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 3krm_1_A DATA FIRST_RESID 405 DATA SEQUENCE QEMVQVFIPA QAVGAIIGKK GQHIKQLSRF ASASIKIAPP ETPDSKVRMV DATA SEQUENCE IITGPPEAQF KAQGRIYGKL KEENFFGPKE EVKLETHIRV PASAAGRVIG DATA SEQUENCE KGGKTVNELQ NLTAAEVVVP RDQTPDENDQ VIVKIIGHFY ASQMAQRKIR DATA SEQUENCE DILAQVKQ 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 405 Q HA 0.000 nan 4.340 nan 0.000 0.214 405 Q C 0.000 176.006 176.000 0.010 0.000 1.003 405 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 405 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 406 E N 2.230 122.439 120.200 0.014 0.000 2.312 406 E HA 0.589 4.939 4.350 0.001 0.000 0.259 406 E C -0.403 176.207 176.600 0.017 0.000 1.122 406 E CA -0.849 55.561 56.400 0.017 0.000 0.922 406 E CB 1.375 31.089 29.700 0.023 0.000 1.109 406 E HN 0.449 nan 8.360 nan 0.000 0.442 407 M N 1.674 121.285 119.600 0.018 0.000 2.393 407 M HA 0.419 4.899 4.480 0.001 0.000 0.299 407 M C -2.045 174.267 176.300 0.020 0.000 1.103 407 M CA -0.821 54.488 55.300 0.015 0.000 0.910 407 M CB 1.986 34.592 32.600 0.011 0.000 1.659 407 M HN 0.391 nan 8.290 nan 0.000 0.445 408 V N 3.974 123.894 119.914 0.009 0.000 2.841 408 V HA 0.443 4.563 4.120 0.001 0.000 0.310 408 V C -1.138 174.930 176.094 -0.044 0.000 1.090 408 V CA -0.682 61.624 62.300 0.010 0.000 0.930 408 V CB 2.547 34.385 31.823 0.025 0.000 1.014 408 V HN 0.869 nan 8.190 nan 0.000 0.425 409 Q N 2.535 122.293 119.800 -0.070 0.000 2.325 409 Q HA 0.700 5.040 4.340 0.001 0.000 0.262 409 Q C -1.161 174.596 176.000 -0.404 0.000 0.968 409 Q CA -0.502 55.139 55.803 -0.269 0.000 0.877 409 Q CB 2.475 31.036 28.738 -0.295 0.000 1.253 409 Q HN 0.557 nan 8.270 nan 0.000 0.448 410 V N 3.642 123.274 119.914 -0.471 0.000 2.409 410 V HA 0.422 4.543 4.120 0.001 0.000 0.291 410 V C -0.824 174.935 176.094 -0.558 0.000 1.020 410 V CA -0.713 61.368 62.300 -0.365 0.000 0.848 410 V CB 0.514 32.237 31.823 -0.166 0.000 0.990 410 V HN 0.614 nan 8.190 nan 0.000 0.430 411 F N 5.836 125.697 119.950 -0.148 0.000 2.411 411 F HA 0.639 5.166 4.527 0.000 0.000 0.355 411 F C 0.456 176.180 175.800 -0.127 0.000 1.117 411 F CA -0.542 57.374 58.000 -0.139 0.000 1.139 411 F CB 0.950 39.858 39.000 -0.153 0.000 1.120 411 F HN 0.428 nan 8.300 nan 0.000 0.493 412 I N 0.958 121.524 120.570 -0.006 0.000 2.693 412 I HA 0.667 4.838 4.170 0.001 0.000 0.303 412 I C -2.868 173.212 176.117 -0.061 0.000 1.025 412 I CA -3.109 58.151 61.300 -0.067 0.000 1.086 412 I CB 1.944 39.861 38.000 -0.139 0.000 1.268 412 I HN 0.204 nan 8.210 nan 0.000 0.440 413 P HA 0.007 nan 4.420 nan 0.000 0.264 413 P C 0.408 177.607 177.300 -0.168 0.000 1.183 413 P CA 0.252 63.268 63.100 -0.140 0.000 0.763 413 P CB 0.977 32.536 31.700 -0.235 0.000 0.807 414 A N 4.420 127.181 122.820 -0.098 0.000 1.972 414 A HA -0.211 4.109 4.320 0.001 0.000 0.219 414 A C 1.794 179.322 177.584 -0.094 0.000 1.169 414 A CA 1.293 53.285 52.037 -0.076 0.000 0.635 414 A CB -0.936 18.043 19.000 -0.036 0.000 0.810 414 A HN 0.674 nan 8.150 nan 0.000 0.446 415 Q N -0.678 119.062 119.800 -0.101 0.000 2.515 415 Q HA 0.155 4.495 4.340 0.001 0.000 0.212 415 Q C 1.285 177.209 176.000 -0.127 0.000 0.970 415 Q CA 1.101 56.880 55.803 -0.040 0.000 0.941 415 Q CB -0.375 28.413 28.738 0.084 0.000 0.998 415 Q HN 0.551 nan 8.270 nan 0.000 0.518 416 A N 0.456 123.043 122.820 -0.388 0.000 2.348 416 A HA 0.254 4.575 4.320 0.001 0.000 0.224 416 A C 1.978 179.427 177.584 -0.224 0.000 1.227 416 A CA -0.042 51.662 52.037 -0.555 0.000 0.885 416 A CB 0.116 18.524 19.000 -0.987 0.000 0.933 416 A HN 0.149 nan 8.150 nan 0.000 0.506 417 V N 0.253 120.084 119.914 -0.139 0.000 2.287 417 V HA -0.229 3.891 4.120 0.001 0.000 0.248 417 V C 2.847 178.916 176.094 -0.042 0.000 1.053 417 V CA 2.206 64.459 62.300 -0.078 0.000 1.027 417 V CB -1.384 30.407 31.823 -0.053 0.000 0.646 417 V HN 0.550 nan 8.190 nan 0.000 0.447 418 G N -0.168 108.619 108.800 -0.022 0.000 2.491 418 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 418 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 418 G C 1.800 176.694 174.900 -0.009 0.000 1.180 418 G CA 1.322 46.422 45.100 0.000 0.000 0.774 418 G HN 0.638 nan 8.290 nan 0.000 0.562 419 A N 0.734 123.551 122.820 -0.006 0.000 1.917 419 A HA -0.042 4.279 4.320 0.001 0.000 0.219 419 A C 2.318 179.801 177.584 -0.169 0.000 1.182 419 A CA 1.654 53.658 52.037 -0.055 0.000 0.633 419 A CB -0.291 18.740 19.000 0.051 0.000 0.819 419 A HN 0.333 nan 8.150 nan 0.000 0.448 420 I N -0.709 119.810 120.570 -0.085 0.000 2.617 420 I HA -0.106 4.064 4.170 0.001 0.000 0.256 420 I C 2.196 178.423 176.117 0.185 0.000 1.167 420 I CA 0.978 62.289 61.300 0.019 0.000 1.469 420 I CB -0.923 37.078 38.000 0.003 0.000 1.098 420 I HN 0.317 nan 8.210 nan 0.000 0.436 421 I N 0.230 120.848 120.570 0.080 0.000 2.296 421 I HA 0.125 4.295 4.170 0.001 0.000 0.242 421 I C 1.207 177.394 176.117 0.116 0.000 1.087 421 I CA 0.858 62.209 61.300 0.086 0.000 1.393 421 I CB -0.335 37.686 38.000 0.035 0.000 1.093 421 I HN 0.336 nan 8.210 nan 0.000 0.421 422 G N 1.350 110.192 108.800 0.070 0.000 2.662 422 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 422 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 422 G C -0.570 174.354 174.900 0.040 0.000 1.271 422 G CA -0.886 44.254 45.100 0.067 0.000 0.816 422 G HN 0.158 nan 8.290 nan 0.000 0.608 423 K N 1.003 121.420 120.400 0.030 0.000 2.466 423 K HA 0.172 4.492 4.320 0.001 0.000 0.278 423 K C 0.752 177.366 176.600 0.023 0.000 1.048 423 K CA 0.913 57.212 56.287 0.021 0.000 1.088 423 K CB 0.109 32.618 32.500 0.016 0.000 0.884 423 K HN 0.654 nan 8.250 nan 0.000 0.478 424 K N 1.809 122.220 120.400 0.018 0.000 3.077 424 K HA -0.264 4.056 4.320 0.001 0.000 0.264 424 K C 0.720 177.332 176.600 0.020 0.000 1.008 424 K CA 0.597 56.894 56.287 0.016 0.000 0.740 424 K CB -1.859 30.649 32.500 0.013 0.000 1.273 424 K HN 1.129 nan 8.250 nan 0.000 0.477 425 G N -0.125 108.691 108.800 0.026 0.000 2.196 425 G HA2 -0.449 3.511 3.960 0.001 0.000 0.268 425 G HA3 -0.449 3.511 3.960 0.001 0.000 0.268 425 G C 0.920 175.842 174.900 0.038 0.000 0.975 425 G CA 0.974 46.092 45.100 0.030 0.000 0.648 425 G HN 0.554 nan 8.290 nan 0.000 0.538 426 Q N -1.177 118.650 119.800 0.044 0.000 2.096 426 Q HA -0.207 4.134 4.340 0.001 0.000 0.208 426 Q C 2.142 178.175 176.000 0.056 0.000 0.993 426 Q CA 1.828 57.658 55.803 0.044 0.000 0.862 426 Q CB -0.267 28.499 28.738 0.047 0.000 0.915 426 Q HN 0.820 nan 8.270 nan 0.000 0.416 427 H N 0.077 119.143 119.070 -0.008 0.000 2.363 427 H HA -0.035 4.521 4.556 0.000 0.000 0.301 427 H C 2.064 177.383 175.328 -0.015 0.000 1.074 427 H CA 1.182 57.221 56.048 -0.015 0.000 1.354 427 H CB 0.057 29.808 29.762 -0.019 0.000 1.397 427 H HN 0.286 nan 8.280 nan 0.000 0.516 428 I N 0.981 121.543 120.570 -0.013 0.000 2.315 428 I HA -0.222 3.949 4.170 0.001 0.000 0.248 428 I C 2.160 178.225 176.117 -0.087 0.000 1.117 428 I CA 1.144 62.406 61.300 -0.065 0.000 1.404 428 I CB -0.080 37.929 38.000 0.015 0.000 1.071 428 I HN 0.147 nan 8.210 nan 0.000 0.419 429 K N -0.025 120.346 120.400 -0.049 0.000 2.097 429 K HA -0.243 4.077 4.320 0.001 0.000 0.205 429 K C 2.065 178.636 176.600 -0.048 0.000 1.050 429 K CA 1.429 57.697 56.287 -0.033 0.000 0.938 429 K CB -0.236 32.257 32.500 -0.012 0.000 0.718 429 K HN 0.471 nan 8.250 nan 0.000 0.442 430 Q N 0.821 120.567 119.800 -0.090 0.000 2.297 430 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 430 Q C 1.896 177.824 176.000 -0.120 0.000 0.962 430 Q CA 0.766 56.511 55.803 -0.095 0.000 0.879 430 Q CB 0.185 28.851 28.738 -0.120 0.000 0.947 430 Q HN 0.180 nan 8.270 nan 0.000 0.462 431 L N 0.129 121.222 121.223 -0.216 0.000 2.249 431 L HA 0.027 4.368 4.340 0.001 0.000 0.207 431 L C 2.095 178.972 176.870 0.012 0.000 1.090 431 L CA 1.753 56.488 54.840 -0.175 0.000 0.802 431 L CB -0.341 41.519 42.059 -0.331 0.000 0.947 431 L HN 0.206 nan 8.230 nan 0.000 0.453 432 S N -1.001 114.692 115.700 -0.010 0.000 2.387 432 S HA -0.134 4.336 4.470 0.001 0.000 0.226 432 S C 2.116 176.738 174.600 0.036 0.000 1.026 432 S CA 0.656 58.868 58.200 0.019 0.000 0.972 432 S CB -0.496 62.703 63.200 -0.001 0.000 0.814 432 S HN 0.405 nan 8.310 nan 0.000 0.477 433 R N 0.530 121.052 120.500 0.037 0.000 2.080 433 R HA -0.089 4.252 4.340 0.001 0.000 0.236 433 R C 2.146 178.489 176.300 0.072 0.000 1.137 433 R CA 1.857 57.982 56.100 0.042 0.000 0.943 433 R CB -0.532 29.792 30.300 0.040 0.000 0.846 433 R HN 0.490 nan 8.270 nan 0.000 0.431 434 F N 0.307 120.230 119.950 -0.044 0.000 2.216 434 F HA -0.132 4.395 4.527 0.000 0.000 0.300 434 F C 1.834 177.624 175.800 -0.018 0.000 1.085 434 F CA 1.633 59.613 58.000 -0.032 0.000 1.326 434 F CB -0.048 38.922 39.000 -0.050 0.000 1.027 434 F HN 0.081 nan 8.300 nan 0.000 0.497 435 A N -1.214 121.655 122.820 0.081 0.000 2.169 435 A HA 0.235 4.556 4.320 0.001 0.000 0.210 435 A C 1.242 178.802 177.584 -0.040 0.000 1.168 435 A CA 0.633 52.663 52.037 -0.011 0.000 0.813 435 A CB -0.481 18.586 19.000 0.111 0.000 0.861 435 A HN 0.218 nan 8.150 nan 0.000 0.481 436 S N -1.069 114.617 115.700 -0.023 0.000 3.667 436 S HA -0.004 4.466 4.470 0.001 0.000 0.405 436 S C -0.067 174.531 174.600 -0.003 0.000 0.913 436 S CA 0.509 58.698 58.200 -0.018 0.000 1.288 436 S CB -1.771 61.408 63.200 -0.034 0.000 0.905 436 S HN 1.826 nan 8.310 nan 0.000 0.550 437 A N 1.084 123.909 122.820 0.007 0.000 2.539 437 A HA 0.806 5.127 4.320 0.001 0.000 0.296 437 A C 0.030 177.617 177.584 0.004 0.000 1.073 437 A CA -0.507 51.535 52.037 0.010 0.000 0.700 437 A CB 1.414 20.426 19.000 0.020 0.000 1.296 437 A HN 0.486 nan 8.150 nan 0.000 0.405 438 S N 0.611 116.312 115.700 0.001 0.000 2.531 438 S HA 0.466 4.936 4.470 0.001 0.000 0.279 438 S C -0.245 174.350 174.600 -0.007 0.000 1.305 438 S CA 0.223 58.421 58.200 -0.004 0.000 1.058 438 S CB -0.232 62.965 63.200 -0.005 0.000 0.899 438 S HN 0.438 nan 8.310 nan 0.000 0.493 439 I N 4.010 124.574 120.570 -0.011 0.000 2.583 439 I HA 0.222 4.393 4.170 0.001 0.000 0.276 439 I C -0.496 175.608 176.117 -0.023 0.000 1.089 439 I CA -0.538 60.751 61.300 -0.018 0.000 1.103 439 I CB 0.831 38.822 38.000 -0.016 0.000 1.209 439 I HN 0.316 nan 8.210 nan 0.000 0.484 440 K N 6.277 126.660 120.400 -0.029 0.000 2.130 440 K HA 0.628 4.949 4.320 0.001 0.000 0.268 440 K C -0.468 176.106 176.600 -0.043 0.000 0.983 440 K CA -0.645 55.625 56.287 -0.029 0.000 0.893 440 K CB 2.622 35.107 32.500 -0.025 0.000 1.066 440 K HN 0.464 nan 8.250 nan 0.000 0.450 441 I N 2.238 122.786 120.570 -0.038 0.000 2.312 441 I HA 0.154 4.324 4.170 0.001 0.000 0.290 441 I C 0.415 176.508 176.117 -0.039 0.000 1.008 441 I CA -0.711 60.559 61.300 -0.048 0.000 1.226 441 I CB 1.515 39.490 38.000 -0.041 0.000 1.371 441 I HN 0.597 nan 8.210 nan 0.000 0.468 442 A N 8.800 131.592 122.820 -0.047 0.000 2.445 442 A HA 0.455 4.776 4.320 0.001 0.000 0.242 442 A C -2.303 175.272 177.584 -0.016 0.000 1.075 442 A CA -0.855 51.165 52.037 -0.028 0.000 0.777 442 A CB -0.477 18.506 19.000 -0.028 0.000 1.013 442 A HN 0.430 nan 8.150 nan 0.000 0.493 443 P HA 0.349 nan 4.420 nan 0.000 0.274 443 P C -2.607 174.697 177.300 0.008 0.000 1.237 443 P CA -1.188 61.911 63.100 -0.000 0.000 0.793 443 P CB -0.398 31.303 31.700 0.002 0.000 0.977 444 P HA 0.169 nan 4.420 nan 0.000 0.276 444 P C 0.511 177.823 177.300 0.020 0.000 1.230 444 P CA 0.109 63.220 63.100 0.019 0.000 0.776 444 P CB 0.493 32.201 31.700 0.013 0.000 0.888 445 E N 0.368 120.585 120.200 0.029 0.000 2.268 445 E HA -0.059 4.292 4.350 0.001 0.000 0.195 445 E C 0.252 176.862 176.600 0.017 0.000 0.995 445 E CA 0.954 57.369 56.400 0.025 0.000 0.836 445 E CB 0.109 29.829 29.700 0.033 0.000 0.763 445 E HN 0.599 nan 8.360 nan 0.000 0.491 446 T N -3.298 111.265 114.554 0.016 0.000 2.912 446 T HA 0.267 4.617 4.350 0.001 0.000 0.299 446 T C -2.418 172.287 174.700 0.008 0.000 1.052 446 T CA -1.964 60.142 62.100 0.010 0.000 0.996 446 T CB 1.926 70.799 68.868 0.008 0.000 1.070 446 T HN -0.333 nan 8.240 nan 0.000 0.465 447 P HA -0.083 nan 4.420 nan 0.000 0.213 447 P C 0.609 177.911 177.300 0.002 0.000 1.176 447 P CA 1.130 64.232 63.100 0.003 0.000 0.919 447 P CB 0.050 31.752 31.700 0.002 0.000 0.791 448 D N -0.720 119.681 120.400 0.001 0.000 2.706 448 D HA 0.067 4.707 4.640 0.001 0.000 0.236 448 D C -0.185 176.114 176.300 -0.001 0.000 1.231 448 D CA 0.053 54.053 54.000 -0.001 0.000 0.828 448 D CB -0.398 40.401 40.800 -0.002 0.000 1.015 448 D HN 0.155 nan 8.370 nan 0.000 0.484 449 S N -0.871 114.830 115.700 0.001 0.000 2.558 449 S HA 0.118 4.588 4.470 0.001 0.000 0.291 449 S C 1.474 176.073 174.600 -0.002 0.000 1.306 449 S CA -0.021 58.181 58.200 0.003 0.000 1.056 449 S CB 1.591 64.799 63.200 0.013 0.000 0.836 449 S HN 0.339 nan 8.310 nan 0.000 0.504 450 K N 2.989 123.386 120.400 -0.006 0.000 2.007 450 K HA 0.244 4.564 4.320 0.001 0.000 0.206 450 K C 1.156 177.750 176.600 -0.010 0.000 1.047 450 K CA 1.575 57.854 56.287 -0.012 0.000 0.937 450 K CB -1.298 31.191 32.500 -0.019 0.000 0.718 450 K HN 1.294 nan 8.250 nan 0.000 0.438 451 V N -2.247 117.673 119.914 0.010 0.000 3.093 451 V HA 0.793 4.913 4.120 0.001 0.000 0.320 451 V C -0.473 175.658 176.094 0.062 0.000 1.093 451 V CA -1.510 60.815 62.300 0.041 0.000 1.016 451 V CB 1.778 33.663 31.823 0.104 0.000 1.096 451 V HN 0.384 nan 8.190 nan 0.000 0.452 452 R N 1.683 122.214 120.500 0.052 0.000 2.807 452 R HA 0.569 4.910 4.340 0.001 0.000 0.276 452 R C -1.021 175.273 176.300 -0.009 0.000 0.979 452 R CA -0.790 55.327 56.100 0.028 0.000 0.928 452 R CB 2.159 32.445 30.300 -0.025 0.000 1.191 452 R HN 0.980 nan 8.270 nan 0.000 0.471 453 M N 2.435 121.989 119.600 -0.076 0.000 2.129 453 M HA 0.275 4.755 4.480 0.001 0.000 0.348 453 M C -1.063 175.072 176.300 -0.275 0.000 1.116 453 M CA -0.709 54.385 55.300 -0.344 0.000 1.022 453 M CB 1.197 33.601 32.600 -0.326 0.000 1.599 453 M HN 0.201 nan 8.290 nan 0.000 0.449 454 V N 6.866 126.588 119.914 -0.319 0.000 2.465 454 V HA 0.380 4.500 4.120 0.001 0.000 0.279 454 V C -0.159 175.805 176.094 -0.216 0.000 1.045 454 V CA -0.455 61.721 62.300 -0.207 0.000 0.938 454 V CB 1.199 32.926 31.823 -0.160 0.000 0.986 454 V HN 0.755 nan 8.190 nan 0.000 0.467 455 I N 6.103 126.590 120.570 -0.139 0.000 2.339 455 I HA 0.504 4.675 4.170 0.001 0.000 0.290 455 I C -0.375 175.703 176.117 -0.064 0.000 0.994 455 I CA -0.041 61.195 61.300 -0.107 0.000 1.191 455 I CB 1.360 39.313 38.000 -0.079 0.000 1.343 455 I HN 0.407 nan 8.210 nan 0.000 0.458 456 I N 5.551 126.092 120.570 -0.048 0.000 2.436 456 I HA 0.441 4.611 4.170 0.001 0.000 0.289 456 I C -0.653 175.461 176.117 -0.005 0.000 1.010 456 I CA -0.326 60.962 61.300 -0.020 0.000 1.098 456 I CB 2.070 40.066 38.000 -0.006 0.000 1.266 456 I HN 0.498 nan 8.210 nan 0.000 0.434 457 T N 3.744 118.298 114.554 -0.000 0.000 2.841 457 T HA 0.821 5.171 4.350 0.001 0.000 0.285 457 T C -0.081 174.625 174.700 0.009 0.000 0.991 457 T CA -0.842 61.261 62.100 0.005 0.000 0.966 457 T CB 1.964 70.832 68.868 0.000 0.000 0.962 457 T HN 1.020 nan 8.240 nan 0.000 0.438 458 G N 3.243 112.052 108.800 0.014 0.000 2.321 458 G HA2 0.512 4.472 3.960 0.001 0.000 0.298 458 G HA3 0.512 4.472 3.960 0.001 0.000 0.298 458 G C -3.479 171.432 174.900 0.019 0.000 1.385 458 G CA -0.966 44.142 45.100 0.015 0.000 0.856 458 G HN 0.529 nan 8.290 nan 0.000 0.584 459 P HA 0.331 nan 4.420 nan 0.000 0.274 459 P C -2.041 175.277 177.300 0.030 0.000 1.256 459 P CA -1.264 61.845 63.100 0.016 0.000 0.795 459 P CB 0.644 32.348 31.700 0.007 0.000 1.038 460 P HA -0.232 nan 4.420 nan 0.000 0.216 460 P C 1.170 178.514 177.300 0.074 0.000 1.154 460 P CA 1.813 64.939 63.100 0.043 0.000 0.865 460 P CB -0.225 31.482 31.700 0.012 0.000 0.789 461 E N -0.145 120.080 120.200 0.042 0.000 2.097 461 E HA -0.186 4.165 4.350 0.001 0.000 0.196 461 E C 2.124 178.788 176.600 0.105 0.000 1.000 461 E CA 1.757 58.190 56.400 0.055 0.000 0.804 461 E CB -1.241 28.462 29.700 0.006 0.000 0.740 461 E HN 0.219 nan 8.360 nan 0.000 0.454 462 A N 0.778 123.639 122.820 0.068 0.000 1.929 462 A HA -0.157 4.164 4.320 0.001 0.000 0.216 462 A C 2.097 179.740 177.584 0.099 0.000 1.176 462 A CA 0.954 53.028 52.037 0.061 0.000 0.628 462 A CB -0.231 18.787 19.000 0.030 0.000 0.816 462 A HN 0.063 nan 8.150 nan 0.000 0.444 463 Q N -1.209 118.657 119.800 0.109 0.000 2.061 463 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 463 Q C 1.899 178.008 176.000 0.182 0.000 0.984 463 Q CA 1.586 57.461 55.803 0.121 0.000 0.846 463 Q CB -0.595 28.205 28.738 0.104 0.000 0.902 463 Q HN 0.718 nan 8.270 nan 0.000 0.421 464 F N 1.961 121.958 119.950 0.079 0.000 2.075 464 F HA -0.205 4.323 4.527 0.000 0.000 0.297 464 F C 2.110 178.034 175.800 0.206 0.000 1.113 464 F CA 1.537 59.621 58.000 0.141 0.000 1.218 464 F CB 0.001 39.053 39.000 0.087 0.000 0.984 464 F HN -0.035 nan 8.300 nan 0.000 0.472 465 K N 0.226 120.758 120.400 0.220 0.000 2.026 465 K HA -0.135 4.186 4.320 0.001 0.000 0.208 465 K C 2.310 178.999 176.600 0.149 0.000 1.048 465 K CA 1.340 57.738 56.287 0.184 0.000 0.929 465 K CB -0.854 31.726 32.500 0.134 0.000 0.713 465 K HN 0.354 nan 8.250 nan 0.000 0.439 466 A N 1.830 124.725 122.820 0.125 0.000 1.902 466 A HA -0.209 4.111 4.320 0.001 0.000 0.217 466 A C 2.159 179.770 177.584 0.045 0.000 1.181 466 A CA 1.368 53.458 52.037 0.088 0.000 0.623 466 A CB -0.475 18.567 19.000 0.070 0.000 0.818 466 A HN 0.329 nan 8.150 nan 0.000 0.443 467 Q N -0.880 118.965 119.800 0.075 0.000 2.119 467 Q HA -0.094 4.246 4.340 0.001 0.000 0.201 467 Q C 2.237 178.261 176.000 0.040 0.000 0.972 467 Q CA 1.094 56.989 55.803 0.154 0.000 0.847 467 Q CB -0.399 28.497 28.738 0.263 0.000 0.903 467 Q HN 0.694 nan 8.270 nan 0.000 0.433 468 G N 1.060 109.665 108.800 -0.324 0.000 2.421 468 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 468 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 468 G C 1.498 176.082 174.900 -0.527 0.000 1.171 468 G CA 0.294 44.745 45.100 -1.082 0.000 0.775 468 G HN 0.107 nan 8.290 nan 0.000 0.543 469 R N 0.082 120.428 120.500 -0.258 0.000 2.120 469 R HA 0.063 4.404 4.340 0.001 0.000 0.234 469 R C 2.553 178.800 176.300 -0.089 0.000 1.123 469 R CA 0.644 56.636 56.100 -0.180 0.000 0.975 469 R CB -0.635 29.569 30.300 -0.161 0.000 0.866 469 R HN 0.467 nan 8.270 nan 0.000 0.446 470 I N -0.743 119.797 120.570 -0.049 0.000 2.193 470 I HA -0.273 3.897 4.170 0.001 0.000 0.240 470 I C 1.941 178.024 176.117 -0.055 0.000 1.084 470 I CA 1.152 62.434 61.300 -0.030 0.000 1.365 470 I CB -0.437 37.540 38.000 -0.038 0.000 1.064 470 I HN 0.019 nan 8.210 nan 0.000 0.410 471 Y N 1.080 121.272 120.300 -0.179 0.000 2.151 471 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 471 Y C 2.541 178.328 175.900 -0.187 0.000 1.166 471 Y CA 1.828 59.812 58.100 -0.193 0.000 1.163 471 Y CB -0.974 37.334 38.460 -0.254 0.000 0.974 471 Y HN 0.165 nan 8.280 nan 0.000 0.511 472 G N -0.952 107.809 108.800 -0.065 0.000 2.394 472 G HA2 -0.249 3.711 3.960 0.001 0.000 0.214 472 G HA3 -0.249 3.711 3.960 0.001 0.000 0.214 472 G C 1.612 176.494 174.900 -0.029 0.000 1.176 472 G CA 0.879 45.931 45.100 -0.080 0.000 0.786 472 G HN 0.208 nan 8.290 nan 0.000 0.533 473 K N 0.432 120.818 120.400 -0.023 0.000 2.152 473 K HA 0.056 4.377 4.320 0.001 0.000 0.206 473 K C 2.401 179.038 176.600 0.062 0.000 1.048 473 K CA 0.887 57.173 56.287 -0.002 0.000 0.933 473 K CB -0.478 32.015 32.500 -0.012 0.000 0.721 473 K HN 0.361 nan 8.250 nan 0.000 0.447 474 L N -0.103 121.166 121.223 0.076 0.000 2.093 474 L HA -0.136 4.204 4.340 0.001 0.000 0.208 474 L C 2.297 179.343 176.870 0.292 0.000 1.085 474 L CA 0.978 55.953 54.840 0.224 0.000 0.755 474 L CB -0.454 41.685 42.059 0.133 0.000 0.904 474 L HN 0.116 nan 8.230 nan 0.000 0.435 475 K N 1.017 121.499 120.400 0.136 0.000 1.985 475 K HA -0.182 4.138 4.320 0.001 0.000 0.210 475 K C 1.858 178.514 176.600 0.094 0.000 1.047 475 K CA 1.612 57.968 56.287 0.116 0.000 0.932 475 K CB -0.280 32.249 32.500 0.048 0.000 0.716 475 K HN 0.251 nan 8.250 nan 0.000 0.439 476 E N 0.392 120.624 120.200 0.054 0.000 2.086 476 E HA -0.213 4.137 4.350 0.001 0.000 0.205 476 E C 1.477 178.082 176.600 0.009 0.000 1.027 476 E CA 1.572 57.984 56.400 0.021 0.000 0.830 476 E CB -0.163 29.538 29.700 0.000 0.000 0.751 476 E HN 0.326 nan 8.360 nan 0.000 0.456 477 E N 0.499 120.726 120.200 0.046 0.000 2.512 477 E HA -0.031 4.319 4.350 0.001 0.000 0.195 477 E C -0.091 176.347 176.600 -0.270 0.000 1.083 477 E CA 0.008 56.376 56.400 -0.053 0.000 0.873 477 E CB -0.257 29.529 29.700 0.143 0.000 0.897 477 E HN 0.249 nan 8.360 nan 0.000 0.514 478 N N -0.121 118.526 118.700 -0.088 0.000 2.740 478 N HA -0.204 4.537 4.740 0.001 0.000 0.248 478 N C 0.077 175.470 175.510 -0.196 0.000 1.062 478 N CA 0.376 53.364 53.050 -0.103 0.000 0.704 478 N CB -1.413 36.987 38.487 -0.145 0.000 0.968 478 N HN 0.215 nan 8.380 nan 0.000 0.547 479 F N -0.818 119.179 119.950 0.079 0.000 2.416 479 F HA 0.171 4.698 4.527 0.000 0.000 0.296 479 F C 1.027 176.722 175.800 -0.174 0.000 1.099 479 F CA 0.639 58.621 58.000 -0.029 0.000 1.427 479 F CB 0.164 39.170 39.000 0.011 0.000 1.079 479 F HN -0.026 nan 8.300 nan 0.000 0.536 480 F N -0.461 119.581 119.950 0.153 0.000 2.538 480 F HA 0.713 5.240 4.527 0.001 0.000 0.325 480 F C 0.534 176.363 175.800 0.047 0.000 1.066 480 F CA -1.230 56.825 58.000 0.092 0.000 0.946 480 F CB 1.412 40.471 39.000 0.099 0.000 1.199 480 F HN -0.108 nan 8.300 nan 0.000 0.473 481 G N 1.208 110.128 108.800 0.200 0.000 2.324 481 G HA2 0.329 4.290 3.960 0.001 0.000 0.293 481 G HA3 0.329 4.290 3.960 0.001 0.000 0.293 481 G C -2.751 172.195 174.900 0.076 0.000 1.297 481 G CA -0.769 44.406 45.100 0.125 0.000 0.853 481 G HN 0.334 nan 8.290 nan 0.000 0.535 482 P HA 0.207 nan 4.420 nan 0.000 0.228 482 P C 0.668 178.002 177.300 0.056 0.000 1.166 482 P CA 0.613 63.744 63.100 0.052 0.000 0.812 482 P CB 0.464 32.181 31.700 0.027 0.000 0.857 483 K N 0.860 121.291 120.400 0.052 0.000 3.129 483 K HA 0.183 4.503 4.320 0.001 0.000 0.241 483 K C 0.107 176.745 176.600 0.063 0.000 1.239 483 K CA 0.023 56.337 56.287 0.045 0.000 1.239 483 K CB 0.155 32.674 32.500 0.032 0.000 1.347 483 K HN 0.181 nan 8.250 nan 0.000 0.435 484 E N 1.488 121.743 120.200 0.092 0.000 2.246 484 E HA 0.109 4.460 4.350 0.001 0.000 0.266 484 E C -0.938 175.738 176.600 0.126 0.000 0.880 484 E CA -0.501 55.979 56.400 0.133 0.000 0.762 484 E CB 1.296 31.115 29.700 0.199 0.000 1.180 484 E HN 0.134 nan 8.360 nan 0.000 0.416 485 E N 2.266 122.524 120.200 0.098 0.000 2.360 485 E HA 0.104 4.454 4.350 0.001 0.000 0.269 485 E C -0.286 176.287 176.600 -0.045 0.000 1.022 485 E CA -0.266 56.166 56.400 0.053 0.000 0.887 485 E CB 1.593 31.339 29.700 0.076 0.000 0.990 485 E HN 0.288 nan 8.360 nan 0.000 0.426 486 V N 4.608 124.372 119.914 -0.249 0.000 2.450 486 V HA -0.027 4.093 4.120 0.001 0.000 0.281 486 V C 0.581 176.577 176.094 -0.163 0.000 1.019 486 V CA 0.556 62.386 62.300 -0.782 0.000 1.062 486 V CB -0.249 31.212 31.823 -0.603 0.000 0.979 486 V HN 0.429 nan 8.190 nan 0.000 0.477 487 K N 5.893 126.214 120.400 -0.132 0.000 2.244 487 K HA 0.727 5.047 4.320 0.001 0.000 0.260 487 K C -1.028 175.617 176.600 0.074 0.000 0.951 487 K CA -0.583 55.790 56.287 0.144 0.000 0.826 487 K CB 1.936 34.549 32.500 0.188 0.000 1.108 487 K HN 0.503 nan 8.250 nan 0.000 0.433 488 L N 1.577 122.847 121.223 0.079 0.000 2.354 488 L HA 0.416 4.757 4.340 0.001 0.000 0.264 488 L C -0.251 176.686 176.870 0.112 0.000 1.008 488 L CA -0.921 53.910 54.840 -0.015 0.000 0.819 488 L CB 2.212 44.053 42.059 -0.363 0.000 1.339 488 L HN 0.614 nan 8.230 nan 0.000 0.420 489 E N 0.675 120.953 120.200 0.130 0.000 2.249 489 E HA 0.424 4.775 4.350 0.001 0.000 0.280 489 E C -1.320 175.446 176.600 0.275 0.000 1.016 489 E CA -0.261 56.253 56.400 0.190 0.000 0.830 489 E CB 1.328 31.107 29.700 0.132 0.000 1.081 489 E HN 0.508 nan 8.360 nan 0.000 0.395 490 T N 3.716 118.437 114.554 0.278 0.000 2.881 490 T HA 0.318 4.668 4.350 0.001 0.000 0.290 490 T C -1.273 173.667 174.700 0.400 0.000 1.000 490 T CA -0.637 61.603 62.100 0.234 0.000 0.978 490 T CB 0.827 69.798 68.868 0.172 0.000 0.997 490 T HN 0.440 nan 8.240 nan 0.000 0.443 491 H N 2.295 121.502 119.070 0.229 0.000 2.469 491 H HA 0.673 5.229 4.556 0.001 0.000 0.342 491 H C -0.063 175.319 175.328 0.091 0.000 1.115 491 H CA -1.154 54.998 56.048 0.174 0.000 1.204 491 H CB 1.702 31.613 29.762 0.248 0.000 1.492 491 H HN 0.523 nan 8.280 nan 0.000 0.499 492 I N -0.143 120.539 120.570 0.188 0.000 2.474 492 I HA 0.520 4.690 4.170 0.001 0.000 0.294 492 I C -0.412 175.752 176.117 0.078 0.000 1.005 492 I CA -1.193 60.171 61.300 0.107 0.000 1.113 492 I CB 1.974 40.018 38.000 0.072 0.000 1.289 492 I HN 0.345 nan 8.210 nan 0.000 0.436 493 R N 4.687 125.225 120.500 0.064 0.000 2.357 493 R HA 0.624 4.964 4.340 0.001 0.000 0.296 493 R C -0.564 175.753 176.300 0.027 0.000 1.052 493 R CA -0.510 55.615 56.100 0.042 0.000 0.988 493 R CB 2.058 32.383 30.300 0.042 0.000 1.025 493 R HN 0.733 nan 8.270 nan 0.000 0.469 494 V N 0.120 120.044 119.914 0.017 0.000 2.925 494 V HA 0.497 4.617 4.120 0.001 0.000 0.311 494 V C -2.663 173.436 176.094 0.008 0.000 1.104 494 V CA -3.091 59.216 62.300 0.012 0.000 0.954 494 V CB 2.241 34.070 31.823 0.009 0.000 1.022 494 V HN 0.491 nan 8.190 nan 0.000 0.427 495 P HA 0.030 nan 4.420 nan 0.000 0.257 495 P C 0.870 178.172 177.300 0.002 0.000 1.153 495 P CA 1.187 64.290 63.100 0.005 0.000 0.762 495 P CB 0.631 32.333 31.700 0.004 0.000 0.743 496 A N 3.930 126.751 122.820 0.002 0.000 2.019 496 A HA -0.174 4.146 4.320 0.001 0.000 0.219 496 A C 2.111 179.694 177.584 -0.001 0.000 1.164 496 A CA 1.958 53.995 52.037 -0.000 0.000 0.644 496 A CB -1.217 17.783 19.000 -0.000 0.000 0.805 496 A HN 0.570 nan 8.150 nan 0.000 0.449 497 S N 0.028 115.729 115.700 0.000 0.000 2.383 497 S HA 0.072 4.542 4.470 0.001 0.000 0.227 497 S C 1.943 176.543 174.600 -0.001 0.000 1.026 497 S CA 1.110 59.310 58.200 -0.000 0.000 0.981 497 S CB -0.484 62.716 63.200 0.000 0.000 0.818 497 S HN 0.836 nan 8.310 nan 0.000 0.472 498 A N 1.316 124.136 122.820 -0.000 0.000 2.081 498 A HA 0.667 4.988 4.320 0.001 0.000 0.214 498 A C 2.280 179.864 177.584 -0.001 0.000 1.158 498 A CA 0.776 52.812 52.037 -0.000 0.000 0.724 498 A CB -0.941 18.060 19.000 0.001 0.000 0.826 498 A HN 0.714 nan 8.150 nan 0.000 0.463 499 A N -0.281 122.538 122.820 -0.002 0.000 2.125 499 A HA 0.137 4.458 4.320 0.001 0.000 0.219 499 A C 2.113 179.694 177.584 -0.004 0.000 1.156 499 A CA 1.606 53.641 52.037 -0.004 0.000 0.671 499 A CB -0.865 18.132 19.000 -0.006 0.000 0.794 499 A HN 0.626 nan 8.150 nan 0.000 0.459 500 G N -1.110 107.688 108.800 -0.004 0.000 2.494 500 G HA2 -0.090 3.871 3.960 0.001 0.000 0.216 500 G HA3 -0.090 3.871 3.960 0.001 0.000 0.216 500 G C 1.636 176.534 174.900 -0.003 0.000 1.140 500 G CA 0.186 45.284 45.100 -0.004 0.000 0.801 500 G HN 0.397 nan 8.290 nan 0.000 0.536 501 R N 0.244 120.742 120.500 -0.003 0.000 2.148 501 R HA 0.040 4.381 4.340 0.001 0.000 0.223 501 R C 2.509 178.807 176.300 -0.002 0.000 1.088 501 R CA 0.538 56.636 56.100 -0.002 0.000 0.985 501 R CB -0.627 29.672 30.300 -0.002 0.000 0.880 501 R HN 0.347 nan 8.270 nan 0.000 0.451 502 V N 1.345 121.257 119.914 -0.003 0.000 2.453 502 V HA -0.166 3.954 4.120 0.001 0.000 0.247 502 V C 2.333 178.425 176.094 -0.003 0.000 1.048 502 V CA 1.373 63.672 62.300 -0.003 0.000 1.049 502 V CB -0.308 31.514 31.823 -0.002 0.000 0.672 502 V HN 0.191 nan 8.190 nan 0.000 0.457 503 I N 0.004 120.571 120.570 -0.004 0.000 2.286 503 I HA 0.151 4.321 4.170 0.001 0.000 0.245 503 I C 1.331 177.447 176.117 -0.003 0.000 1.104 503 I CA 1.042 62.340 61.300 -0.004 0.000 1.397 503 I CB -0.833 37.164 38.000 -0.005 0.000 1.072 503 I HN 0.504 nan 8.210 nan 0.000 0.417 504 G N 1.858 110.656 108.800 -0.003 0.000 2.731 504 G HA2 -0.240 3.720 3.960 0.001 0.000 0.686 504 G HA3 -0.240 3.720 3.960 0.001 0.000 0.686 504 G C -0.326 174.572 174.900 -0.002 0.000 1.395 504 G CA -0.740 44.359 45.100 -0.002 0.000 0.870 504 G HN 0.272 nan 8.290 nan 0.000 0.591 505 K N 0.947 121.346 120.400 -0.002 0.000 2.437 505 K HA 0.334 4.655 4.320 0.001 0.000 0.277 505 K C 1.475 178.074 176.600 -0.001 0.000 1.073 505 K CA 1.550 57.836 56.287 -0.002 0.000 1.105 505 K CB -0.021 32.478 32.500 -0.001 0.000 0.881 505 K HN 2.237 nan 8.250 nan 0.000 0.475 506 G N 2.597 111.396 108.800 -0.002 0.000 2.136 506 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 506 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 506 G C 0.645 175.544 174.900 -0.001 0.000 0.989 506 G CA 0.306 45.405 45.100 -0.001 0.000 0.682 506 G HN 1.091 nan 8.290 nan 0.000 0.522 507 G N -0.548 108.251 108.800 -0.002 0.000 2.283 507 G HA2 -0.339 3.621 3.960 0.001 0.000 0.280 507 G HA3 -0.339 3.621 3.960 0.001 0.000 0.280 507 G C 1.048 175.947 174.900 -0.001 0.000 1.029 507 G CA 1.563 46.662 45.100 -0.002 0.000 0.840 507 G HN 0.941 nan 8.290 nan 0.000 0.505 508 K N -1.079 119.320 120.400 -0.001 0.000 2.314 508 K HA 0.053 4.373 4.320 0.001 0.000 0.198 508 K C 2.475 179.074 176.600 -0.001 0.000 1.045 508 K CA 1.144 57.430 56.287 -0.000 0.000 0.988 508 K CB 0.021 32.521 32.500 -0.000 0.000 0.783 508 K HN 0.347 nan 8.250 nan 0.000 0.484 509 T N 1.294 115.847 114.554 -0.001 0.000 2.698 509 T HA -0.106 4.245 4.350 0.001 0.000 0.260 509 T C 1.919 176.618 174.700 -0.002 0.000 1.044 509 T CA 0.969 63.068 62.100 -0.002 0.000 1.149 509 T CB -0.276 68.591 68.868 -0.002 0.000 0.864 509 T HN -0.025 nan 8.240 nan 0.000 0.419 510 V N 2.483 122.396 119.914 -0.002 0.000 2.568 510 V HA -0.214 3.906 4.120 0.001 0.000 0.253 510 V C 2.278 178.372 176.094 -0.001 0.000 1.072 510 V CA 2.271 64.570 62.300 -0.002 0.000 1.084 510 V CB -0.726 31.095 31.823 -0.002 0.000 0.676 510 V HN 0.529 nan 8.190 nan 0.000 0.469 511 N N 0.196 118.896 118.700 -0.000 0.000 2.084 511 N HA -0.242 4.498 4.740 0.001 0.000 0.190 511 N C 1.947 177.458 175.510 0.001 0.000 1.030 511 N CA 2.189 55.240 53.050 0.001 0.000 0.849 511 N CB -0.340 38.148 38.487 0.001 0.000 1.012 511 N HN 0.653 nan 8.380 nan 0.000 0.423 512 E N -0.213 119.987 120.200 0.001 0.000 2.107 512 E HA -0.108 4.242 4.350 0.001 0.000 0.191 512 E C 2.007 178.606 176.600 -0.001 0.000 0.982 512 E CA 0.508 56.908 56.400 0.000 0.000 0.809 512 E CB -0.069 29.631 29.700 -0.000 0.000 0.756 512 E HN 0.412 nan 8.360 nan 0.000 0.459 513 L N 0.712 121.933 121.223 -0.002 0.000 2.013 513 L HA -0.283 4.058 4.340 0.001 0.000 0.212 513 L C 2.698 179.565 176.870 -0.005 0.000 1.073 513 L CA 1.701 56.538 54.840 -0.005 0.000 0.753 513 L CB -0.324 41.732 42.059 -0.005 0.000 0.890 513 L HN 0.241 nan 8.230 nan 0.000 0.432 514 Q N -0.748 119.051 119.800 -0.003 0.000 2.119 514 Q HA -0.178 4.163 4.340 0.001 0.000 0.201 514 Q C 2.010 178.011 176.000 0.002 0.000 0.972 514 Q CA 1.286 57.088 55.803 -0.002 0.000 0.847 514 Q CB -0.156 28.584 28.738 0.003 0.000 0.903 514 Q HN 0.506 nan 8.270 nan 0.000 0.433 515 N N 0.763 119.466 118.700 0.004 0.000 2.084 515 N HA -0.119 4.622 4.740 0.001 0.000 0.190 515 N C 1.851 177.366 175.510 0.008 0.000 1.030 515 N CA 1.061 54.115 53.050 0.008 0.000 0.849 515 N CB -0.287 38.204 38.487 0.007 0.000 1.012 515 N HN 0.207 nan 8.380 nan 0.000 0.423 516 L N 0.338 121.563 121.223 0.004 0.000 2.046 516 L HA -0.121 4.219 4.340 0.001 0.000 0.208 516 L C 2.252 179.125 176.870 0.006 0.000 1.077 516 L CA 1.733 56.576 54.840 0.005 0.000 0.747 516 L CB -0.819 41.240 42.059 0.000 0.000 0.896 516 L HN 0.383 nan 8.230 nan 0.000 0.432 517 T N -4.567 109.985 114.554 -0.003 0.000 3.015 517 T HA 0.352 4.702 4.350 0.001 0.000 0.250 517 T C 1.294 175.979 174.700 -0.024 0.000 1.057 517 T CA 0.544 62.635 62.100 -0.015 0.000 1.066 517 T CB 0.696 69.542 68.868 -0.036 0.000 0.959 517 T HN 0.348 nan 8.240 nan 0.000 0.488 518 A N 0.760 123.574 122.820 -0.010 0.000 3.396 518 A HA 0.037 4.358 4.320 0.001 0.000 0.267 518 A C 0.912 178.468 177.584 -0.046 0.000 1.139 518 A CA 0.869 52.904 52.037 -0.004 0.000 1.115 518 A CB -2.426 16.601 19.000 0.046 0.000 1.133 518 A HN 1.755 nan 8.150 nan 0.000 0.920 519 A N 0.157 122.933 122.820 -0.073 0.000 2.401 519 A HA 0.524 4.844 4.320 0.001 0.000 0.259 519 A C 0.259 177.833 177.584 -0.016 0.000 1.103 519 A CA 0.179 52.177 52.037 -0.065 0.000 0.789 519 A CB 0.071 19.028 19.000 -0.071 0.000 1.035 519 A HN 0.611 nan 8.150 nan 0.000 0.491 520 E N 0.649 120.851 120.200 0.003 0.000 2.376 520 E HA 0.360 4.711 4.350 0.001 0.000 0.266 520 E C -0.950 175.660 176.600 0.016 0.000 1.009 520 E CA 0.066 56.475 56.400 0.015 0.000 0.902 520 E CB 0.855 30.571 29.700 0.028 0.000 0.972 520 E HN 0.323 nan 8.360 nan 0.000 0.439 521 V N 4.100 124.020 119.914 0.011 0.000 2.525 521 V HA 0.306 4.427 4.120 0.001 0.000 0.299 521 V C -0.534 175.562 176.094 0.004 0.000 1.034 521 V CA -0.834 61.472 62.300 0.010 0.000 0.863 521 V CB 1.760 33.585 31.823 0.004 0.000 0.999 521 V HN 0.374 nan 8.190 nan 0.000 0.423 522 V N 5.058 124.972 119.914 0.000 0.000 2.588 522 V HA 0.511 4.631 4.120 0.001 0.000 0.304 522 V C -0.391 175.689 176.094 -0.025 0.000 1.042 522 V CA -0.710 61.583 62.300 -0.012 0.000 0.877 522 V CB 2.278 34.092 31.823 -0.015 0.000 0.996 522 V HN 0.577 nan 8.190 nan 0.000 0.425 523 V N 5.994 125.893 119.914 -0.024 0.000 2.275 523 V HA 0.320 4.440 4.120 0.001 0.000 0.272 523 V C -2.335 173.739 176.094 -0.034 0.000 1.028 523 V CA -1.963 60.319 62.300 -0.031 0.000 0.810 523 V CB 1.157 32.967 31.823 -0.021 0.000 1.043 523 V HN 0.747 nan 8.190 nan 0.000 0.453 524 P HA 0.035 nan 4.420 nan 0.000 0.258 524 P C -0.045 177.236 177.300 -0.031 0.000 1.172 524 P CA 0.246 63.320 63.100 -0.043 0.000 0.762 524 P CB 0.297 31.960 31.700 -0.062 0.000 0.764 525 R N 3.229 123.715 120.500 -0.023 0.000 2.490 525 R HA 0.114 4.454 4.340 0.001 0.000 0.280 525 R C 0.296 176.586 176.300 -0.016 0.000 1.077 525 R CA -0.072 56.018 56.100 -0.017 0.000 1.065 525 R CB -0.272 30.020 30.300 -0.013 0.000 1.003 525 R HN 0.562 nan 8.270 nan 0.000 0.470 526 D N 1.553 121.945 120.400 -0.013 0.000 2.705 526 D HA -0.166 4.475 4.640 0.001 0.000 0.240 526 D C -0.298 175.995 176.300 -0.012 0.000 1.137 526 D CA 0.947 54.941 54.000 -0.011 0.000 0.677 526 D CB -0.577 40.218 40.800 -0.009 0.000 1.049 526 D HN 0.557 nan 8.370 nan 0.000 0.427 527 Q N -0.586 119.206 119.800 -0.014 0.000 2.222 527 Q HA 0.537 4.877 4.340 0.001 0.000 0.211 527 Q C 0.420 176.414 176.000 -0.009 0.000 1.013 527 Q CA -0.274 55.520 55.803 -0.014 0.000 0.993 527 Q CB 0.750 29.476 28.738 -0.020 0.000 1.151 527 Q HN -0.022 nan 8.270 nan 0.000 0.544 528 T N 2.626 117.176 114.554 -0.006 0.000 2.821 528 T HA 0.305 4.655 4.350 0.001 0.000 0.307 528 T C -2.326 172.374 174.700 0.001 0.000 1.034 528 T CA -1.335 60.764 62.100 -0.002 0.000 0.953 528 T CB 0.517 69.385 68.868 -0.000 0.000 0.968 528 T HN 0.364 nan 8.240 nan 0.000 0.462 529 P HA 0.064 nan 4.420 nan 0.000 0.264 529 P C -0.088 177.217 177.300 0.007 0.000 1.179 529 P CA -0.146 62.956 63.100 0.003 0.000 0.763 529 P CB 0.491 32.192 31.700 0.003 0.000 0.806 530 D N 1.037 121.444 120.400 0.010 0.000 2.398 530 D HA -0.033 4.608 4.640 0.001 0.000 0.264 530 D C 1.433 177.740 176.300 0.011 0.000 1.263 530 D CA -0.434 53.574 54.000 0.014 0.000 1.037 530 D CB -0.003 40.809 40.800 0.020 0.000 1.101 530 D HN 0.460 nan 8.370 nan 0.000 0.551 531 E N 0.365 120.572 120.200 0.012 0.000 2.108 531 E HA -0.323 4.028 4.350 0.001 0.000 0.203 531 E C 0.335 176.940 176.600 0.009 0.000 1.022 531 E CA 1.436 57.842 56.400 0.010 0.000 0.823 531 E CB -0.776 28.930 29.700 0.010 0.000 0.744 531 E HN 0.502 nan 8.360 nan 0.000 0.456 532 N N 1.761 120.467 118.700 0.010 0.000 2.322 532 N HA 0.008 4.748 4.740 0.001 0.000 0.216 532 N C -0.418 175.097 175.510 0.008 0.000 1.144 532 N CA 0.783 53.839 53.050 0.009 0.000 0.830 532 N CB -0.010 38.483 38.487 0.010 0.000 1.034 532 N HN 0.202 nan 8.380 nan 0.000 0.484 533 D N 0.651 121.056 120.400 0.008 0.000 2.800 533 D HA -0.186 4.455 4.640 0.001 0.000 0.232 533 D C -0.807 175.497 176.300 0.006 0.000 1.137 533 D CA 0.999 55.003 54.000 0.006 0.000 0.718 533 D CB -1.073 39.730 40.800 0.005 0.000 1.084 533 D HN 0.423 nan 8.370 nan 0.000 0.432 534 Q N -0.761 119.044 119.800 0.009 0.000 2.345 534 Q HA 0.688 5.028 4.340 0.001 0.000 0.268 534 Q C 0.128 176.132 176.000 0.007 0.000 1.054 534 Q CA -0.947 54.861 55.803 0.009 0.000 0.835 534 Q CB 2.446 31.193 28.738 0.014 0.000 1.339 534 Q HN 0.168 nan 8.270 nan 0.000 0.447 535 V N -1.153 118.763 119.914 0.003 0.000 3.177 535 V HA 0.711 4.831 4.120 0.001 0.000 0.319 535 V C -0.193 175.896 176.094 -0.008 0.000 1.125 535 V CA -1.116 61.180 62.300 -0.005 0.000 1.029 535 V CB 1.250 33.066 31.823 -0.012 0.000 1.119 535 V HN 0.825 nan 8.190 nan 0.000 0.452 536 I N -0.205 120.346 120.570 -0.032 0.000 2.498 536 I HA 0.831 5.002 4.170 0.001 0.000 0.301 536 I C -0.656 175.422 176.117 -0.065 0.000 0.984 536 I CA -0.841 60.429 61.300 -0.049 0.000 1.204 536 I CB 1.903 39.831 38.000 -0.121 0.000 1.362 536 I HN 0.426 nan 8.210 nan 0.000 0.471 537 V N 4.835 124.728 119.914 -0.036 0.000 2.435 537 V HA 0.400 4.520 4.120 0.001 0.000 0.290 537 V C 0.081 176.158 176.094 -0.028 0.000 1.030 537 V CA -0.731 61.550 62.300 -0.031 0.000 0.881 537 V CB 1.282 33.106 31.823 0.002 0.000 0.983 537 V HN 0.698 nan 8.190 nan 0.000 0.445 538 K N 4.724 125.094 120.400 -0.051 0.000 2.201 538 K HA 0.693 5.013 4.320 0.001 0.000 0.278 538 K C -0.983 175.668 176.600 0.086 0.000 1.027 538 K CA -0.222 56.084 56.287 0.031 0.000 0.909 538 K CB 1.348 33.825 32.500 -0.037 0.000 1.062 538 K HN 0.550 nan 8.250 nan 0.000 0.465 539 I N 4.572 125.233 120.570 0.152 0.000 2.478 539 I HA 0.313 4.483 4.170 0.001 0.000 0.287 539 I C -1.063 175.128 176.117 0.124 0.000 1.042 539 I CA -0.953 60.410 61.300 0.105 0.000 1.067 539 I CB 1.412 39.465 38.000 0.088 0.000 1.233 539 I HN 0.359 nan 8.210 nan 0.000 0.431 540 I N 5.439 126.063 120.570 0.089 0.000 2.418 540 I HA 0.841 5.011 4.170 0.001 0.000 0.287 540 I C 0.403 176.559 176.117 0.066 0.000 1.008 540 I CA -0.059 61.300 61.300 0.098 0.000 1.104 540 I CB 1.791 39.844 38.000 0.089 0.000 1.264 540 I HN 0.683 nan 8.210 nan 0.000 0.438 541 G N 3.071 111.924 108.800 0.088 0.000 2.550 541 G HA2 0.497 4.457 3.960 0.001 0.000 0.293 541 G HA3 0.497 4.457 3.960 0.001 0.000 0.293 541 G C -1.356 173.613 174.900 0.115 0.000 1.402 541 G CA -0.833 44.267 45.100 0.001 0.000 0.784 541 G HN 0.716 nan 8.290 nan 0.000 0.482 542 H N -1.402 117.753 119.070 0.142 0.000 2.581 542 H HA 0.545 5.101 4.556 0.000 0.000 0.369 542 H C 1.345 176.633 175.328 -0.067 0.000 1.351 542 H CA -0.179 55.960 56.048 0.152 0.000 1.434 542 H CB 0.505 30.350 29.762 0.139 0.000 1.558 542 H HN 0.354 nan 8.280 nan 0.000 0.608 543 F N 0.720 120.431 119.950 -0.399 0.000 2.065 543 F HA -0.278 4.250 4.527 0.002 0.000 0.298 543 F C 1.515 177.019 175.800 -0.494 0.000 1.112 543 F CA 1.599 58.972 58.000 -1.045 0.000 1.212 543 F CB -0.787 37.511 39.000 -1.169 0.000 0.975 543 F HN 0.575 nan 8.300 nan 0.000 0.476 544 Y N -0.001 120.165 120.300 -0.224 0.000 2.242 544 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 544 Y C 2.637 178.386 175.900 -0.252 0.000 1.137 544 Y CA 1.070 59.005 58.100 -0.275 0.000 1.181 544 Y CB -1.281 37.220 38.460 0.069 0.000 0.989 544 Y HN 0.167 nan 8.280 nan 0.000 0.527 545 A N -0.423 122.306 122.820 -0.152 0.000 1.883 545 A HA -0.258 4.063 4.320 0.001 0.000 0.217 545 A C 2.472 179.919 177.584 -0.230 0.000 1.186 545 A CA 2.167 54.029 52.037 -0.292 0.000 0.624 545 A CB -1.256 17.333 19.000 -0.685 0.000 0.822 545 A HN 0.419 nan 8.150 nan 0.000 0.444 546 S N -1.030 114.516 115.700 -0.256 0.000 2.382 546 S HA -0.198 4.272 4.470 0.001 0.000 0.228 546 S C 2.081 176.584 174.600 -0.162 0.000 1.027 546 S CA 1.576 59.686 58.200 -0.150 0.000 0.991 546 S CB -0.408 62.761 63.200 -0.050 0.000 0.823 546 S HN 0.571 nan 8.310 nan 0.000 0.469 547 Q N 0.592 120.211 119.800 -0.301 0.000 2.079 547 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 547 Q C 2.211 178.144 176.000 -0.111 0.000 0.974 547 Q CA 1.490 57.161 55.803 -0.220 0.000 0.840 547 Q CB -0.635 27.904 28.738 -0.332 0.000 0.898 547 Q HN 0.685 nan 8.270 nan 0.000 0.430 548 M N 0.286 119.821 119.600 -0.109 0.000 2.117 548 M HA -0.150 4.330 4.480 0.001 0.000 0.262 548 M C 2.007 178.280 176.300 -0.045 0.000 1.065 548 M CA 1.761 57.027 55.300 -0.056 0.000 1.114 548 M CB -0.096 32.483 32.600 -0.034 0.000 1.361 548 M HN 0.191 nan 8.290 nan 0.000 0.408 549 A N -0.194 122.595 122.820 -0.053 0.000 1.930 549 A HA -0.201 4.119 4.320 0.001 0.000 0.217 549 A C 1.941 179.514 177.584 -0.019 0.000 1.175 549 A CA 1.624 53.642 52.037 -0.032 0.000 0.627 549 A CB -0.711 18.270 19.000 -0.031 0.000 0.815 549 A HN 0.680 nan 8.150 nan 0.000 0.443 550 Q N -0.785 119.003 119.800 -0.021 0.000 1.975 550 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 550 Q C 2.370 178.367 176.000 -0.006 0.000 0.990 550 Q CA 1.385 57.185 55.803 -0.005 0.000 0.845 550 Q CB -0.284 28.454 28.738 0.001 0.000 0.913 550 Q HN 0.421 nan 8.270 nan 0.000 0.420 551 R N 1.025 121.516 120.500 -0.014 0.000 2.134 551 R HA -0.159 4.182 4.340 0.001 0.000 0.248 551 R C 2.019 178.310 176.300 -0.014 0.000 1.143 551 R CA 1.360 57.450 56.100 -0.017 0.000 0.957 551 R CB -0.617 29.666 30.300 -0.030 0.000 0.867 551 R HN 0.254 nan 8.270 nan 0.000 0.441 552 K N 0.355 120.746 120.400 -0.015 0.000 2.057 552 K HA -0.031 4.289 4.320 0.001 0.000 0.206 552 K C 2.363 178.958 176.600 -0.007 0.000 1.050 552 K CA 0.941 57.221 56.287 -0.012 0.000 0.935 552 K CB -0.391 32.102 32.500 -0.012 0.000 0.715 552 K HN 0.231 nan 8.250 nan 0.000 0.439 553 I N 1.382 121.949 120.570 -0.005 0.000 2.163 553 I HA -0.282 3.888 4.170 0.001 0.000 0.243 553 I C 2.357 178.474 176.117 0.000 0.000 1.085 553 I CA 1.201 62.501 61.300 -0.000 0.000 1.347 553 I CB -0.186 37.817 38.000 0.004 0.000 1.044 553 I HN 0.091 nan 8.210 nan 0.000 0.408 554 R N 0.695 121.195 120.500 0.001 0.000 2.159 554 R HA -0.154 4.186 4.340 0.001 0.000 0.237 554 R C 1.603 177.902 176.300 -0.003 0.000 1.131 554 R CA 1.198 57.298 56.100 0.001 0.000 0.982 554 R CB -0.897 29.404 30.300 0.002 0.000 0.868 554 R HN 0.450 nan 8.270 nan 0.000 0.453 555 D N 0.926 121.322 120.400 -0.005 0.000 2.075 555 D HA -0.068 4.572 4.640 0.001 0.000 0.196 555 D C 2.113 178.410 176.300 -0.005 0.000 0.985 555 D CA 0.886 54.882 54.000 -0.007 0.000 0.834 555 D CB -0.405 40.390 40.800 -0.009 0.000 0.987 555 D HN 0.090 nan 8.370 nan 0.000 0.452 556 I N 0.964 121.532 120.570 -0.004 0.000 2.147 556 I HA -0.328 3.843 4.170 0.001 0.000 0.245 556 I C 2.473 178.589 176.117 -0.002 0.000 1.059 556 I CA 1.043 62.342 61.300 -0.003 0.000 1.320 556 I CB -0.341 37.658 38.000 -0.002 0.000 1.021 556 I HN 0.066 nan 8.210 nan 0.000 0.415 557 L N 0.245 121.467 121.223 -0.001 0.000 2.017 557 L HA -0.199 4.142 4.340 0.001 0.000 0.208 557 L C 2.938 179.808 176.870 -0.000 0.000 1.073 557 L CA 1.408 56.248 54.840 0.000 0.000 0.745 557 L CB -0.874 41.186 42.059 0.002 0.000 0.894 557 L HN 0.279 nan 8.230 nan 0.000 0.432 558 A N 0.013 122.832 122.820 -0.001 0.000 1.917 558 A HA -0.287 4.034 4.320 0.001 0.000 0.219 558 A C 2.200 179.782 177.584 -0.003 0.000 1.182 558 A CA 1.910 53.945 52.037 -0.002 0.000 0.633 558 A CB -0.518 18.480 19.000 -0.004 0.000 0.819 558 A HN 0.542 nan 8.150 nan 0.000 0.448 559 Q N -0.604 119.194 119.800 -0.003 0.000 2.046 559 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 559 Q C 2.039 178.038 176.000 -0.002 0.000 0.975 559 Q CA 1.539 57.341 55.803 -0.003 0.000 0.836 559 Q CB -0.455 28.281 28.738 -0.003 0.000 0.896 559 Q HN 0.464 nan 8.270 nan 0.000 0.428 560 V N 1.537 121.450 119.914 -0.002 0.000 2.469 560 V HA -0.272 3.848 4.120 0.001 0.000 0.251 560 V C 1.883 177.977 176.094 -0.001 0.000 1.064 560 V CA 1.750 64.050 62.300 -0.001 0.000 1.066 560 V CB -0.470 31.352 31.823 -0.001 0.000 0.667 560 V HN 0.288 nan 8.190 nan 0.000 0.461 561 K N -0.443 119.956 120.400 -0.001 0.000 2.519 561 K HA -0.101 4.220 4.320 0.001 0.000 0.196 561 K C 1.110 177.709 176.600 -0.001 0.000 1.041 561 K CA 0.494 56.780 56.287 -0.001 0.000 0.954 561 K CB -0.071 32.428 32.500 -0.001 0.000 0.774 561 K HN 0.634 nan 8.250 nan 0.000 0.480 562 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 562 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 562 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 562 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 562 Q HN 0.000 nan 8.270 nan 0.000 0.481