.000 0.984 525 D CA 0.367 54.358 54.000 -0.016 0.000 0.873 525 D CB 0.129 40.915 40.800 -0.024 0.000 0.935 525 D HN 0.367 nan 8.370 nan 0.000 0.521 526 I N 0.533 121.060 120.570 -0.072 0.000 2.927 526 I HA 0.004 4.167 4.170 -0.012 0.000 0.268 526 I C 1.951 177.992 176.117 -0.128 0.000 1.153 526 I CA 0.585 61.759 61.300 -0.210 0.000 1.459 526 I CB -0.465 37.183 38.000 -0.587 0.000 1.149 526 I HN -0.070 nan 8.210 nan 0.000 0.443 527 E N 0.718 120.936 120.200 0.030 0.000 2.072 527 E HA -0.104 4.239 4.350 -0.012 0.000 0.191 527 E C 1.157 177.770 176.600 0.023 0.000 0.985 527 E CA 0.675 57.124 56.400 0.081 0.000 0.801 527 E CB 0.072 29.855 29.700 0.138 0.000 0.750 527 E HN 0.101 nan 8.360 nan 0.000 0.452 528 L N 1.894 123.124 121.223 0.012 0.000 2.933 528 L HA 0.044 4.377 4.340 -0.012 0.000 0.258 528 L C 0.023 176.883 176.870 -0.016 0.000 1.253 528 L CA 0.957 55.798 54.840 0.000 0.000 1.096 528 L CB -1.218 40.842 42.059 0.002 0.000 1.432 528 L HN 0.009 nan 8.230 nan 0.000 0.418 529 R N 0.053 120.537 120.500 -0.027 0.000 2.346 529 R HA 0.124 4.457 4.340 -0.012 0.000 0.311 529 R C 1.349 177.633 176.300 -0.025 0.000 0.983 529 R CA -0.648 55.431 56.100 -0.036 0.000 0.880 529 R CB 1.608 31.871 30.300 -0.061 0.000 1.100 529 R HN -0.076 nan 8.270 nan 0.000 0.453 530 K N 2.193 122.580 120.400 -0.021 0.000 2.184 530 K HA -0.234 4.079 4.320 -0.012 0.000 0.210 530 K C 1.177 177.769 176.600 -0.014 0.000 1.048 530 K CA 2.471 58.748 56.287 -0.016 0.000 0.931 530 K CB -0.105 32.386 32.500 -0.015 0.000 0.718 530 K HN 0.851 nan 8.250 nan 0.000 0.465 531 G N -0.509 108.279 108.800 -0.019 0.000 2.798 531 G HA2 -0.070 3.883 3.960 -0.012 0.000 0.200 531 G HA3 -0.070 3.883 3.960 -0.012 0.000 0.200 531 G C -0.113 174.778 174.900 -0.015 0.000 1.092 531 G CA -0.200 44.890 45.100 -0.016 0.000 0.800 531 G HN 0.324 nan 8.290 nan 0.000 0.566 532 E N 2.125 122.310 120.200 -0.024 0.000 2.729 532 E HA 0.088 4.431 4.350 -0.012 0.000 0.246 532 E C 1.134 177.737 176.600 0.005 0.000 0.984 532 E CA 0.605 56.992 56.400 -0.022 0.000 0.951 532 E CB 0.447 30.114 29.700 -0.056 0.000 0.914 532 E HN 0.267 nan 8.360 nan 0.000 0.509 533 T N 0.575 115.137 114.554 0.014 0.000 3.134 533 T HA 0.182 4.525 4.350 -0.012 0.000 0.260 533 T C 0.230 174.957 174.700 0.044 0.000 1.027 533 T CA -0.631 61.484 62.100 0.024 0.000 0.913 533 T CB 0.128 69.003 68.868 0.012 0.000 1.046 533 T HN 0.264 nan 8.240 nan 0.000 0.553 534 D N 1.234 121.680 120.400 0.075 0.000 2.341 534 D HA 0.225 4.858 4.640 -0.012 0.000 0.245 534 D C 1.087 177.493 176.300 0.176 0.000 1.106 534 D CA -0.526 53.549 54.000 0.124 0.000 0.905 534 D CB 1.011 41.921 40.800 0.183 0.000 1.202 534 D HN -0.070 nan 8.370 nan 0.000 0.426 535 I N 1.262 121.878 120.570 0.077 0.000 2.170 535 I HA -0.073 4.090 4.170 -0.012 0.000 0.208 535 I C 2.065 178.088 176.117 -0.156 0.000 1.047 535 I CA 1.691 62.981 61.300 -0.016 0.000 1.354 535 I CB -1.267 36.687 38.000 -0.077 0.000 1.139 535 I HN 0.772 nan 8.210 nan 0.000 0.397 536 G N -0.039 108.458 108.800 -0.506 0.000 2.541 536 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.201 536 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.201 536 G C 0.742 175.327 174.900 -0.525 0.000 1.026 536 G CA 0.099 44.528 45.100 -1.119 0.000 0.687 536 G HN 0.410 nan 8.290 nan 0.000 0.492 537 R N 1.563 121.901 120.500 -0.269 0.000 2.347 537 R HA 0.505 4.838 4.340 -0.012 0.000 0.304 537 R C 0.998 177.220 176.300 -0.131 0.000 1.072 537 R CA 0.436 56.441 56.100 -0.158 0.000 0.980 537 R CB 0.020 30.262 30.300 -0.096 0.000 0.986 537 R HN 0.279 nan 8.270 nan 0.000 0.448 538 K N 1.414 121.753 120.400 -0.102 0.000 3.407 538 K HA -0.310 4.003 4.320 -0.012 0.000 0.312 538 K C -0.584 175.972 176.600 -0.073 0.000 1.302 538 K CA 1.527 57.768 56.287 -0.076 0.000 0.931 538 K CB -1.280 31.179 32.500 -0.069 0.000 1.257 538 K HN 0.800 nan 8.250 nan 0.000 0.454 539 N N 1.258 119.898 118.700 -0.101 0.000 2.949 539 N HA 0.075 4.808 4.740 -0.012 0.000 0.243 539 N C 0.013 175.570 175.510 0.077 0.000 1.113 539 N CA 0.249 53.268 53.050 -0.051 0.000 0.980 539 N CB 0.448 38.833 38.487 -0.170 0.000 1.256 539 N HN 0.212 nan 8.380 nan 0.000 0.508 540 T N -0.783 113.816 114.554 0.075 0.000 3.442 540 T HA 0.339 4.682 4.350 -0.012 0.000 0.295 540 T C 0.148 174.807 174.700 -0.069 0.000 1.007 540 T CA -0.567 61.591 62.100 0.097 0.000 0.962 540 T CB 0.029 68.929 68.868 0.054 0.000 1.187 540 T HN 0.253 nan 8.240 nan 0.000 0.490 541 R N 1.019 121.498 120.500 -0.035 0.000 2.637 541 R HA 0.804 5.137 4.340 -0.012 0.000 0.291 541 R C -0.465 175.767 176.300 -0.113 0.000 0.963 541 R CA -0.878 55.157 56.100 -0.108 0.000 0.901 541 R CB 2.426 32.696 30.300 -0.051 0.000 1.160 541 R HN 0.310 nan 8.270 nan 0.000 0.457 542 V N -0.998 118.793 119.914 -0.204 0.000 3.158 542 V HA 0.692 4.805 4.120 -0.012 0.000 0.311 542 V C -0.636 175.385 176.094 -0.121 0.000 1.181 542 V CA -1.239 60.962 62.300 -0.165 0.000 1.054 542 V CB 2.387 33.995 31.823 -0.358 0.000 1.085 542 V HN 0.686 nan 8.190 nan 0.000 0.446 543 R N 1.299 121.727 120.500 -0.120 0.000 2.514 543 R HA 0.528 4.861 4.340 -0.012 0.000 0.296 543 R C -1.515 174.627 176.300 -0.263 0.000 1.012 543 R CA -0.848 55.161 56.100 -0.152 0.000 0.897 543 R CB 1.927 32.152 30.300 -0.125 0.000 1.184 543 R HN 0.614 nan 8.270 nan 0.000 0.440 544 L N 4.747 125.785 121.223 -0.308 0.000 2.485 544 L HA 0.153 4.486 4.340 -0.012 0.000 0.279 544 L C -0.049 176.302 176.870 -0.866 0.000 1.124 544 L CA 0.356 54.872 54.840 -0.540 0.000 0.888 544 L CB 0.631 42.402 42.059 -0.479 0.000 1.217 544 L HN 0.367 nan 8.230 nan 0.000 0.464 545 V N 5.412 124.758 119.914 -0.948 0.000 2.439 545 V HA 0.383 4.496 4.120 -0.012 0.000 0.282 545 V C 0.003 175.500 176.094 -0.995 0.000 1.039 545 V CA -0.488 61.225 62.300 -0.978 0.000 0.913 545 V CB 1.344 32.408 31.823 -1.265 0.000 0.983 545 V HN 0.333 nan 8.190 nan 0.000 0.460 546 F N 3.812 123.634 119.950 -0.214 0.000 2.508 546 F HA 0.796 5.316 4.527 -0.012 0.000 0.325 546 F C 0.228 176.011 175.800 -0.028 0.000 1.090 546 F CA -0.759 57.184 58.000 -0.095 0.000 0.945 546 F CB 1.744 40.703 39.000 -0.069 0.000 1.156 546 F HN 0.378 nan 8.300 nan 0.000 0.463 547 R N 1.601 122.216 120.500 0.193 0.000 2.668 547 R HA 0.869 5.202 4.340 -0.012 0.000 0.272 547 R C -2.404 173.848 176.300 -0.080 0.000 1.019 547 R CA -0.695 55.455 56.100 0.082 0.000 0.894 547 R CB 2.518 32.907 30.300 0.147 0.000 1.228 547 R HN 0.647 nan 8.270 nan 0.000 0.460 548 V N 3.026 122.830 119.914 -0.182 0.000 3.087 548 V HA 0.499 4.612 4.120 -0.012 0.000 0.306 548 V C -1.669 174.236 176.094 -0.316 0.000 1.187 548 V CA -0.631 61.501 62.300 -0.281 0.000 0.999 548 V CB 2.476 34.200 31.823 -0.165 0.000 1.049 548 V HN 0.902 nan 8.190 nan 0.000 0.431 549 H N 5.648 124.674 119.070 -0.073 0.000 2.736 549 H HA 0.466 5.015 4.556 -0.012 0.000 0.271 549 H C -0.531 174.713 175.328 -0.140 0.000 1.184 549 H CA -0.526 55.475 56.048 -0.079 0.000 1.378 549 H CB 0.884 30.616 29.762 -0.050 0.000 1.428 549 H HN 0.406 nan 8.280 nan 0.000 0.500 550 I N 4.952 125.465 120.570 -0.096 0.000 2.452 550 I HA 0.107 4.270 4.170 -0.012 0.000 0.287 550 I C -1.969 174.117 176.117 -0.052 0.000 1.079 550 I CA -1.552 59.614 61.300 -0.223 0.000 1.387 550 I CB 0.516 38.203 38.000 -0.521 0.000 1.404 550 I HN 0.216 nan 8.210 nan 0.000 0.522 551 P HA 0.236 nan 4.420 nan 0.000 0.286 551 P C -0.828 176.535 177.300 0.106 0.000 1.269 551 P CA -0.457 62.677 63.100 0.057 0.000 0.787 551 P CB 0.831 32.567 31.700 0.059 0.000 0.920 552 E N 1.343 121.603 120.200 0.100 0.000 2.175 552 E HA 0.240 4.583 4.350 -0.012 0.000 0.278 552 E C 0.411 177.063 176.600 0.086 0.000 0.969 552 E CA -0.191 56.285 56.400 0.127 0.000 0.796 552 E CB 0.513 30.292 29.700 0.132 0.000 1.104 552 E HN 0.163 nan 8.360 nan 0.000 0.395 553 S N 1.768 117.519 115.700 0.085 0.000 2.559 553 S HA -0.110 4.353 4.470 -0.012 0.000 0.250 553 S C 1.092 175.716 174.600 0.041 0.000 0.977 553 S CA 1.077 59.310 58.200 0.055 0.000 0.958 553 S CB -0.077 63.152 63.200 0.047 0.000 0.751 553 S HN 0.450 nan 8.310 nan 0.000 0.534 554 S N -0.152 115.575 115.700 0.045 0.000 2.503 554 S HA 0.362 4.825 4.470 -0.012 0.000 0.217 554 S C 1.455 176.069 174.600 0.024 0.000 0.999 554 S CA 0.413 58.633 58.200 0.032 0.000 0.914 554 S CB 0.487 63.708 63.200 0.034 0.000 0.782 554 S HN 0.700 nan 8.310 nan 0.000 0.520 555 G N 1.957 110.773 108.800 0.026 0.000 2.131 555 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.201 555 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.201 555 G C -0.335 174.570 174.900 0.008 0.000 1.000 555 G CA -0.720 44.388 45.100 0.014 0.000 0.680 555 G HN 0.220 nan 8.290 nan 0.000 0.514 556 R N 0.229 120.741 120.500 0.020 0.000 2.360 556 R HA 0.482 4.815 4.340 -0.012 0.000 0.318 556 R C 0.398 176.709 176.300 0.019 0.000 0.950 556 R CA -0.941 55.168 56.100 0.015 0.000 0.837 556 R CB 0.948 31.265 30.300 0.029 0.000 1.165 556 R HN 0.337 nan 8.270 nan 0.000 0.458 557 I N 3.432 123.994 120.570 -0.015 0.000 2.436 557 I HA 0.052 4.215 4.170 -0.012 0.000 0.289 557 I C 0.248 176.366 176.117 0.003 0.000 1.083 557 I CA -0.280 61.004 61.300 -0.027 0.000 1.372 557 I CB 0.793 38.727 38.000 -0.109 0.000 1.408 557 I HN 0.060 nan 8.210 nan 0.000 0.516 558 V N 6.195 126.139 119.914 0.050 0.000 2.333 558 V HA 0.197 4.310 4.120 -0.012 0.000 0.274 558 V C 0.266 176.427 176.094 0.111 0.000 1.028 558 V CA -0.364 61.990 62.300 0.091 0.000 0.851 558 V CB 0.983 32.899 31.823 0.155 0.000 1.000 558 V HN 0.712 nan 8.190 nan 0.000 0.456 559 S N 6.365 122.146 115.700 0.136 0.000 2.457 559 S HA 0.751 5.214 4.470 -0.012 0.000 0.289 559 S C -0.442 174.247 174.600 0.149 0.000 1.163 559 S CA -0.463 57.862 58.200 0.208 0.000 1.078 559 S CB 1.128 64.479 63.200 0.251 0.000 0.987 559 S HN 0.413 nan 8.310 nan 0.000 0.482 560 L N 2.677 123.965 121.223 0.109 0.000 2.341 560 L HA 0.691 5.024 4.340 -0.012 0.000 0.267 560 L C -0.174 176.748 176.870 0.087 0.000 1.009 560 L CA -0.250 54.648 54.840 0.098 0.000 0.819 560 L CB 1.795 43.903 42.059 0.081 0.000 1.323 560 L HN 0.736 nan 8.230 nan 0.000 0.425 561 Q N 0.311 120.172 119.800 0.102 0.000 2.472 561 Q HA 0.667 5.000 4.340 -0.012 0.000 0.281 561 Q C -1.755 174.306 176.000 0.102 0.000 0.997 561 Q CA -0.530 55.340 55.803 0.111 0.000 0.828 561 Q CB 2.491 31.312 28.738 0.139 0.000 1.443 561 Q HN 0.647 nan 8.270 nan 0.000 0.390 562 T N 0.720 115.341 114.554 0.111 0.000 3.097 562 T HA 0.780 5.123 4.350 -0.012 0.000 0.332 562 T C -1.637 173.110 174.700 0.079 0.000 1.269 562 T CA 0.213 62.374 62.100 0.101 0.000 1.076 562 T CB 1.422 70.362 68.868 0.120 0.000 1.209 562 T HN 0.773 nan 8.240 nan 0.000 0.474 563 A N 2.766 125.591 122.820 0.009 0.000 2.256 563 A HA 0.899 5.213 4.320 -0.012 0.000 0.318 563 A C 0.734 178.310 177.584 -0.013 0.000 1.103 563 A CA -0.168 51.817 52.037 -0.088 0.000 0.860 563 A CB 0.888 19.826 19.000 -0.102 0.000 1.182 563 A HN 1.328 nan 8.150 nan 0.000 0.501 564 S N 0.561 116.220 115.700 -0.068 0.000 2.647 564 S HA 0.442 4.905 4.470 -0.012 0.000 0.284 564 S C -0.013 174.579 174.600 -0.015 0.000 1.134 564 S CA -0.842 57.364 58.200 0.011 0.000 1.027 564 S CB 0.184 63.392 63.200 0.013 0.000 1.180 564 S HN 0.657 nan 8.310 nan 0.000 0.521 565 N N 2.456 121.155 118.700 -0.002 0.000 2.515 565 N HA 0.448 5.181 4.740 -0.012 0.000 0.279 565 N C -2.613 172.880 175.510 -0.028 0.000 1.164 565 N CA -1.528 51.516 53.050 -0.010 0.000 0.982 565 N CB 0.151 38.638 38.487 -0.001 0.000 1.170 565 N HN 0.502 nan 8.380 nan 0.000 0.474 566 P HA 0.171 nan 4.420 nan 0.000 0.268 566 P C -0.686 176.593 177.300 -0.035 0.000 1.205 566 P CA 0.009 63.083 63.100 -0.044 0.000 0.771 566 P CB 0.640 32.316 31.700 -0.041 0.000 0.858 567 I N 1.695 122.232 120.570 -0.056 0.000 2.569 567 I HA 0.304 4.467 4.170 -0.012 0.000 0.296 567 I C 0.468 176.532 176.117 -0.088 0.000 1.028 567 I CA -0.637 60.643 61.300 -0.034 0.000 1.082 567 I CB 1.649 39.635 38.000 -0.024 0.000 1.264 567 I HN 0.198 nan 8.210 nan 0.000 0.429 568 E N 3.607 123.770 120.200 -0.063 0.000 2.109 568 E HA 0.266 4.609 4.350 -0.012 0.000 0.278 568 E C -0.310 176.178 176.600 -0.187 0.000 0.954 568 E CA -0.126 56.184 56.400 -0.149 0.000 0.779 568 E CB 1.416 30.995 29.700 -0.200 0.000 1.093 568 E HN 0.792 nan 8.360 nan 0.000 0.401 569 C N 2.124 121.278 119.300 -0.245 0.000 2.673 569 C HA 0.146 4.599 4.460 -0.012 0.000 0.264 569 C C 1.427 176.339 174.990 -0.129 0.000 1.304 569 C CA -0.377 58.495 59.018 -0.243 0.000 1.727 569 C CB -0.641 26.850 27.740 -0.413 0.000 1.932 569 C HN 0.535 nan 8.230 nan 0.000 0.563 570 S N 1.075 116.713 115.700 -0.103 0.000 2.531 570 S HA 0.073 4.536 4.470 -0.012 0.000 0.279 570 S C 1.140 175.670 174.600 -0.118 0.000 1.305 570 S CA -0.213 57.949 58.200 -0.062 0.000 1.058 570 S CB 0.620 63.788 63.200 -0.052 0.000 0.899 570 S HN 0.630 nan 8.310 nan 0.000 0.493 571 Q N 4.582 124.327 119.800 -0.091 0.000 2.002 571 Q HA -0.178 4.155 4.340 -0.012 0.000 0.204 571 Q C 2.185 178.053 176.000 -0.220 0.000 0.988 571 Q CA 1.489 57.196 55.803 -0.160 0.000 0.843 571 Q CB -0.248 28.414 28.738 -0.126 0.000 0.908 571 Q HN 0.844 nan 8.270 nan 0.000 0.420 572 R N -0.218 120.199 120.500 -0.138 0.000 2.073 572 R HA -0.038 4.295 4.340 -0.012 0.000 0.234 572 R C 1.945 178.201 176.300 -0.074 0.000 1.134 572 R CA 1.509 57.552 56.100 -0.094 0.000 0.952 572 R CB -0.142 30.130 30.300 -0.047 0.000 0.850 572 R HN 0.197 nan 8.270 nan 0.000 0.433 573 S N -0.253 115.390 115.700 -0.094 0.000 2.803 573 S HA 0.034 4.497 4.470 -0.012 0.000 0.226 573 S C 0.828 175.319 174.600 -0.182 0.000 0.962 573 S CA 0.485 58.624 58.200 -0.101 0.000 0.968 573 S CB 0.459 63.602 63.200 -0.095 0.000 0.786 573 S HN 0.437 nan 8.310 nan 0.000 0.527 574 A N -0.267 122.426 122.820 -0.212 0.000 2.138 574 A HA 0.260 4.573 4.320 -0.012 0.000 0.203 574 A C 1.431 179.030 177.584 0.025 0.000 1.286 574 A CA 0.009 51.817 52.037 -0.382 0.000 0.929 574 A CB -0.199 18.511 19.000 -0.483 0.000 0.975 574 A HN 0.554 nan 8.150 nan 0.000 0.480 575 H N -0.639 118.407 119.070 -0.040 0.000 2.482 575 H HA 0.093 4.642 4.556 -0.012 0.000 0.286 575 H C 1.556 176.893 175.328 0.015 0.000 1.017 575 H CA 1.172 57.227 56.048 0.012 0.000 1.322 575 H CB 0.545 30.310 29.762 0.005 0.000 1.426 575 H HN 0.584 nan 8.280 nan 0.000 0.546 576 E N 0.183 120.455 120.200 0.120 0.000 2.306 576 E HA 0.137 4.480 4.350 -0.012 0.000 0.201 576 E C -0.106 176.526 176.600 0.053 0.000 0.874 576 E CA -0.100 56.343 56.400 0.071 0.000 0.972 576 E CB 0.752 30.483 29.700 0.051 0.000 0.957 576 E HN 0.183 nan 8.360 nan 0.000 0.492 577 L N 4.929 126.169 121.223 0.028 0.000 2.361 577 L HA 0.241 4.574 4.340 -0.012 0.000 0.278 577 L C -2.107 174.798 176.870 0.058 0.000 1.113 577 L CA -1.872 52.984 54.840 0.028 0.000 0.849 577 L CB 0.056 42.109 42.059 -0.011 0.000 1.155 577 L HN -0.088 nan 8.230 nan 0.000 0.452 578 P HA 0.181 nan 4.420 nan 0.000 0.275 578 P C -0.954 176.410 177.300 0.106 0.000 1.228 578 P CA -0.436 62.746 63.100 0.137 0.000 0.786 578 P CB 1.633 33.519 31.700 0.310 0.000 0.927 579 M N 2.031 121.626 119.600 -0.008 0.000 2.386 579 M HA 0.322 4.795 4.480 -0.012 0.000 0.293 579 M C -1.537 174.729 176.300 -0.056 0.000 1.120 579 M CA -0.949 54.349 55.300 -0.003 0.000 0.909 579 M CB 2.311 34.917 32.600 0.011 0.000 1.661 579 M HN -0.043 nan 8.290 nan 0.000 0.452 580 V N 4.687 124.648 119.914 0.078 0.000 2.318 580 V HA 0.243 4.356 4.120 -0.012 0.000 0.271 580 V C 0.285 176.405 176.094 0.044 0.000 1.030 580 V CA -0.151 62.237 62.300 0.146 0.000 0.844 580 V CB 0.961 32.904 31.823 0.200 0.000 1.015 580 V HN 0.982 nan 8.190 nan 0.000 0.460 581 E N 3.703 123.910 120.200 0.012 0.000 2.075 581 E HA 0.157 4.500 4.350 -0.012 0.000 0.190 581 E C 0.252 176.868 176.600 0.026 0.000 0.969 581 E CA 0.489 56.887 56.400 -0.004 0.000 0.815 581 E CB 0.388 30.063 29.700 -0.042 0.000 0.776 581 E HN 0.471 nan 8.360 nan 0.000 0.457 582 R N 1.239 121.770 120.500 0.052 0.000 2.621 582 R HA 0.254 4.587 4.340 -0.012 0.000 0.284 582 R C -0.926 175.434 176.300 0.100 0.000 0.998 582 R CA -0.454 55.685 56.100 0.065 0.000 0.895 582 R CB 1.662 31.988 30.300 0.044 0.000 1.195 582 R HN 0.125 nan 8.270 nan 0.000 0.450 583 Q N 0.736 120.609 119.800 0.122 0.000 2.316 583 Q HA 0.248 4.581 4.340 -0.012 0.000 0.264 583 Q C -0.258 175.813 176.000 0.119 0.000 0.987 583 Q CA -0.751 55.143 55.803 0.152 0.000 0.852 583 Q CB 2.011 30.910 28.738 0.268 0.000 1.287 583 Q HN 0.407 nan 8.270 nan 0.000 0.448 584 D N 2.566 123.019 120.400 0.089 0.000 2.106 584 D HA -0.130 4.503 4.640 -0.012 0.000 0.191 584 D C 0.146 176.508 176.300 0.103 0.000 0.997 584 D CA 2.172 56.223 54.000 0.084 0.000 0.834 584 D CB 0.312 41.156 40.800 0.075 0.000 0.956 584 D HN 0.794 nan 8.370 nan 0.000 0.448 585 T N -2.565 112.070 114.554 0.136 0.000 2.883 585 T HA 0.427 4.771 4.350 -0.012 0.000 0.296 585 T C -0.193 174.663 174.700 0.260 0.000 1.117 585 T CA -0.534 61.663 62.100 0.161 0.000 1.006 585 T CB 1.979 70.941 68.868 0.156 0.000 1.191 585 T HN 0.059 nan 8.240 nan 0.000 0.508 586 D N -0.907 119.594 120.400 0.168 0.000 2.513 586 D HA 0.259 4.892 4.640 -0.012 0.000 0.222 586 D C 0.354 176.324 176.300 -0.550 0.000 1.210 586 D CA -0.188 53.885 54.000 0.121 0.000 0.825 586 D CB 0.105 40.945 40.800 0.066 0.000 1.037 586 D HN 0.750 nan 8.370 nan 0.000 0.506 587 S N -0.780 114.550 115.700 -0.616 0.000 2.669 587 S HA 0.683 5.146 4.470 -0.012 0.000 0.266 587 S C -0.868 173.474 174.600 -0.430 0.000 1.149 587 S CA -0.328 57.195 58.200 -1.128 0.000 0.842 587 S CB 1.724 64.382 63.200 -0.905 0.000 1.160 587 S HN 0.982 nan 8.310 nan 0.000 0.487 588 C N -0.839 118.222 119.300 -0.398 0.000 2.781 588 C HA 0.540 4.993 4.460 -0.012 0.000 0.303 588 C C -1.433 173.576 174.990 0.032 0.000 1.269 588 C CA -1.138 57.852 59.018 -0.046 0.000 1.225 588 C CB -1.180 26.654 27.740 0.156 0.000 1.277 588 C HN 1.124 nan 8.230 nan 0.000 0.467 589 L N 2.015 123.292 121.223 0.091 0.000 2.473 589 L HA 0.344 4.677 4.340 -0.012 0.000 0.268 589 L C 2.000 178.871 176.870 0.003 0.000 1.215 589 L CA 0.834 55.665 54.840 -0.015 0.000 0.823 589 L CB 0.533 42.490 42.059 -0.168 0.000 1.099 589 L HN 1.278 nan 8.230 nan 0.000 0.483 590 V N -1.018 118.780 119.914 -0.194 0.000 3.362 590 V HA -0.247 3.866 4.120 -0.012 0.000 0.275 590 V C 1.473 177.474 176.094 -0.156 0.000 1.208 590 V CA 1.366 63.525 62.300 -0.235 0.000 1.195 590 V CB -2.161 29.510 31.823 -0.253 0.000 0.843 590 V HN 0.732 nan 8.190 nan 0.000 0.556 591 Y N 1.592 121.909 120.300 0.028 0.000 2.163 591 Y HA 0.454 5.000 4.550 -0.007 0.000 0.288 591 Y C 2.133 178.062 175.900 0.049 0.000 1.112 591 Y CA 0.561 58.670 58.100 0.014 0.000 1.104 591 Y CB -0.384 38.090 38.460 0.023 0.000 1.016 591 Y HN 0.562 nan 8.280 nan 0.000 0.497 592 G N -0.815 108.163 108.800 0.296 0.000 2.499 592 G HA2 -0.009 3.944 3.960 -0.012 0.000 0.232 592 G HA3 -0.009 3.944 3.960 -0.012 0.000 0.232 592 G C 0.809 175.793 174.900 0.140 0.000 1.251 592 G CA -0.090 45.147 45.100 0.228 0.000 0.917 592 G HN 1.206 nan 8.290 nan 0.000 0.580 593 G N -1.545 107.298 108.800 0.073 0.000 2.347 593 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.247 593 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.247 593 G C 0.608 175.527 174.900 0.032 0.000 1.037 593 G CA 1.743 46.865 45.100 0.036 0.000 0.622 593 G HN 1.610 nan 8.290 nan 0.000 0.521 594 Q N 0.964 120.800 119.800 0.060 0.000 2.364 594 Q HA 0.413 4.746 4.340 -0.012 0.000 0.267 594 Q C 0.430 176.452 176.000 0.037 0.000 0.999 594 Q CA 0.181 56.019 55.803 0.058 0.000 0.886 594 Q CB 0.665 29.458 28.738 0.091 0.000 1.243 594 Q HN 0.616 nan 8.270 nan 0.000 0.415 595 Q N 2.450 122.274 119.800 0.040 0.000 2.259 595 Q HA 0.412 4.745 4.340 -0.012 0.000 0.249 595 Q C -1.187 174.851 176.000 0.062 0.000 0.914 595 Q CA -0.230 55.600 55.803 0.046 0.000 0.904 595 Q CB 0.928 29.703 28.738 0.062 0.000 1.213 595 Q HN 0.659 nan 8.270 nan 0.000 0.428 596 M N 5.372 124.995 119.600 0.039 0.000 2.204 596 M HA 0.445 4.918 4.480 -0.012 0.000 0.293 596 M C -1.770 174.536 176.300 0.010 0.000 0.994 596 M CA -0.591 54.721 55.300 0.019 0.000 0.925 596 M CB 1.220 33.777 32.600 -0.072 0.000 1.577 596 M HN 0.632 nan 8.290 nan 0.000 0.439 597 I N 4.942 125.530 120.570 0.031 0.000 2.353 597 I HA 0.351 4.514 4.170 -0.012 0.000 0.293 597 I C -1.041 175.021 176.117 -0.092 0.000 0.992 597 I CA -0.926 60.320 61.300 -0.092 0.000 1.268 597 I CB 1.262 39.231 38.000 -0.052 0.000 1.387 597 I HN 0.522 nan 8.210 nan 0.000 0.478 598 L N 5.360 126.492 121.223 -0.153 0.000 2.329 598 L HA 0.502 4.835 4.340 -0.012 0.000 0.279 598 L C -0.172 176.762 176.870 0.106 0.000 1.014 598 L CA -0.035 54.808 54.840 0.005 0.000 0.814 598 L CB 1.922 43.974 42.059 -0.012 0.000 1.257 598 L HN 0.543 nan 8.230 nan 0.000 0.424 599 T N 2.365 117.016 114.554 0.161 0.000 2.815 599 T HA 0.841 5.184 4.350 -0.012 0.000 0.289 599 T C 0.164 174.910 174.700 0.077 0.000 1.000 599 T CA -0.498 61.679 62.100 0.128 0.000 0.958 599 T CB 1.488 70.375 68.868 0.032 0.000 0.944 599 T HN 0.819 nan 8.240 nan 0.000 0.442 600 G N 1.938 110.659 108.800 -0.133 0.000 2.677 600 G HA2 0.600 4.553 3.960 -0.012 0.000 0.283 600 G HA3 0.600 4.553 3.960 -0.012 0.000 0.283 600 G C -1.873 172.494 174.900 -0.889 0.000 1.221 600 G CA -0.677 44.107 45.100 -0.526 0.000 0.851 600 G HN 0.538 nan 8.290 nan 0.000 0.504 601 Q N -0.121 119.121 119.800 -0.931 0.000 2.416 601 Q HA 0.371 4.704 4.340 -0.012 0.000 0.279 601 Q C -0.617 175.058 176.000 -0.540 0.000 1.101 601 Q CA -1.037 54.383 55.803 -0.638 0.000 0.830 601 Q CB 1.826 30.336 28.738 -0.380 0.000 1.402 601 Q HN 0.572 nan 8.270 nan 0.000 0.445 602 N N 0.705 119.277 118.700 -0.213 0.000 2.727 602 N HA -0.186 4.547 4.740 -0.012 0.000 0.249 602 N C -1.338 174.267 175.510 0.158 0.000 1.048 602 N CA 0.987 54.034 53.050 -0.005 0.000 0.714 602 N CB -1.079 37.444 38.487 0.059 0.000 0.959 602 N HN 0.471 nan 8.380 nan 0.000 0.544 603 F N 0.620 120.577 119.950 0.011 0.000 2.411 603 F HA 0.201 4.721 4.527 -0.011 0.000 0.355 603 F C 1.636 177.439 175.800 0.005 0.000 1.117 603 F CA -0.683 57.319 58.000 0.005 0.000 1.139 603 F CB 1.027 40.018 39.000 -0.014 0.000 1.120 603 F HN -0.044 nan 8.300 nan 0.000 0.493 604 T N -1.789 112.877 114.554 0.186 0.000 2.841 604 T HA 0.164 4.507 4.350 -0.012 0.000 0.276 604 T C 1.055 175.789 174.700 0.058 0.000 1.003 604 T CA -0.238 61.923 62.100 0.100 0.000 0.995 604 T CB 1.401 70.314 68.868 0.076 0.000 1.260 604 T HN 0.469 nan 8.240 nan 0.000 0.581 605 S N -0.726 115.000 115.700 0.042 0.000 2.507 605 S HA -0.021 4.442 4.470 -0.012 0.000 0.235 605 S C 0.916 175.526 174.600 0.017 0.000 0.988 605 S CA 0.660 58.876 58.200 0.027 0.000 0.944 605 S CB -0.630 62.585 63.200 0.025 0.000 0.762 605 S HN 0.778 nan 8.310 nan 0.000 0.526 606 E N 1.119 121.332 120.200 0.021 0.000 2.526 606 E HA 0.289 4.632 4.350 -0.012 0.000 0.208 606 E C -0.356 176.251 176.600 0.012 0.000 0.997 606 E CA -0.135 56.275 56.400 0.016 0.000 0.961 606 E CB 0.654 30.366 29.700 0.022 0.000 1.030 606 E HN 0.257 nan 8.360 nan 0.000 0.483 607 S N 2.322 118.027 115.700 0.007 0.000 2.519 607 S HA 0.046 4.509 4.470 -0.012 0.000 0.310 607 S C 0.048 174.615 174.600 -0.054 0.000 1.201 607 S CA 0.337 58.528 58.200 -0.014 0.000 1.179 607 S CB -0.080 63.085 63.200 -0.058 0.000 1.104 607 S HN 0.123 nan 8.310 nan 0.000 0.527 608 K N 2.053 122.439 120.400 -0.024 0.000 2.118 608 K HA 0.550 4.863 4.320 -0.012 0.000 0.267 608 K C -0.431 176.132 176.600 -0.060 0.000 0.991 608 K CA -0.649 55.615 56.287 -0.039 0.000 0.916 608 K CB 1.256 33.748 32.500 -0.013 0.000 1.041 608 K HN 0.246 nan 8.250 nan 0.000 0.455 609 V N 2.244 122.101 119.914 -0.094 0.000 2.769 609 V HA 0.480 4.593 4.120 -0.012 0.000 0.312 609 V C -0.648 175.338 176.094 -0.180 0.000 1.058 609 V CA -0.796 61.425 62.300 -0.133 0.000 0.952 609 V CB 2.066 33.822 31.823 -0.112 0.000 1.019 609 V HN 0.442 nan 8.190 nan 0.000 0.445 610 V N 3.313 122.996 119.914 -0.384 0.000 2.733 610 V HA 0.501 4.614 4.120 -0.012 0.000 0.306 610 V C -1.106 174.720 176.094 -0.446 0.000 1.084 610 V CA -0.573 61.473 62.300 -0.423 0.000 0.905 610 V CB 1.867 33.292 31.823 -0.664 0.000 1.010 610 V HN 0.630 nan 8.190 nan 0.000 0.424 611 F N 2.385 122.080 119.950 -0.425 0.000 2.403 611 F HA 0.854 5.376 4.527 -0.010 0.000 0.326 611 F C 0.759 176.264 175.800 -0.491 0.000 1.081 611 F CA -0.153 57.635 58.000 -0.354 0.000 1.041 611 F CB 2.227 41.025 39.000 -0.335 0.000 1.234 611 F HN 0.648 nan 8.300 nan 0.000 0.503 612 T N -1.362 113.113 114.554 -0.131 0.000 2.802 612 T HA 0.576 4.919 4.350 -0.012 0.000 0.311 612 T C -1.365 173.501 174.700 0.276 0.000 1.405 612 T CA -0.990 61.075 62.100 -0.058 0.000 1.016 612 T CB 2.311 71.209 68.868 0.050 0.000 1.352 612 T HN 0.670 nan 8.240 nan 0.000 0.498 613 E N 0.134 120.569 120.200 0.392 0.000 2.383 613 E HA 0.622 4.965 4.350 -0.012 0.000 0.275 613 E C -1.807 174.981 176.600 0.313 0.000 0.918 613 E CA -0.961 55.721 56.400 0.469 0.000 0.764 613 E CB 1.818 31.950 29.700 0.720 0.000 1.252 613 E HN 0.886 nan 8.360 nan 0.000 0.449 614 K N 0.331 120.877 120.400 0.244 0.000 2.562 614 K HA 0.389 4.702 4.320 -0.012 0.000 0.267 614 K C -0.588 176.098 176.600 0.144 0.000 0.938 614 K CA -0.863 55.529 56.287 0.174 0.000 0.840 614 K CB 1.468 34.049 32.500 0.135 0.000 1.390 614 K HN 0.531 nan 8.250 nan 0.000 0.428 615 T N -1.523 113.100 114.554 0.116 0.000 2.698 615 T HA 0.008 4.351 4.350 -0.012 0.000 0.295 615 T C 1.488 176.232 174.700 0.073 0.000 1.007 615 T CA 0.328 62.483 62.100 0.091 0.000 0.980 615 T CB 0.402 69.316 68.868 0.076 0.000 1.036 615 T HN 0.752 nan 8.240 nan 0.000 0.526 616 T N -2.392 112.197 114.554 0.058 0.000 3.098 616 T HA -0.065 4.278 4.350 -0.012 0.000 0.266 616 T C 1.160 175.882 174.700 0.038 0.000 1.145 616 T CA 1.157 63.284 62.100 0.044 0.000 1.092 616 T CB -0.755 68.134 68.868 0.034 0.000 0.908 616 T HN 0.844 nan 8.240 nan 0.000 0.526 617 D N 0.073 120.497 120.400 0.041 0.000 2.355 617 D HA 0.336 4.969 4.640 -0.012 0.000 0.206 617 D C 1.733 178.054 176.300 0.035 0.000 1.010 617 D CA 0.619 54.639 54.000 0.033 0.000 0.875 617 D CB -0.368 40.451 40.800 0.032 0.000 0.966 617 D HN 0.467 nan 8.370 nan 0.000 0.512 618 G N -0.039 108.788 108.800 0.046 0.000 2.284 618 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.201 618 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.201 618 G C 0.035 174.967 174.900 0.054 0.000 0.998 618 G CA -0.019 45.108 45.100 0.045 0.000 0.651 618 G HN 0.546 nan 8.290 nan 0.000 0.489 619 Q N 1.520 121.354 119.800 0.056 0.000 2.244 619 Q HA 0.326 4.659 4.340 -0.012 0.000 0.278 619 Q C 0.512 176.563 176.000 0.086 0.000 1.093 619 Q CA 0.011 55.851 55.803 0.062 0.000 0.916 619 Q CB 0.273 29.045 28.738 0.057 0.000 1.159 619 Q HN 0.573 nan 8.270 nan 0.000 0.384 620 Q N 4.423 124.276 119.800 0.089 0.000 2.337 620 Q HA 0.106 4.439 4.340 -0.012 0.000 0.270 620 Q C 0.309 176.392 176.000 0.137 0.000 1.002 620 Q CA 0.139 56.013 55.803 0.119 0.000 0.888 620 Q CB 0.520 29.320 28.738 0.104 0.000 1.222 620 Q HN 0.881 nan 8.270 nan 0.000 0.400 621 I N 0.356 121.043 120.570 0.194 0.000 4.225 621 I HA 0.474 4.637 4.170 -0.012 0.000 0.327 621 I C -0.952 175.358 176.117 0.322 0.000 1.422 621 I CA -0.580 60.843 61.300 0.206 0.000 1.150 621 I CB 0.483 38.590 38.000 0.179 0.000 1.192 621 I HN 0.535 nan 8.210 nan 0.000 0.440 622 W N 2.452 123.812 121.300 0.101 0.000 3.800 622 W HA 0.519 5.170 4.660 -0.014 0.000 0.299 622 W C -2.016 174.577 176.519 0.124 0.000 1.231 622 W CA -0.921 56.484 57.345 0.100 0.000 1.232 622 W CB 1.176 30.714 29.460 0.131 0.000 1.291 622 W HN 0.140 nan 8.180 nan 0.000 0.514 623 E N 6.215 126.244 120.200 -0.285 0.000 2.409 623 E HA 0.454 4.797 4.350 -0.012 0.000 0.259 623 E C -1.724 174.620 176.600 -0.427 0.000 0.932 623 E CA -0.618 55.553 56.400 -0.382 0.000 0.809 623 E CB 0.945 30.584 29.700 -0.101 0.000 1.341 623 E HN 0.439 nan 8.360 nan 0.000 0.405 624 M N 3.126 122.324 119.600 -0.671 0.000 2.436 624 M HA 0.306 4.779 4.480 -0.012 0.000 0.331 624 M C -0.808 175.368 176.300 -0.207 0.000 1.135 624 M CA -0.311 54.789 55.300 -0.334 0.000 0.987 624 M CB 1.807 34.241 32.600 -0.277 0.000 1.687 624 M HN 0.400 nan 8.290 nan 0.000 0.445 625 E N 3.586 123.722 120.200 -0.106 0.000 2.282 625 E HA 0.499 4.842 4.350 -0.012 0.000 0.247 625 E C -0.738 175.827 176.600 -0.058 0.000 1.113 625 E CA -0.517 55.835 56.400 -0.080 0.000 1.095 625 E CB 0.235 29.901 29.700 -0.057 0.000 1.328 625 E HN 0.880 nan 8.360 nan 0.000 0.463 626 A N 2.693 125.484 122.820 -0.049 0.000 2.624 626 A HA -0.056 4.257 4.320 -0.012 0.000 0.231 626 A C 0.421 177.967 177.584 -0.062 0.000 1.034 626 A CA 0.468 52.455 52.037 -0.083 0.000 0.754 626 A CB 0.107 19.063 19.000 -0.073 0.000 0.953 626 A HN 0.534 nan 8.150 nan 0.000 0.509 627 T N 2.537 117.051 114.554 -0.067 0.000 2.779 627 T HA 0.430 4.773 4.350 -0.012 0.000 0.296 627 T C 0.404 175.078 174.700 -0.044 0.000 0.938 627 T CA 0.255 62.327 62.100 -0.047 0.000 1.119 627 T CB 0.136 68.982 68.868 -0.037 0.000 0.891 627 T HN 1.243 nan 8.240 nan 0.000 0.526 628 V N 1.074 120.964 119.914 -0.041 0.000 2.850 628 V HA 0.709 4.822 4.120 -0.012 0.000 0.315 628 V C -0.351 175.738 176.094 -0.008 0.000 1.064 628 V CA -0.911 61.365 62.300 -0.040 0.000 0.979 628 V CB 1.963 33.738 31.823 -0.080 0.000 1.039 628 V HN 0.659 nan 8.190 nan 0.000 0.452 629 D N 0.937 121.355 120.400 0.029 0.000 2.627 629 D HA 0.586 5.219 4.640 -0.012 0.000 0.259 629 D C -0.938 175.401 176.300 0.066 0.000 1.164 629 D CA -0.602 53.433 54.000 0.059 0.000 1.087 629 D CB 1.734 42.598 40.800 0.107 0.000 1.217 629 D HN 0.647 nan 8.370 nan 0.000 0.630 630 K N 0.518 120.967 120.400 0.081 0.000 2.615 630 K HA 0.390 4.703 4.320 -0.012 0.000 0.249 630 K C -1.762 174.897 176.600 0.098 0.000 0.977 630 K CA -0.554 55.779 56.287 0.077 0.000 0.833 630 K CB 1.994 34.519 32.500 0.042 0.000 1.208 630 K HN 0.135 nan 8.250 nan 0.000 0.443 631 D N 1.996 122.480 120.400 0.139 0.000 2.476 631 D HA 0.184 4.817 4.640 -0.012 0.000 0.251 631 D C 0.247 176.614 176.300 0.112 0.000 1.291 631 D CA -0.409 53.674 54.000 0.139 0.000 0.939 631 D CB 1.209 42.162 40.800 0.255 0.000 1.221 631 D HN 0.280 nan 8.370 nan 0.000 0.567 632 K N 0.640 121.083 120.400 0.073 0.000 2.155 632 K HA -0.084 4.229 4.320 -0.012 0.000 0.203 632 K C 1.907 178.541 176.600 0.057 0.000 1.052 632 K CA 1.044 57.365 56.287 0.058 0.000 0.948 632 K CB 0.120 32.643 32.500 0.040 0.000 0.728 632 K HN 0.426 nan 8.250 nan 0.000 0.448 633 S N 0.750 116.485 115.700 0.058 0.000 2.368 633 S HA -0.166 4.297 4.470 -0.012 0.000 0.224 633 S C 1.243 175.885 174.600 0.069 0.000 1.029 633 S CA 0.474 58.706 58.200 0.053 0.000 0.988 633 S CB -0.213 63.014 63.200 0.045 0.000 0.838 633 S HN 0.117 nan 8.310 nan 0.000 0.462 634 Q N 4.109 123.972 119.800 0.104 0.000 2.300 634 Q HA 0.286 4.619 4.340 -0.012 0.000 0.262 634 Q C -1.341 174.714 176.000 0.091 0.000 1.109 634 Q CA -2.281 53.597 55.803 0.125 0.000 0.905 634 Q CB 0.864 29.744 28.738 0.236 0.000 1.280 634 Q HN 0.303 nan 8.270 nan 0.000 0.426 635 P HA -0.163 nan 4.420 nan 0.000 0.202 635 P C -0.508 176.820 177.300 0.047 0.000 1.149 635 P CA 1.333 64.458 63.100 0.042 0.000 0.931 635 P CB 0.259 31.971 31.700 0.020 0.000 0.762 636 N N -0.756 117.959 118.700 0.026 0.000 2.839 636 N HA 0.316 5.049 4.740 -0.012 0.000 0.314 636 N C -0.013 175.553 175.510 0.093 0.000 1.449 636 N CA 0.097 53.162 53.050 0.025 0.000 1.050 636 N CB -0.208 38.230 38.487 -0.081 0.000 1.364 636 N HN 0.230 nan 8.380 nan 0.000 0.512 637 M N 0.077 119.733 119.600 0.093 0.000 2.658 637 M HA 0.533 5.006 4.480 -0.012 0.000 0.295 637 M C -1.433 174.757 176.300 -0.183 0.000 1.248 637 M CA -1.008 54.268 55.300 -0.040 0.000 0.843 637 M CB 2.381 34.828 32.600 -0.254 0.000 1.749 637 M HN -0.048 nan 8.290 nan 0.000 0.464 638 L N 1.122 122.078 121.223 -0.445 0.000 2.464 638 L HA 0.612 4.945 4.340 -0.012 0.000 0.266 638 L C -1.965 174.536 176.870 -0.614 0.000 0.965 638 L CA -0.013 54.522 54.840 -0.508 0.000 0.833 638 L CB 1.927 43.611 42.059 -0.624 0.000 1.296 638 L HN 0.483 nan 8.230 nan 0.000 0.405 639 F N 5.108 125.007 119.950 -0.084 0.000 2.375 639 F HA 0.622 5.146 4.527 -0.005 0.000 0.361 639 F C 0.106 175.850 175.800 -0.092 0.000 1.117 639 F CA -0.831 57.128 58.000 -0.069 0.000 1.037 639 F CB 1.596 40.571 39.000 -0.042 0.000 1.192 639 F HN 0.240 nan 8.300 nan 0.000 0.452 640 V N 0.170 120.098 119.914 0.022 0.000 2.715 640 V HA 0.596 4.709 4.120 -0.012 0.000 0.310 640 V C -0.564 175.502 176.094 -0.047 0.000 1.054 640 V CA -0.904 61.370 62.300 -0.042 0.000 0.928 640 V CB 1.956 33.708 31.823 -0.118 0.000 1.007 640 V HN 0.764 nan 8.190 nan 0.000 0.437 641 E N 3.711 123.874 120.200 -0.063 0.000 2.046 641 E HA 0.425 4.768 4.350 -0.012 0.000 0.279 641 E C -0.289 176.219 176.600 -0.153 0.000 0.989 641 E CA -0.747 55.609 56.400 -0.073 0.000 0.798 641 E CB 0.917 30.589 29.700 -0.046 0.000 1.086 641 E HN 0.779 nan 8.360 nan 0.000 0.399 642 I N 7.938 128.395 120.570 -0.189 0.000 2.943 642 I HA -0.080 4.083 4.170 -0.012 0.000 0.296 642 I C -1.574 174.409 176.117 -0.222 0.000 1.220 642 I CA -0.711 60.387 61.300 -0.338 0.000 1.409 642 I CB -0.140 37.762 38.000 -0.164 0.000 1.374 642 I HN 0.445 nan 8.210 nan 0.000 0.545 643 P HA 0.065 nan 4.420 nan 0.000 0.275 643 P C -0.966 176.363 177.300 0.050 0.000 1.266 643 P CA -0.490 62.544 63.100 -0.111 0.000 0.793 643 P CB 0.511 32.132 31.700 -0.132 0.000 1.074 644 E N -0.061 120.174 120.200 0.058 0.000 2.197 644 E HA 0.185 4.528 4.350 -0.012 0.000 0.281 644 E C -0.621 175.910 176.600 -0.116 0.000 0.995 644 E CA -0.907 55.484 56.400 -0.015 0.000 0.808 644 E CB 0.360 30.061 29.700 0.001 0.000 1.093 644 E HN 0.298 nan 8.360 nan 0.000 0.394 645 Y N 3.760 123.656 120.300 -0.673 0.000 2.652 645 Y HA -0.099 4.443 4.550 -0.013 0.000 0.344 645 Y C 1.659 177.159 175.900 -0.667 0.000 1.254 645 Y CA 0.004 57.521 58.100 -0.972 0.000 1.480 645 Y CB 0.831 38.585 38.460 -1.176 0.000 1.345 645 Y HN 0.737 nan 8.280 nan 0.000 0.617 646 R N 2.498 121.954 120.500 -1.740 0.000 2.096 646 R HA -0.182 4.151 4.340 -0.012 0.000 0.229 646 R C 0.480 176.329 176.300 -0.752 0.000 1.134 646 R CA 1.541 56.967 56.100 -1.124 0.000 0.917 646 R CB -0.725 28.843 30.300 -1.220 0.000 0.832 646 R HN 0.622 nan 8.270 nan 0.000 0.430 647 N N 1.518 119.681 118.700 -0.895 0.000 2.415 647 N HA 0.019 4.752 4.740 -0.012 0.000 0.250 647 N C -0.312 175.171 175.510 -0.045 0.000 1.127 647 N CA 0.055 52.943 53.050 -0.270 0.000 0.945 647 N CB 1.105 39.525 38.487 -0.112 0.000 1.196 647 N HN 0.335 nan 8.380 nan 0.000 0.499 648 K N 1.797 122.185 120.400 -0.019 0.000 2.432 648 K HA -0.034 4.279 4.320 -0.012 0.000 0.196 648 K C -0.210 176.267 176.600 -0.204 0.000 1.038 648 K CA 0.619 56.841 56.287 -0.110 0.000 0.986 648 K CB 0.084 32.491 32.500 -0.155 0.000 0.782 648 K HN 0.584 nan 8.250 nan 0.000 0.485 649 H N 0.550 119.606 119.070 -0.023 0.000 2.553 649 H HA 0.263 4.813 4.556 -0.010 0.000 0.222 649 H C -0.706 174.618 175.328 -0.006 0.000 1.779 649 H CA -0.208 55.832 56.048 -0.013 0.000 1.241 649 H CB -0.264 29.489 29.762 -0.014 0.000 1.647 649 H HN 0.075 nan 8.280 nan 0.000 0.523 650 I N 0.644 121.241 120.570 0.044 0.000 2.493 650 I HA 0.297 4.460 4.170 -0.012 0.000 0.298 650 I C 0.312 176.429 176.117 -0.001 0.000 0.998 650 I CA -0.896 60.426 61.300 0.036 0.000 1.137 650 I CB 1.302 39.325 38.000 0.037 0.000 1.310 650 I HN 0.252 nan 8.210 nan 0.000 0.445 651 R N 3.337 123.839 120.500 0.004 0.000 2.397 651 R HA 0.239 4.572 4.340 -0.012 0.000 0.241 651 R C -0.084 176.203 176.300 -0.022 0.000 0.914 651 R CA 0.106 56.200 56.100 -0.010 0.000 1.071 651 R CB 0.202 30.502 30.300 -0.000 0.000 1.116 651 R HN 0.595 nan 8.270 nan 0.000 0.524 652 T N 1.807 116.349 114.554 -0.019 0.000 2.900 652 T HA 0.473 4.816 4.350 -0.012 0.000 0.295 652 T C -2.797 171.889 174.700 -0.023 0.000 1.044 652 T CA -2.223 59.862 62.100 -0.024 0.000 0.995 652 T CB 2.181 71.041 68.868 -0.013 0.000 1.072 652 T HN -0.133 nan 8.240 nan 0.000 0.473 653 P HA 0.361 nan 4.420 nan 0.000 0.272 653 P C -0.541 176.760 177.300 0.002 0.000 1.230 653 P CA -0.313 62.809 63.100 0.036 0.000 0.788 653 P CB 0.748 32.513 31.700 0.107 0.000 0.949 654 V N -2.202 117.699 119.914 -0.022 0.000 3.181 654 V HA 0.744 4.857 4.120 -0.012 0.000 0.314 654 V C -0.484 175.610 176.094 -0.000 0.000 1.173 654 V CA -1.155 61.121 62.300 -0.039 0.000 1.052 654 V CB 1.585 33.311 31.823 -0.162 0.000 1.123 654 V HN 0.282 nan 8.190 nan 0.000 0.454 655 K N 0.251 120.680 120.400 0.049 0.000 2.376 655 K HA 0.824 5.137 4.320 -0.012 0.000 0.257 655 K C -1.280 175.442 176.600 0.203 0.000 0.939 655 K CA -0.383 55.958 56.287 0.089 0.000 0.809 655 K CB 1.606 34.146 32.500 0.067 0.000 1.121 655 K HN 0.763 nan 8.250 nan 0.000 0.425 656 V N 3.481 123.563 119.914 0.279 0.000 3.074 656 V HA 0.591 4.705 4.120 -0.012 0.000 0.314 656 V C -0.908 175.390 176.094 0.340 0.000 1.117 656 V CA -0.941 61.616 62.300 0.429 0.000 1.014 656 V CB 2.518 34.753 31.823 0.687 0.000 1.057 656 V HN 0.831 nan 8.190 nan 0.000 0.438 657 N N 1.554 120.407 118.700 0.255 0.000 2.229 657 N HA 0.681 5.414 4.740 -0.012 0.000 0.298 657 N C -1.463 173.983 175.510 -0.107 0.000 1.114 657 N CA -0.236 52.847 53.050 0.055 0.000 0.776 657 N CB 2.664 41.178 38.487 0.044 0.000 1.501 657 N HN 0.608 nan 8.380 nan 0.000 0.474 658 F N -0.154 119.558 119.950 -0.396 0.000 2.608 658 F HA 0.697 5.219 4.527 -0.008 0.000 0.309 658 F C -1.251 174.332 175.800 -0.361 0.000 1.103 658 F CA -1.076 56.499 58.000 -0.708 0.000 0.954 658 F CB 0.716 38.784 39.000 -1.553 0.000 1.267 658 F HN 0.479 nan 8.300 nan 0.000 0.444 659 Y N 0.581 120.795 120.300 -0.144 0.000 2.857 659 Y HA 0.920 5.464 4.550 -0.010 0.000 0.318 659 Y C -1.816 174.084 175.900 -0.001 0.000 1.313 659 Y CA -2.058 55.971 58.100 -0.119 0.000 1.117 659 Y CB 0.881 39.264 38.460 -0.128 0.000 1.344 659 Y HN 0.536 nan 8.280 nan 0.000 0.525 660 V N 2.399 122.504 119.914 0.319 0.000 2.789 660 V HA 0.578 4.692 4.120 -0.012 0.000 0.311 660 V C -0.643 175.612 176.094 0.269 0.000 1.073 660 V CA -0.912 61.504 62.300 0.193 0.000 0.921 660 V CB 1.770 33.679 31.823 0.145 0.000 1.009 660 V HN 0.767 nan 8.190 nan 0.000 0.426 661 I N 0.321 121.002 120.570 0.186 0.000 2.512 661 I HA 0.574 4.737 4.170 -0.012 0.000 0.287 661 I C 0.045 176.219 176.117 0.094 0.000 1.069 661 I CA -0.405 60.989 61.300 0.156 0.000 1.056 661 I CB 1.829 39.951 38.000 0.203 0.000 1.229 661 I HN 0.514 nan 8.210 nan 0.000 0.429 662 N N 3.062 121.812 118.700 0.083 0.000 2.388 662 N HA 0.215 4.948 4.740 -0.012 0.000 0.176 662 N C 1.162 176.701 175.510 0.048 0.000 1.062 662 N CA 0.672 53.762 53.050 0.067 0.000 0.895 662 N CB 0.871 39.404 38.487 0.078 0.000 1.018 662 N HN 0.908 nan 8.380 nan 0.000 0.456 663 G N 0.518 109.344 108.800 0.043 0.000 3.128 663 G HA2 0.103 4.056 3.960 -0.012 0.000 0.158 663 G HA3 0.103 4.056 3.960 -0.012 0.000 0.158 663 G C 0.814 175.729 174.900 0.025 0.000 1.289 663 G CA 0.217 45.335 45.100 0.030 0.000 0.829 663 G HN 0.093 nan 8.290 nan 0.000 0.618 664 K N -1.754 118.656 120.400 0.016 0.000 3.179 664 K HA 0.198 4.511 4.320 -0.012 0.000 0.217 664 K C 1.880 178.473 176.600 -0.012 0.000 2.086 664 K CA -0.093 56.197 56.287 0.005 0.000 1.488 664 K CB -0.122 32.380 32.500 0.003 0.000 2.388 664 K HN 0.004 nan 8.250 nan 0.000 0.586 665 R N 1.733 122.226 120.500 -0.012 0.000 2.140 665 R HA 0.144 4.477 4.340 -0.012 0.000 0.213 665 R C 0.013 176.298 176.300 -0.025 0.000 1.059 665 R CA 0.637 56.722 56.100 -0.025 0.000 1.000 665 R CB -0.166 30.122 30.300 -0.020 0.000 0.910 665 R HN 0.145 nan 8.270 nan 0.000 0.455 666 K N 2.509 122.907 120.400 -0.004 0.000 2.095 666 K HA 0.060 4.373 4.320 -0.012 0.000 0.258 666 K C 0.298 176.907 176.600 0.015 0.000 1.120 666 K CA 0.200 56.493 56.287 0.010 0.000 1.026 666 K CB 0.310 32.829 32.500 0.032 0.000 1.256 666 K HN -0.068 nan 8.250 nan 0.000 0.360 667 R N 2.033 122.522 120.500 -0.018 0.000 2.574 667 R HA 0.127 4.460 4.340 -0.012 0.000 0.288 667 R C -0.296 175.976 176.300 -0.046 0.000 1.004 667 R CA -0.313 55.764 56.100 -0.039 0.000 0.895 667 R CB 1.680 31.878 30.300 -0.170 0.000 1.191 667 R HN 0.605 nan 8.270 nan 0.000 0.444 668 S N 2.898 118.610 115.700 0.020 0.000 2.633 668 S HA 0.199 4.662 4.470 -0.012 0.000 0.257 668 S C 0.095 174.659 174.600 -0.059 0.000 1.265 668 S CA -0.509 57.700 58.200 0.015 0.000 0.980 668 S CB 0.849 64.103 63.200 0.091 0.000 1.017 668 S HN 0.608 nan 8.310 nan 0.000 0.577 669 Q N 1.221 120.978 119.800 -0.073 0.000 2.256 669 Q HA 0.437 4.770 4.340 -0.012 0.000 0.232 669 Q C -2.305 173.604 176.000 -0.153 0.000 0.965 669 Q CA -2.116 53.614 55.803 -0.122 0.000 0.908 669 Q CB 0.115 28.779 28.738 -0.123 0.000 1.209 669 Q HN 0.596 nan 8.270 nan 0.000 0.489 670 P HA 0.070 nan 4.420 nan 0.000 0.276 670 P C -0.687 176.343 177.300 -0.450 0.000 1.243 670 P CA -0.107 62.860 63.100 -0.222 0.000 0.768 670 P CB 0.859 32.474 31.700 -0.143 0.000 0.856 671 Q N 2.067 121.434 119.800 -0.721 0.000 2.214 671 Q HA 0.300 4.633 4.340 -0.012 0.000 0.251 671 Q C -0.132 175.418 176.000 -0.749 0.000 0.936 671 Q CA -0.435 54.787 55.803 -0.969 0.000 0.894 671 Q CB 0.637 28.347 28.738 -1.715 0.000 1.252 671 Q HN 0.446 nan 8.270 nan 0.000 0.448 672 H N 1.703 120.623 119.070 -0.250 0.000 2.525 672 H HA 0.500 5.049 4.556 -0.012 0.000 0.339 672 H C -0.957 174.525 175.328 0.256 0.000 1.109 672 H CA -0.010 56.034 56.048 -0.007 0.000 1.352 672 H CB 0.637 30.402 29.762 0.005 0.000 1.461 672 H HN 0.526 nan 8.280 nan 0.000 0.533 673 F N 0.301 120.376 119.950 0.209 0.000 2.703 673 F HA 0.319 4.837 4.527 -0.014 0.000 0.308 673 F C -1.191 174.620 175.800 0.018 0.000 1.126 673 F CA -0.497 57.593 58.000 0.148 0.000 0.959 673 F CB 1.877 41.033 39.000 0.260 0.000 1.297 673 F HN 0.541 nan 8.300 nan 0.000 0.441 674 T N 0.667 114.732 114.554 -0.815 0.000 2.952 674 T HA 0.539 4.882 4.350 -0.012 0.000 0.305 674 T C -1.561 172.684 174.700 -0.758 0.000 1.064 674 T CA -0.596 61.175 62.100 -0.549 0.000 1.008 674 T CB 1.277 69.932 68.868 -0.356 0.000 1.078 674 T HN 0.507 nan 8.240 nan 0.000 0.459 675 Y N 1.282 121.413 120.300 -0.282 0.000 2.328 675 Y HA 0.401 4.942 4.550 -0.014 0.000 0.337 675 Y C 1.122 176.923 175.900 -0.164 0.000 1.008 675 Y CA -0.750 57.210 58.100 -0.233 0.000 1.129 675 Y CB 1.111 39.444 38.460 -0.213 0.000 1.185 675 Y HN 0.706 nan 8.280 nan 0.000 0.476 676 H N 4.230 123.294 119.070 -0.011 0.000 2.483 676 H HA 0.248 4.797 4.556 -0.012 0.000 0.338 676 H C -2.241 173.018 175.328 -0.115 0.000 1.152 676 H CA -2.493 53.511 56.048 -0.074 0.000 1.264 676 H CB 1.282 30.999 29.762 -0.076 0.000 1.510 676 H HN 0.392 nan 8.280 nan 0.000 0.530 677 P HA -0.111 nan 4.420 nan 0.000 0.267 677 P C -0.105 177.106 177.300 -0.149 0.000 1.200 677 P CA -0.093 62.954 63.100 -0.088 0.000 0.772 677 P CB 0.495 32.152 31.700 -0.071 0.000 0.855 678 V N 0.000 119.768 119.914 -0.243 0.000 2.409 678 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 678 V CA 0.000 62.114 62.300 -0.311 0.000 1.235 678 V CB 0.000 31.686 31.823 -0.228 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556