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 2fwf_1_A DATA FIRST_RESID 428 DATA SEQUENCE HLNFTQIKTV DELNQALVEA KGKPVMLDLY ADWCVACKEF EKYTFSDPQV DATA SEQUENCE QKALADTVLL QANVTANDAQ DVALLKHLNV LGLPTILFFD GQGQEHPQAR DATA SEQUENCE VTGFMDAETF SAHLRDRQPH HHH 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 428 H HA 0.000 nan 4.556 nan 0.000 0.296 428 H C 0.000 175.312 175.328 -0.027 0.000 0.993 428 H CA 0.000 56.073 56.048 0.042 0.000 1.023 428 H CB 0.000 29.784 29.762 0.037 0.000 1.292 429 L N 2.058 123.243 121.223 -0.063 0.000 2.476 429 L HA 0.168 4.513 4.340 0.009 0.000 0.264 429 L C 0.418 177.134 176.870 -0.256 0.000 1.224 429 L CA -0.132 54.533 54.840 -0.292 0.000 0.821 429 L CB 0.289 41.904 42.059 -0.740 0.000 1.101 429 L HN 0.598 nan 8.230 nan 0.000 0.488 430 N N 1.682 120.200 118.700 -0.303 0.000 2.558 430 N HA 0.287 5.033 4.740 0.009 0.000 0.233 430 N C -0.930 174.420 175.510 -0.266 0.000 1.038 430 N CA -0.042 52.898 53.050 -0.185 0.000 0.934 430 N CB 0.477 38.897 38.487 -0.112 0.000 1.175 430 N HN 0.238 nan 8.380 nan 0.000 0.512 431 F N 0.239 120.143 119.950 -0.078 0.000 2.379 431 F HA 0.268 4.812 4.527 0.028 0.000 0.332 431 F C 1.396 177.153 175.800 -0.071 0.000 1.096 431 F CA -0.318 57.626 58.000 -0.094 0.000 1.105 431 F CB 1.145 40.074 39.000 -0.118 0.000 1.189 431 F HN 0.016 nan 8.300 nan 0.000 0.515 432 T N 3.635 118.278 114.554 0.148 0.000 2.767 432 T HA 0.226 4.582 4.350 0.009 0.000 0.288 432 T C -0.257 174.472 174.700 0.049 0.000 0.963 432 T CA -0.761 61.377 62.100 0.064 0.000 1.019 432 T CB 0.616 69.499 68.868 0.024 0.000 0.923 432 T HN 0.265 nan 8.240 nan 0.000 0.468 433 Q N 2.749 122.558 119.800 0.015 0.000 2.288 433 Q HA 0.477 4.823 4.340 0.009 0.000 0.254 433 Q C -0.034 175.955 176.000 -0.019 0.000 0.932 433 Q CA -0.417 55.376 55.803 -0.016 0.000 0.902 433 Q CB 1.214 29.938 28.738 -0.024 0.000 1.203 433 Q HN 0.703 nan 8.270 nan 0.000 0.415 434 I N -1.537 119.017 120.570 -0.027 0.000 2.892 434 I HA 0.529 4.705 4.170 0.009 0.000 0.306 434 I C 0.301 176.406 176.117 -0.020 0.000 1.078 434 I CA -0.789 60.496 61.300 -0.025 0.000 1.032 434 I CB 1.914 39.897 38.000 -0.030 0.000 1.229 434 I HN 0.297 nan 8.210 nan 0.000 0.435 435 K N 1.306 121.696 120.400 -0.017 0.000 2.403 435 K HA 0.328 4.654 4.320 0.009 0.000 0.199 435 K C 0.313 176.908 176.600 -0.008 0.000 1.199 435 K CA 1.219 57.501 56.287 -0.009 0.000 0.924 435 K CB 0.385 32.880 32.500 -0.007 0.000 1.137 435 K HN 0.961 nan 8.250 nan 0.000 0.510 436 T N -2.638 111.904 114.554 -0.020 0.000 2.930 436 T HA 0.343 4.699 4.350 0.009 0.000 0.290 436 T C 1.098 175.767 174.700 -0.051 0.000 1.052 436 T CA -0.564 61.518 62.100 -0.030 0.000 1.017 436 T CB 1.476 70.322 68.868 -0.036 0.000 1.137 436 T HN -0.213 nan 8.240 nan 0.000 0.511 437 V N 1.093 120.954 119.914 -0.089 0.000 2.324 437 V HA -0.172 3.953 4.120 0.009 0.000 0.250 437 V C 2.388 178.392 176.094 -0.150 0.000 1.060 437 V CA 2.231 64.422 62.300 -0.181 0.000 1.042 437 V CB -0.842 30.763 31.823 -0.363 0.000 0.650 437 V HN 0.884 nan 8.190 nan 0.000 0.450 438 D N -0.317 120.016 120.400 -0.113 0.000 2.117 438 D HA -0.148 4.498 4.640 0.009 0.000 0.197 438 D C 2.278 178.537 176.300 -0.068 0.000 0.987 438 D CA 1.232 55.180 54.000 -0.085 0.000 0.829 438 D CB -0.167 40.596 40.800 -0.063 0.000 0.961 438 D HN 0.562 nan 8.370 nan 0.000 0.460 439 E N -0.184 119.981 120.200 -0.058 0.000 2.072 439 E HA -0.142 4.213 4.350 0.009 0.000 0.191 439 E C 2.021 178.586 176.600 -0.060 0.000 0.985 439 E CA 0.257 56.627 56.400 -0.050 0.000 0.801 439 E CB -0.055 29.622 29.700 -0.038 0.000 0.750 439 E HN 0.111 nan 8.360 nan 0.000 0.452 440 L N 1.632 122.817 121.223 -0.063 0.000 2.046 440 L HA -0.199 4.147 4.340 0.009 0.000 0.208 440 L C 1.405 178.210 176.870 -0.108 0.000 1.077 440 L CA 1.917 56.709 54.840 -0.081 0.000 0.747 440 L CB -0.512 41.521 42.059 -0.044 0.000 0.896 440 L HN 0.037 nan 8.230 nan 0.000 0.432 441 N N -1.323 117.326 118.700 -0.085 0.000 2.188 441 N HA -0.227 4.519 4.740 0.009 0.000 0.184 441 N C 1.787 177.251 175.510 -0.077 0.000 1.018 441 N CA 0.968 53.970 53.050 -0.079 0.000 0.858 441 N CB -0.110 38.343 38.487 -0.057 0.000 0.989 441 N HN 0.374 nan 8.380 nan 0.000 0.426 442 Q N 0.957 120.717 119.800 -0.066 0.000 2.172 442 Q HA 0.085 4.430 4.340 0.009 0.000 0.200 442 Q C 1.843 177.804 176.000 -0.063 0.000 0.964 442 Q CA 1.325 57.095 55.803 -0.055 0.000 0.855 442 Q CB -0.251 28.461 28.738 -0.044 0.000 0.918 442 Q HN 0.368 nan 8.270 nan 0.000 0.444 443 A N -0.043 122.730 122.820 -0.078 0.000 1.930 443 A HA -0.110 4.215 4.320 0.009 0.000 0.217 443 A C 2.038 179.555 177.584 -0.111 0.000 1.175 443 A CA 1.237 53.223 52.037 -0.085 0.000 0.627 443 A CB -0.679 18.268 19.000 -0.088 0.000 0.815 443 A HN 0.435 nan 8.150 nan 0.000 0.443 444 L N -0.686 120.444 121.223 -0.156 0.000 2.083 444 L HA -0.149 4.197 4.340 0.009 0.000 0.209 444 L C 2.509 179.321 176.870 -0.096 0.000 1.083 444 L CA 0.886 55.620 54.840 -0.176 0.000 0.752 444 L CB -0.607 41.302 42.059 -0.250 0.000 0.899 444 L HN 0.234 nan 8.230 nan 0.000 0.433 445 V N 0.147 120.018 119.914 -0.072 0.000 2.287 445 V HA -0.298 3.827 4.120 0.009 0.000 0.248 445 V C 2.347 178.420 176.094 -0.035 0.000 1.053 445 V CA 1.966 64.240 62.300 -0.042 0.000 1.027 445 V CB -0.427 31.376 31.823 -0.034 0.000 0.646 445 V HN 0.485 nan 8.190 nan 0.000 0.447 446 E N -0.036 120.141 120.200 -0.040 0.000 2.204 446 E HA -0.093 4.262 4.350 0.009 0.000 0.194 446 E C 2.024 178.609 176.600 -0.026 0.000 0.989 446 E CA 1.088 57.471 56.400 -0.029 0.000 0.824 446 E CB -0.224 29.457 29.700 -0.031 0.000 0.756 446 E HN 0.606 nan 8.360 nan 0.000 0.477 447 A N 1.287 124.086 122.820 -0.036 0.000 2.238 447 A HA 0.019 4.344 4.320 0.009 0.000 0.210 447 A C 0.994 178.573 177.584 -0.007 0.000 1.179 447 A CA -0.171 51.851 52.037 -0.026 0.000 0.827 447 A CB -0.074 18.898 19.000 -0.046 0.000 0.856 447 A HN -0.043 nan 8.150 nan 0.000 0.488 448 K N 0.293 120.689 120.400 -0.007 0.000 2.504 448 K HA 0.244 4.570 4.320 0.009 0.000 0.278 448 K C 1.137 177.758 176.600 0.034 0.000 1.025 448 K CA 1.357 57.651 56.287 0.012 0.000 1.093 448 K CB -0.340 32.164 32.500 0.006 0.000 0.873 448 K HN 0.809 nan 8.250 nan 0.000 0.483 449 G N 2.273 111.109 108.800 0.061 0.000 2.218 449 G HA2 -0.199 3.766 3.960 0.009 0.000 0.216 449 G HA3 -0.199 3.766 3.960 0.009 0.000 0.216 449 G C -0.404 174.580 174.900 0.141 0.000 0.994 449 G CA 0.191 45.368 45.100 0.128 0.000 0.637 449 G HN 0.602 nan 8.290 nan 0.000 0.505 450 K N 1.167 121.610 120.400 0.072 0.000 2.426 450 K HA 0.699 5.025 4.320 0.009 0.000 0.251 450 K C -2.529 174.088 176.600 0.028 0.000 0.941 450 K CA -2.396 53.922 56.287 0.051 0.000 0.808 450 K CB 2.735 35.255 32.500 0.032 0.000 1.265 450 K HN 0.046 nan 8.250 nan 0.000 0.432 451 P HA 0.234 nan 4.420 nan 0.000 0.274 451 P C -0.797 176.516 177.300 0.022 0.000 1.246 451 P CA -0.462 62.629 63.100 -0.014 0.000 0.795 451 P CB 0.865 32.439 31.700 -0.209 0.000 1.006 452 V N 2.057 122.043 119.914 0.121 0.000 2.789 452 V HA 0.494 4.620 4.120 0.009 0.000 0.311 452 V C 0.025 176.242 176.094 0.205 0.000 1.073 452 V CA -0.689 61.690 62.300 0.131 0.000 0.921 452 V CB 2.005 33.881 31.823 0.089 0.000 1.009 452 V HN 0.589 nan 8.190 nan 0.000 0.426 453 M N 4.848 124.502 119.600 0.089 0.000 2.253 453 M HA 0.681 5.167 4.480 0.009 0.000 0.314 453 M C -2.046 174.248 176.300 -0.010 0.000 1.019 453 M CA -0.850 54.398 55.300 -0.088 0.000 0.932 453 M CB 1.638 34.182 32.600 -0.094 0.000 1.606 453 M HN 0.615 nan 8.290 nan 0.000 0.430 454 L N 5.301 126.501 121.223 -0.037 0.000 2.294 454 L HA 0.518 4.863 4.340 0.009 0.000 0.283 454 L C -1.335 175.488 176.870 -0.078 0.000 1.015 454 L CA 0.077 54.934 54.840 0.028 0.000 0.831 454 L CB 1.348 43.518 42.059 0.184 0.000 1.217 454 L HN 0.703 nan 8.230 nan 0.000 0.420 455 D N 4.246 124.581 120.400 -0.108 0.000 2.249 455 D HA 0.378 5.023 4.640 0.009 0.000 0.246 455 D C -0.892 175.313 176.300 -0.159 0.000 1.114 455 D CA -0.002 53.893 54.000 -0.175 0.000 0.854 455 D CB 0.863 41.462 40.800 -0.335 0.000 1.132 455 D HN 0.575 nan 8.370 nan 0.000 0.461 456 L N 4.508 125.669 121.223 -0.103 0.000 2.264 456 L HA 0.359 4.704 4.340 0.009 0.000 0.289 456 L C -0.828 176.001 176.870 -0.069 0.000 1.044 456 L CA -0.955 53.842 54.840 -0.071 0.000 0.807 456 L CB 0.729 42.760 42.059 -0.047 0.000 1.192 456 L HN 0.472 nan 8.230 nan 0.000 0.425 457 Y N 3.488 123.661 120.300 -0.213 0.000 2.446 457 Y HA 0.784 5.366 4.550 0.055 0.000 0.345 457 Y C -0.712 174.995 175.900 -0.321 0.000 0.984 457 Y CA -0.726 57.225 58.100 -0.248 0.000 1.058 457 Y CB 1.888 40.198 38.460 -0.249 0.000 1.220 457 Y HN 0.584 nan 8.280 nan 0.000 0.455 458 A N 4.088 126.141 122.820 -1.278 0.000 2.515 458 A HA 0.366 4.691 4.320 0.009 0.000 0.298 458 A C -0.331 176.313 177.584 -1.568 0.000 1.059 458 A CA -0.649 50.550 52.037 -1.397 0.000 0.698 458 A CB 1.092 18.964 19.000 -1.880 0.000 1.289 458 A HN 0.809 nan 8.150 nan 0.000 0.404 459 D N 1.050 120.870 120.400 -0.967 0.000 2.218 459 D HA -0.119 4.527 4.640 0.009 0.000 0.204 459 D C 1.381 177.499 176.300 -0.303 0.000 0.976 459 D CA 1.812 55.552 54.000 -0.433 0.000 0.853 459 D CB 0.077 40.843 40.800 -0.056 0.000 0.939 459 D HN 0.847 nan 8.370 nan 0.000 0.481 460 W N 0.025 121.238 121.300 -0.145 0.000 3.290 460 W HA 0.251 4.897 4.660 -0.025 0.000 0.287 460 W C 0.251 176.710 176.519 -0.099 0.000 1.288 460 W CA -0.671 56.619 57.345 -0.090 0.000 1.725 460 W CB -0.975 28.448 29.460 -0.062 0.000 1.103 460 W HN -0.105 nan 8.180 nan 0.000 0.670 461 C N 3.338 122.451 119.300 -0.312 0.000 2.349 461 C HA 0.324 4.790 4.460 0.009 0.000 0.348 461 C C 1.976 176.916 174.990 -0.082 0.000 1.223 461 C CA -0.247 58.689 59.018 -0.137 0.000 1.746 461 C CB -0.041 27.458 27.740 -0.401 0.000 2.360 461 C HN 0.194 nan 8.230 nan 0.000 0.533 462 V N 5.921 125.845 119.914 0.015 0.000 2.332 462 V HA -0.191 3.934 4.120 0.009 0.000 0.248 462 V C 2.605 178.692 176.094 -0.011 0.000 1.055 462 V CA 2.560 64.859 62.300 -0.002 0.000 1.038 462 V CB -1.024 30.802 31.823 0.005 0.000 0.651 462 V HN 1.017 nan 8.190 nan 0.000 0.450 463 A N -1.251 121.580 122.820 0.019 0.000 2.015 463 A HA -0.231 4.095 4.320 0.009 0.000 0.219 463 A C 2.322 180.018 177.584 0.186 0.000 1.163 463 A CA 1.954 54.037 52.037 0.075 0.000 0.646 463 A CB -0.956 18.131 19.000 0.145 0.000 0.806 463 A HN 0.607 nan 8.150 nan 0.000 0.448 464 C N -0.394 118.965 119.300 0.098 0.000 2.425 464 C HA -0.045 4.421 4.460 0.009 0.000 0.277 464 C C 2.665 177.751 174.990 0.160 0.000 1.280 464 C CA 1.072 60.167 59.018 0.129 0.000 1.744 464 C CB -0.671 26.983 27.740 -0.144 0.000 1.989 464 C HN 0.500 nan 8.230 nan 0.000 0.491 465 K N 0.971 121.410 120.400 0.065 0.000 2.148 465 K HA -0.083 4.243 4.320 0.009 0.000 0.204 465 K C 1.768 178.374 176.600 0.009 0.000 1.050 465 K CA 1.160 57.485 56.287 0.063 0.000 0.942 465 K CB -0.389 32.123 32.500 0.020 0.000 0.724 465 K HN 0.640 nan 8.250 nan 0.000 0.446 466 E N -0.245 119.952 120.200 -0.005 0.000 2.106 466 E HA -0.123 4.233 4.350 0.009 0.000 0.192 466 E C 1.889 178.557 176.600 0.113 0.000 0.984 466 E CA 0.771 57.149 56.400 -0.036 0.000 0.806 466 E CB -0.194 29.337 29.700 -0.281 0.000 0.750 466 E HN 0.141 nan 8.360 nan 0.000 0.458 467 F N 1.800 121.784 119.950 0.058 0.000 2.095 467 F HA -0.195 4.327 4.527 -0.008 0.000 0.298 467 F C 2.230 177.770 175.800 -0.433 0.000 1.104 467 F CA 1.493 59.279 58.000 -0.357 0.000 1.232 467 F CB -0.155 38.349 39.000 -0.827 0.000 0.987 467 F HN 0.002 nan 8.300 nan 0.000 0.475 468 E N -0.301 119.893 120.200 -0.010 0.000 2.110 468 E HA -0.248 4.108 4.350 0.009 0.000 0.193 468 E C 2.157 178.727 176.600 -0.051 0.000 0.988 468 E CA 1.214 57.629 56.400 0.025 0.000 0.804 468 E CB -0.161 29.562 29.700 0.039 0.000 0.745 468 E HN 0.331 nan 8.360 nan 0.000 0.458 469 K N -0.167 120.144 120.400 -0.148 0.000 2.062 469 K HA -0.126 4.199 4.320 0.009 0.000 0.205 469 K C 1.285 177.694 176.600 -0.318 0.000 1.051 469 K CA 1.229 57.316 56.287 -0.333 0.000 0.941 469 K CB 0.122 32.223 32.500 -0.664 0.000 0.719 469 K HN 0.102 nan 8.250 nan 0.000 0.440 470 Y N -0.922 119.397 120.300 0.031 0.000 2.498 470 Y HA 0.167 4.719 4.550 0.003 0.000 0.259 470 Y C 1.891 177.823 175.900 0.054 0.000 1.086 470 Y CA 0.370 58.507 58.100 0.062 0.000 1.287 470 Y CB 0.782 39.328 38.460 0.142 0.000 1.146 470 Y HN 0.026 nan 8.280 nan 0.000 0.523 471 T N -1.321 113.316 114.554 0.138 0.000 3.182 471 T HA 0.067 4.423 4.350 0.009 0.000 0.244 471 T C 1.142 175.967 174.700 0.208 0.000 0.981 471 T CA 0.244 62.382 62.100 0.063 0.000 1.182 471 T CB -0.315 68.419 68.868 -0.223 0.000 1.043 471 T HN -0.090 nan 8.240 nan 0.000 0.424 472 F N 3.078 123.083 119.950 0.092 0.000 2.451 472 F HA 0.085 4.612 4.527 0.001 0.000 0.299 472 F C 2.594 178.412 175.800 0.029 0.000 1.101 472 F CA 0.207 58.241 58.000 0.057 0.000 1.436 472 F CB -1.075 37.953 39.000 0.047 0.000 1.074 472 F HN 0.223 nan 8.300 nan 0.000 0.553 473 S N -2.109 113.711 115.700 0.200 0.000 2.558 473 S HA -0.029 4.447 4.470 0.009 0.000 0.217 473 S C 0.625 175.296 174.600 0.118 0.000 0.975 473 S CA -0.194 58.075 58.200 0.115 0.000 0.912 473 S CB -0.261 62.976 63.200 0.062 0.000 0.776 473 S HN 0.204 nan 8.310 nan 0.000 0.526 474 D N 2.621 123.110 120.400 0.148 0.000 2.277 474 D HA 0.287 4.933 4.640 0.009 0.000 0.249 474 D C -1.889 174.484 176.300 0.122 0.000 1.134 474 D CA -2.151 51.928 54.000 0.132 0.000 0.863 474 D CB 1.803 42.692 40.800 0.149 0.000 1.143 474 D HN -0.044 nan 8.370 nan 0.000 0.458 475 P HA -0.183 nan 4.420 nan 0.000 0.217 475 P C 1.267 178.618 177.300 0.086 0.000 1.148 475 P CA 1.193 64.340 63.100 0.079 0.000 0.828 475 P CB 0.226 31.963 31.700 0.062 0.000 0.783 476 Q N -0.198 119.659 119.800 0.095 0.000 2.061 476 Q HA -0.155 4.191 4.340 0.009 0.000 0.204 476 Q C 1.831 177.905 176.000 0.123 0.000 0.984 476 Q CA 1.838 57.698 55.803 0.096 0.000 0.846 476 Q CB -0.541 28.254 28.738 0.095 0.000 0.902 476 Q HN 0.042 nan 8.270 nan 0.000 0.421 477 V N 0.988 121.006 119.914 0.174 0.000 2.358 477 V HA -0.257 3.868 4.120 0.009 0.000 0.246 477 V C 2.290 178.492 176.094 0.179 0.000 1.047 477 V CA 2.038 64.486 62.300 0.246 0.000 1.035 477 V CB -0.598 31.458 31.823 0.388 0.000 0.658 477 V HN 0.441 nan 8.190 nan 0.000 0.452 478 Q N -0.157 119.722 119.800 0.131 0.000 2.084 478 Q HA -0.236 4.109 4.340 0.009 0.000 0.202 478 Q C 2.321 178.350 176.000 0.047 0.000 0.978 478 Q CA 1.586 57.428 55.803 0.065 0.000 0.844 478 Q CB -0.213 28.555 28.738 0.049 0.000 0.898 478 Q HN 0.593 nan 8.270 nan 0.000 0.426 479 K N 0.237 120.672 120.400 0.059 0.000 2.103 479 K HA -0.029 4.297 4.320 0.009 0.000 0.204 479 K C 2.082 178.716 176.600 0.058 0.000 1.052 479 K CA 0.918 57.234 56.287 0.049 0.000 0.945 479 K CB -0.088 32.441 32.500 0.047 0.000 0.722 479 K HN 0.117 nan 8.250 nan 0.000 0.443 480 A N 1.080 123.944 122.820 0.074 0.000 2.019 480 A HA -0.091 4.234 4.320 0.009 0.000 0.219 480 A C 1.833 179.458 177.584 0.068 0.000 1.164 480 A CA 1.188 53.270 52.037 0.075 0.000 0.644 480 A CB -0.341 18.703 19.000 0.074 0.000 0.805 480 A HN 0.184 nan 8.150 nan 0.000 0.449 481 L N -1.229 120.030 121.223 0.059 0.000 2.607 481 L HA 0.143 4.489 4.340 0.009 0.000 0.228 481 L C 2.541 179.410 176.870 -0.003 0.000 1.123 481 L CA 0.376 55.232 54.840 0.027 0.000 0.890 481 L CB -0.087 41.980 42.059 0.014 0.000 1.103 481 L HN 0.386 nan 8.230 nan 0.000 0.468 482 A N 1.033 123.863 122.820 0.016 0.000 2.024 482 A HA -0.234 4.091 4.320 0.009 0.000 0.220 482 A C 1.496 179.088 177.584 0.014 0.000 1.164 482 A CA 1.994 54.034 52.037 0.005 0.000 0.643 482 A CB -0.512 18.501 19.000 0.021 0.000 0.806 482 A HN 0.638 nan 8.150 nan 0.000 0.451 483 D N -2.505 117.922 120.400 0.046 0.000 2.424 483 D HA 0.175 4.820 4.640 0.009 0.000 0.220 483 D C 0.016 176.326 176.300 0.015 0.000 1.150 483 D CA 0.063 54.100 54.000 0.061 0.000 0.831 483 D CB 0.084 40.975 40.800 0.151 0.000 0.981 483 D HN 0.070 nan 8.370 nan 0.000 0.500 484 T N 0.289 114.826 114.554 -0.030 0.000 2.824 484 T HA 0.355 4.710 4.350 0.009 0.000 0.280 484 T C -0.048 174.626 174.700 -0.043 0.000 0.995 484 T CA -0.700 61.365 62.100 -0.059 0.000 1.009 484 T CB 2.046 70.881 68.868 -0.056 0.000 0.955 484 T HN -0.101 nan 8.240 nan 0.000 0.452 485 V N 4.906 124.802 119.914 -0.029 0.000 2.508 485 V HA 0.243 4.368 4.120 0.009 0.000 0.281 485 V C 0.080 176.157 176.094 -0.027 0.000 1.041 485 V CA -0.317 61.964 62.300 -0.031 0.000 1.016 485 V CB 0.220 32.029 31.823 -0.024 0.000 0.984 485 V HN 0.647 nan 8.190 nan 0.000 0.478 486 L N 6.975 128.165 121.223 -0.055 0.000 2.265 486 L HA 0.566 4.911 4.340 0.009 0.000 0.289 486 L C -0.416 176.533 176.870 0.132 0.000 1.033 486 L CA -0.231 54.590 54.840 -0.031 0.000 0.814 486 L CB 1.044 42.890 42.059 -0.356 0.000 1.203 486 L HN 0.422 nan 8.230 nan 0.000 0.423 487 L N 3.533 124.871 121.223 0.193 0.000 2.334 487 L HA 0.617 4.962 4.340 0.009 0.000 0.273 487 L C -0.474 176.449 176.870 0.089 0.000 1.013 487 L CA -0.554 54.368 54.840 0.136 0.000 0.816 487 L CB 2.150 44.224 42.059 0.027 0.000 1.278 487 L HN 0.593 nan 8.230 nan 0.000 0.431 488 Q N 1.421 121.186 119.800 -0.059 0.000 2.315 488 Q HA 0.710 5.056 4.340 0.009 0.000 0.273 488 Q C -1.684 174.228 176.000 -0.148 0.000 1.053 488 Q CA -0.626 55.007 55.803 -0.284 0.000 0.817 488 Q CB 2.577 30.918 28.738 -0.662 0.000 1.326 488 Q HN 0.763 nan 8.270 nan 0.000 0.423 489 A N 3.435 126.186 122.820 -0.115 0.000 2.287 489 A HA 0.453 4.779 4.320 0.009 0.000 0.317 489 A C -0.916 176.651 177.584 -0.029 0.000 1.220 489 A CA -0.661 51.344 52.037 -0.052 0.000 0.835 489 A CB 0.744 19.733 19.000 -0.019 0.000 1.180 489 A HN 0.693 nan 8.150 nan 0.000 0.500 490 N N 2.512 121.210 118.700 -0.004 0.000 2.469 490 N HA 0.239 4.985 4.740 0.009 0.000 0.239 490 N C 0.248 175.778 175.510 0.034 0.000 1.053 490 N CA -0.205 52.885 53.050 0.067 0.000 0.937 490 N CB 1.079 39.609 38.487 0.071 0.000 1.163 490 N HN 0.584 nan 8.380 nan 0.000 0.509 491 V N 0.984 120.894 119.914 -0.006 0.000 3.249 491 V HA 0.182 4.308 4.120 0.009 0.000 0.338 491 V C 1.392 177.518 176.094 0.052 0.000 1.363 491 V CA -0.084 62.228 62.300 0.019 0.000 1.205 491 V CB -0.797 31.040 31.823 0.024 0.000 1.164 491 V HN 0.441 nan 8.190 nan 0.000 0.458 492 T N 2.049 116.596 114.554 -0.012 0.000 2.649 492 T HA -0.258 4.097 4.350 0.009 0.000 0.268 492 T C 2.028 176.941 174.700 0.355 0.000 1.036 492 T CA 2.670 64.818 62.100 0.080 0.000 1.157 492 T CB -0.312 68.574 68.868 0.030 0.000 0.861 492 T HN 0.841 nan 8.240 nan 0.000 0.445 493 A N 0.811 123.748 122.820 0.196 0.000 2.066 493 A HA 0.097 4.422 4.320 0.009 0.000 0.218 493 A C 1.231 178.905 177.584 0.151 0.000 1.157 493 A CA 1.048 53.183 52.037 0.163 0.000 0.670 493 A CB -0.580 18.479 19.000 0.097 0.000 0.804 493 A HN 0.567 nan 8.150 nan 0.000 0.453 494 N N 0.104 118.904 118.700 0.167 0.000 2.740 494 N HA -0.166 4.580 4.740 0.009 0.000 0.248 494 N C -0.611 174.943 175.510 0.073 0.000 1.062 494 N CA 1.027 54.152 53.050 0.124 0.000 0.704 494 N CB -1.357 37.199 38.487 0.114 0.000 0.968 494 N HN 0.803 nan 8.380 nan 0.000 0.547 495 D N -1.601 118.837 120.400 0.064 0.000 2.433 495 D HA 0.531 5.177 4.640 0.009 0.000 0.255 495 D C 1.446 177.767 176.300 0.036 0.000 1.226 495 D CA 0.027 54.052 54.000 0.043 0.000 1.015 495 D CB 0.009 40.832 40.800 0.038 0.000 1.091 495 D HN 0.095 nan 8.370 nan 0.000 0.527 496 A N -0.567 122.268 122.820 0.026 0.000 1.933 496 A HA -0.234 4.091 4.320 0.009 0.000 0.218 496 A C 2.100 179.697 177.584 0.022 0.000 1.175 496 A CA 1.673 53.723 52.037 0.022 0.000 0.628 496 A CB -0.889 18.120 19.000 0.015 0.000 0.814 496 A HN 0.654 nan 8.150 nan 0.000 0.444 497 Q N -0.475 119.336 119.800 0.019 0.000 2.123 497 Q HA -0.142 4.203 4.340 0.009 0.000 0.199 497 Q C 1.431 177.446 176.000 0.024 0.000 0.966 497 Q CA 1.270 57.081 55.803 0.014 0.000 0.845 497 Q CB -0.157 28.586 28.738 0.008 0.000 0.907 497 Q HN 0.595 nan 8.270 nan 0.000 0.439 498 D N 0.148 120.568 120.400 0.034 0.000 2.104 498 D HA -0.147 4.499 4.640 0.009 0.000 0.194 498 D C 1.983 178.314 176.300 0.051 0.000 0.994 498 D CA 1.120 55.147 54.000 0.044 0.000 0.830 498 D CB -0.223 40.612 40.800 0.059 0.000 0.959 498 D HN 0.056 nan 8.370 nan 0.000 0.452 499 V N 1.442 121.386 119.914 0.050 0.000 2.407 499 V HA -0.214 3.912 4.120 0.009 0.000 0.248 499 V C 2.520 178.645 176.094 0.051 0.000 1.055 499 V CA 1.705 64.036 62.300 0.051 0.000 1.049 499 V CB -0.745 31.104 31.823 0.043 0.000 0.662 499 V HN 0.186 nan 8.190 nan 0.000 0.455 500 A N -0.253 122.593 122.820 0.043 0.000 1.933 500 A HA -0.182 4.144 4.320 0.009 0.000 0.218 500 A C 2.149 179.778 177.584 0.074 0.000 1.175 500 A CA 1.991 54.056 52.037 0.046 0.000 0.628 500 A CB -0.499 18.514 19.000 0.022 0.000 0.814 500 A HN 0.462 nan 8.150 nan 0.000 0.444 501 L N -0.228 121.033 121.223 0.064 0.000 2.027 501 L HA -0.078 4.267 4.340 0.009 0.000 0.206 501 L C 2.272 179.217 176.870 0.126 0.000 1.074 501 L CA 1.657 56.555 54.840 0.097 0.000 0.745 501 L CB -0.476 41.619 42.059 0.061 0.000 0.898 501 L HN 0.391 nan 8.230 nan 0.000 0.433 502 L N -0.682 120.594 121.223 0.087 0.000 2.042 502 L HA -0.251 4.095 4.340 0.009 0.000 0.210 502 L C 2.587 179.500 176.870 0.072 0.000 1.076 502 L CA 1.577 56.461 54.840 0.074 0.000 0.749 502 L CB -0.586 41.511 42.059 0.063 0.000 0.893 502 L HN 0.248 nan 8.230 nan 0.000 0.432 503 K N -0.995 119.453 120.400 0.080 0.000 2.025 503 K HA -0.233 4.093 4.320 0.009 0.000 0.207 503 K C 2.155 178.808 176.600 0.087 0.000 1.049 503 K CA 1.516 57.846 56.287 0.072 0.000 0.933 503 K CB -0.308 32.233 32.500 0.068 0.000 0.714 503 K HN 0.256 nan 8.250 nan 0.000 0.438 504 H N 0.854 119.940 119.070 0.027 0.000 2.387 504 H HA -0.064 4.496 4.556 0.006 0.000 0.299 504 H C 1.393 176.743 175.328 0.037 0.000 1.099 504 H CA 1.548 57.614 56.048 0.029 0.000 1.315 504 H CB -0.068 29.712 29.762 0.029 0.000 1.380 504 H HN 0.066 nan 8.280 nan 0.000 0.513 505 L N -0.086 121.115 121.223 -0.037 0.000 2.591 505 L HA 0.010 4.356 4.340 0.009 0.000 0.228 505 L C 0.754 177.589 176.870 -0.059 0.000 1.133 505 L CA 0.341 55.128 54.840 -0.089 0.000 0.880 505 L CB -0.274 41.804 42.059 0.032 0.000 1.033 505 L HN 0.378 nan 8.230 nan 0.000 0.450 506 N N 0.836 119.516 118.700 -0.032 0.000 2.714 506 N HA -0.172 4.573 4.740 0.009 0.000 0.252 506 N C -0.588 174.923 175.510 0.001 0.000 1.014 506 N CA 0.259 53.301 53.050 -0.013 0.000 0.735 506 N CB -1.067 37.404 38.487 -0.027 0.000 0.924 506 N HN 0.004 nan 8.380 nan 0.000 0.540 507 V N 1.580 121.503 119.914 0.015 0.000 2.546 507 V HA 0.186 4.312 4.120 0.009 0.000 0.284 507 V C 1.723 177.836 176.094 0.031 0.000 1.050 507 V CA -0.275 62.038 62.300 0.023 0.000 0.981 507 V CB 1.625 33.465 31.823 0.029 0.000 0.990 507 V HN 0.280 nan 8.190 nan 0.000 0.474 508 L N 3.562 124.805 121.223 0.033 0.000 2.701 508 L HA 0.555 4.901 4.340 0.009 0.000 0.238 508 L C 0.887 177.787 176.870 0.049 0.000 1.106 508 L CA 0.532 55.394 54.840 0.037 0.000 0.898 508 L CB 0.419 42.497 42.059 0.032 0.000 1.188 508 L HN 0.836 nan 8.230 nan 0.000 0.508 509 G N -0.257 108.575 108.800 0.055 0.000 2.349 509 G HA2 0.459 4.425 3.960 0.009 0.000 0.294 509 G HA3 0.459 4.425 3.960 0.009 0.000 0.294 509 G C -2.289 172.649 174.900 0.064 0.000 1.380 509 G CA -0.599 44.546 45.100 0.074 0.000 0.811 509 G HN -0.215 nan 8.290 nan 0.000 0.519 510 L N 1.726 122.993 121.223 0.075 0.000 2.331 510 L HA 0.694 5.039 4.340 0.009 0.000 0.275 510 L C -1.621 175.285 176.870 0.060 0.000 1.022 510 L CA -1.664 53.194 54.840 0.030 0.000 0.812 510 L CB 1.611 43.636 42.059 -0.057 0.000 1.257 510 L HN 0.466 nan 8.230 nan 0.000 0.435 511 P HA 0.394 nan 4.420 nan 0.000 0.281 511 P C -1.200 176.117 177.300 0.029 0.000 1.249 511 P CA -0.369 62.756 63.100 0.042 0.000 0.810 511 P CB 1.272 33.071 31.700 0.165 0.000 1.008 512 T N 2.007 116.547 114.554 -0.023 0.000 2.952 512 T HA 0.553 4.908 4.350 0.009 0.000 0.305 512 T C -0.256 174.404 174.700 -0.067 0.000 1.064 512 T CA -0.344 61.747 62.100 -0.016 0.000 1.008 512 T CB 0.758 69.626 68.868 -0.001 0.000 1.078 512 T HN 0.249 nan 8.240 nan 0.000 0.459 513 I N 3.871 124.406 120.570 -0.059 0.000 2.466 513 I HA 0.446 4.621 4.170 0.009 0.000 0.289 513 I C -0.943 175.079 176.117 -0.158 0.000 1.026 513 I CA -1.088 60.133 61.300 -0.132 0.000 1.078 513 I CB 1.617 39.551 38.000 -0.110 0.000 1.249 513 I HN 0.205 nan 8.210 nan 0.000 0.429 514 L N 5.661 126.719 121.223 -0.274 0.000 2.331 514 L HA 0.586 4.932 4.340 0.009 0.000 0.275 514 L C -0.738 175.801 176.870 -0.551 0.000 1.022 514 L CA -0.479 54.187 54.840 -0.289 0.000 0.812 514 L CB 1.205 43.109 42.059 -0.259 0.000 1.257 514 L HN 0.401 nan 8.230 nan 0.000 0.435 515 F N 1.616 121.440 119.950 -0.211 0.000 2.507 515 F HA 0.597 5.132 4.527 0.014 0.000 0.325 515 F C -0.320 175.309 175.800 -0.283 0.000 1.116 515 F CA -0.439 57.499 58.000 -0.103 0.000 0.930 515 F CB 1.786 40.777 39.000 -0.016 0.000 1.146 515 F HN 0.122 nan 8.300 nan 0.000 0.447 516 F N 1.240 121.304 119.950 0.189 0.000 2.532 516 F HA 0.393 4.923 4.527 0.005 0.000 0.321 516 F C 0.087 175.974 175.800 0.145 0.000 1.089 516 F CA -1.225 56.854 58.000 0.131 0.000 0.926 516 F CB 1.231 40.260 39.000 0.049 0.000 1.168 516 F HN 0.436 nan 8.300 nan 0.000 0.459 517 D N 0.397 121.006 120.400 0.348 0.000 2.447 517 D HA 0.245 4.891 4.640 0.009 0.000 0.265 517 D C 1.456 177.854 176.300 0.164 0.000 1.250 517 D CA -0.476 53.665 54.000 0.235 0.000 1.046 517 D CB 0.146 41.119 40.800 0.288 0.000 1.095 517 D HN 0.611 nan 8.370 nan 0.000 0.555 518 G N -1.499 107.365 108.800 0.106 0.000 2.535 518 G HA2 -0.192 3.774 3.960 0.009 0.000 0.218 518 G HA3 -0.192 3.774 3.960 0.009 0.000 0.218 518 G C 0.941 175.884 174.900 0.072 0.000 1.122 518 G CA 0.348 45.492 45.100 0.073 0.000 0.769 518 G HN 0.326 nan 8.290 nan 0.000 0.549 519 Q N -0.497 119.356 119.800 0.089 0.000 2.282 519 Q HA 0.211 4.557 4.340 0.009 0.000 0.206 519 Q C 1.663 177.706 176.000 0.072 0.000 0.878 519 Q CA 0.538 56.385 55.803 0.072 0.000 0.944 519 Q CB 0.724 29.505 28.738 0.072 0.000 1.100 519 Q HN 0.507 nan 8.270 nan 0.000 0.509 520 G N 0.943 109.804 108.800 0.101 0.000 2.157 520 G HA2 -0.203 3.762 3.960 0.009 0.000 0.239 520 G HA3 -0.203 3.762 3.960 0.009 0.000 0.239 520 G C 0.030 175.049 174.900 0.198 0.000 0.982 520 G CA -0.219 44.941 45.100 0.100 0.000 0.650 520 G HN 0.203 nan 8.290 nan 0.000 0.527 521 Q N 0.860 120.752 119.800 0.153 0.000 2.279 521 Q HA 0.381 4.727 4.340 0.009 0.000 0.256 521 Q C 0.265 176.215 176.000 -0.083 0.000 0.937 521 Q CA -0.252 55.565 55.803 0.022 0.000 0.933 521 Q CB 1.486 30.162 28.738 -0.103 0.000 1.189 521 Q HN 0.629 nan 8.270 nan 0.000 0.417 522 E N 2.789 122.916 120.200 -0.121 0.000 2.354 522 E HA 0.040 4.396 4.350 0.009 0.000 0.269 522 E C -0.799 175.498 176.600 -0.505 0.000 1.036 522 E CA -0.160 55.980 56.400 -0.435 0.000 0.876 522 E CB 0.567 29.958 29.700 -0.514 0.000 1.009 522 E HN 0.451 nan 8.360 nan 0.000 0.416 523 H N 5.236 124.226 119.070 -0.134 0.000 2.718 523 H HA 0.181 4.742 4.556 0.008 0.000 0.295 523 H C -1.842 173.457 175.328 -0.049 0.000 1.051 523 H CA -1.934 54.077 56.048 -0.063 0.000 1.260 523 H CB 1.454 31.190 29.762 -0.043 0.000 1.403 523 H HN 0.378 nan 8.280 nan 0.000 0.488 524 P HA -0.199 nan 4.420 nan 0.000 0.217 524 P C 1.738 179.075 177.300 0.062 0.000 1.148 524 P CA 1.116 64.226 63.100 0.016 0.000 0.828 524 P CB 0.528 32.228 31.700 0.001 0.000 0.783 525 Q N 0.333 120.175 119.800 0.070 0.000 2.291 525 Q HA -0.077 4.268 4.340 0.009 0.000 0.206 525 Q C 1.754 177.814 176.000 0.100 0.000 0.976 525 Q CA 1.759 57.601 55.803 0.066 0.000 0.875 525 Q CB -1.243 27.515 28.738 0.033 0.000 0.927 525 Q HN 0.149 nan 8.270 nan 0.000 0.450 526 A N -0.152 122.736 122.820 0.113 0.000 2.238 526 A HA 0.111 4.437 4.320 0.009 0.000 0.208 526 A C 0.425 178.272 177.584 0.439 0.000 1.177 526 A CA -0.205 51.932 52.037 0.168 0.000 0.804 526 A CB -0.193 18.802 19.000 -0.007 0.000 0.823 526 A HN 0.228 nan 8.150 nan 0.000 0.482 527 R N -0.219 120.449 120.500 0.280 0.000 2.570 527 R HA 0.279 4.625 4.340 0.009 0.000 0.277 527 R C -0.949 175.476 176.300 0.208 0.000 1.039 527 R CA 0.089 56.333 56.100 0.240 0.000 1.065 527 R CB 0.577 30.941 30.300 0.108 0.000 0.964 527 R HN 0.105 nan 8.270 nan 0.000 0.428 528 V N 2.645 122.676 119.914 0.195 0.000 2.398 528 V HA 0.185 4.310 4.120 0.009 0.000 0.286 528 V C 0.836 176.989 176.094 0.100 0.000 1.026 528 V CA -0.268 62.096 62.300 0.107 0.000 0.868 528 V CB 1.610 33.533 31.823 0.167 0.000 0.982 528 V HN 1.023 nan 8.190 nan 0.000 0.443 529 T N 0.060 114.672 114.554 0.097 0.000 3.170 529 T HA 0.509 4.864 4.350 0.009 0.000 0.288 529 T C 0.391 175.162 174.700 0.119 0.000 0.992 529 T CA 0.283 62.439 62.100 0.093 0.000 0.909 529 T CB 0.486 69.397 68.868 0.070 0.000 1.133 529 T HN 0.911 nan 8.240 nan 0.000 0.530 530 G N 0.694 109.588 108.800 0.156 0.000 2.708 530 G HA2 0.552 4.518 3.960 0.009 0.000 0.289 530 G HA3 0.552 4.518 3.960 0.009 0.000 0.289 530 G C -1.452 173.589 174.900 0.235 0.000 1.416 530 G CA -1.115 44.090 45.100 0.175 0.000 0.829 530 G HN 0.216 nan 8.290 nan 0.000 0.480 531 F N 0.593 120.527 119.950 -0.026 0.000 2.602 531 F HA 0.581 5.104 4.527 -0.006 0.000 0.367 531 F C 0.378 175.995 175.800 -0.304 0.000 1.126 531 F CA 0.280 58.042 58.000 -0.397 0.000 1.321 531 F CB 0.443 39.209 39.000 -0.391 0.000 1.094 531 F HN 0.200 nan 8.300 nan 0.000 0.594 532 M N 5.447 124.121 119.600 -1.543 0.000 2.393 532 M HA 0.216 4.701 4.480 0.009 0.000 0.299 532 M C -0.875 174.518 176.300 -1.512 0.000 1.103 532 M CA -1.111 53.579 55.300 -1.016 0.000 0.910 532 M CB 1.964 34.440 32.600 -0.208 0.000 1.659 532 M HN 0.653 nan 8.290 nan 0.000 0.445 533 D N 1.860 121.765 120.400 -0.824 0.000 2.414 533 D HA 0.337 4.983 4.640 0.009 0.000 0.251 533 D C 0.883 177.111 176.300 -0.120 0.000 1.252 533 D CA -0.380 53.393 54.000 -0.378 0.000 0.999 533 D CB 0.512 41.278 40.800 -0.056 0.000 1.093 533 D HN 0.608 nan 8.370 nan 0.000 0.515 534 A N -0.629 122.205 122.820 0.023 0.000 1.898 534 A HA -0.200 4.126 4.320 0.009 0.000 0.216 534 A C 2.031 179.699 177.584 0.140 0.000 1.181 534 A CA 1.818 53.934 52.037 0.131 0.000 0.620 534 A CB -0.993 18.090 19.000 0.138 0.000 0.819 534 A HN 0.781 nan 8.150 nan 0.000 0.442 535 E N -0.924 119.326 120.200 0.083 0.000 2.077 535 E HA -0.191 4.164 4.350 0.009 0.000 0.193 535 E C 2.082 178.726 176.600 0.073 0.000 0.989 535 E CA 1.628 58.070 56.400 0.070 0.000 0.800 535 E CB -0.224 29.503 29.700 0.044 0.000 0.746 535 E HN 0.543 nan 8.360 nan 0.000 0.452 536 T N -0.617 113.973 114.554 0.060 0.000 2.777 536 T HA -0.157 4.199 4.350 0.009 0.000 0.266 536 T C 1.530 176.313 174.700 0.137 0.000 1.040 536 T CA 1.179 63.317 62.100 0.064 0.000 1.141 536 T CB -0.406 68.470 68.868 0.014 0.000 0.868 536 T HN 0.252 nan 8.240 nan 0.000 0.444 537 F N 1.611 121.568 119.950 0.012 0.000 2.146 537 F HA 0.048 4.582 4.527 0.013 0.000 0.298 537 F C 2.665 178.549 175.800 0.140 0.000 1.096 537 F CA 1.375 59.436 58.000 0.102 0.000 1.275 537 F CB -0.620 38.467 39.000 0.144 0.000 1.008 537 F HN 0.136 nan 8.300 nan 0.000 0.480 538 S N 0.272 116.059 115.700 0.145 0.000 2.368 538 S HA -0.186 4.289 4.470 0.009 0.000 0.225 538 S C 2.328 176.909 174.600 -0.032 0.000 1.030 538 S CA 1.090 59.311 58.200 0.035 0.000 0.999 538 S CB -0.841 62.412 63.200 0.088 0.000 0.844 538 S HN 0.497 nan 8.310 nan 0.000 0.459 539 A N 0.839 123.660 122.820 0.002 0.000 1.933 539 A HA -0.156 4.169 4.320 0.009 0.000 0.218 539 A C 1.852 179.399 177.584 -0.063 0.000 1.175 539 A CA 1.964 53.990 52.037 -0.019 0.000 0.628 539 A CB -0.900 18.106 19.000 0.010 0.000 0.814 539 A HN 0.624 nan 8.150 nan 0.000 0.444 540 H N -0.091 118.874 119.070 -0.173 0.000 2.353 540 H HA -0.003 4.562 4.556 0.015 0.000 0.300 540 H C 1.757 176.846 175.328 -0.399 0.000 1.090 540 H CA 1.878 57.770 56.048 -0.260 0.000 1.327 540 H CB -0.199 29.415 29.762 -0.247 0.000 1.383 540 H HN 0.379 nan 8.280 nan 0.000 0.508 541 L N -0.113 120.872 121.223 -0.396 0.000 2.046 541 L HA -0.180 4.165 4.340 0.009 0.000 0.208 541 L C 2.743 179.437 176.870 -0.294 0.000 1.077 541 L CA 1.693 56.276 54.840 -0.429 0.000 0.747 541 L CB -0.447 41.427 42.059 -0.309 0.000 0.896 541 L HN 0.289 nan 8.230 nan 0.000 0.432 542 R N 0.153 120.538 120.500 -0.191 0.000 2.120 542 R HA -0.191 4.155 4.340 0.009 0.000 0.234 542 R C 1.742 177.952 176.300 -0.151 0.000 1.123 542 R CA 1.568 57.599 56.100 -0.115 0.000 0.975 542 R CB -0.183 30.075 30.300 -0.069 0.000 0.866 542 R HN 0.343 nan 8.270 nan 0.000 0.446 543 D N 0.341 120.601 120.400 -0.234 0.000 2.363 543 D HA -0.040 4.605 4.640 0.009 0.000 0.220 543 D C 0.041 176.157 176.300 -0.306 0.000 0.994 543 D CA 0.206 54.054 54.000 -0.253 0.000 0.890 543 D CB 0.239 40.865 40.800 -0.290 0.000 0.906 543 D HN 0.240 nan 8.370 nan 0.000 0.530 544 R N 1.117 121.406 120.500 -0.352 0.000 2.784 544 R HA 0.022 4.367 4.340 0.009 0.000 0.266 544 R C 0.761 176.930 176.300 -0.218 0.000 1.044 544 R CA -0.114 55.785 56.100 -0.335 0.000 1.151 544 R CB 0.396 30.500 30.300 -0.327 0.000 1.037 544 R HN 0.148 nan 8.270 nan 0.000 0.478 545 Q N 2.309 121.963 119.800 -0.245 0.000 2.304 545 Q HA 0.013 4.358 4.340 0.009 0.000 0.301 545 Q C -2.046 173.907 176.000 -0.078 0.000 1.063 545 Q CA -1.025 54.662 55.803 -0.194 0.000 0.947 545 Q CB 0.423 28.980 28.738 -0.302 0.000 1.201 545 Q HN 0.211 nan 8.270 nan 0.000 0.389 546 P HA -0.065 nan 4.420 nan 0.000 0.264 546 P C -1.180 176.095 177.300 -0.041 0.000 1.183 546 P CA 0.586 63.665 63.100 -0.034 0.000 0.763 546 P CB 0.241 31.936 31.700 -0.009 0.000 0.807 547 H N -1.583 117.341 119.070 -0.244 0.000 2.750 547 H HA 0.340 4.903 4.556 0.012 0.000 0.252 547 H C -0.551 174.540 175.328 -0.396 0.000 1.176 547 H CA -0.600 55.277 56.048 -0.284 0.000 0.987 547 H CB -0.774 28.823 29.762 -0.275 0.000 1.810 547 H HN 0.392 nan 8.280 nan 0.000 0.630 548 H N 0.250 119.109 119.070 -0.351 0.000 2.473 548 H HA 0.338 4.900 4.556 0.010 0.000 0.327 548 H C -0.313 174.875 175.328 -0.235 0.000 1.105 548 H CA -0.758 55.091 56.048 -0.331 0.000 1.280 548 H CB 0.736 30.249 29.762 -0.415 0.000 1.450 548 H HN 0.378 nan 8.280 nan 0.000 0.492 549 H N 1.369 120.359 119.070 -0.133 0.000 2.508 549 H HA 0.333 4.894 4.556 0.009 0.000 0.358 549 H C 0.245 175.385 175.328 -0.313 0.000 1.212 549 H CA -0.074 55.903 56.048 -0.118 0.000 1.356 549 H CB 0.633 30.379 29.762 -0.026 0.000 1.525 549 H HN 0.651 nan 8.280 nan 0.000 0.578 550 H N 0.000 119.095 119.070 0.042 0.000 2.539 550 H HA 0.000 4.562 4.556 0.010 0.000 0.296 550 H CA 0.000 56.059 56.048 0.018 0.000 1.023 550 H CB 0.000 29.768 29.762 0.011 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496