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 3dob_1_B DATA FIRST_RESID 395 DATA SEQUENCE ADVAPLSLGI ETAGGVMTNL IDRNTRIPTK ACKTFTTYAD NQPGVSIQVY DATA SEQUENCE EGERAMTRDN HRLGTFELSG IPPAPRGVPQ IEVTFNIDAN GILNVSAEDK DATA SEQUENCE STGKSNRITI QNEKGRLTQS DIDRMVHEAK QFEKEDGEQR ERVXXRNQLE 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 395 A HA 0.000 nan 4.320 nan 0.000 0.244 395 A C 0.000 177.593 177.584 0.016 0.000 1.274 395 A CA 0.000 52.045 52.037 0.013 0.000 0.836 395 A CB 0.000 19.007 19.000 0.011 0.000 0.831 396 D N 0.962 121.372 120.400 0.017 0.000 2.341 396 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 396 D C 0.202 176.516 176.300 0.024 0.000 1.106 396 D CA 0.966 54.978 54.000 0.020 0.000 0.905 396 D CB 2.147 42.959 40.800 0.020 0.000 1.202 396 D HN 0.785 nan 8.370 nan 0.000 0.426 397 V N -2.468 117.462 119.914 0.027 0.000 3.159 397 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 397 V C -0.704 175.414 176.094 0.039 0.000 1.190 397 V CA -1.259 61.060 62.300 0.032 0.000 1.037 397 V CB 1.490 33.331 31.823 0.029 0.000 1.060 397 V HN 0.561 nan 8.190 nan 0.000 0.437 398 A N 3.087 125.935 122.820 0.047 0.000 2.444 398 A HA 0.631 4.951 4.320 -0.000 0.000 0.273 398 A C -1.090 176.526 177.584 0.054 0.000 1.136 398 A CA -0.899 51.173 52.037 0.057 0.000 0.799 398 A CB -0.078 18.965 19.000 0.071 0.000 1.081 398 A HN 0.860 nan 8.150 nan 0.000 0.509 399 P HA 0.008 nan 4.420 nan 0.000 0.222 399 P C 0.049 177.384 177.300 0.058 0.000 1.153 399 P CA 0.956 64.086 63.100 0.051 0.000 0.798 399 P CB 0.224 31.953 31.700 0.048 0.000 0.796 400 L N -1.068 120.198 121.223 0.071 0.000 2.354 400 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 400 L C 0.311 177.231 176.870 0.082 0.000 1.008 400 L CA -1.038 53.849 54.840 0.079 0.000 0.819 400 L CB 2.126 44.243 42.059 0.097 0.000 1.339 400 L HN -0.319 nan 8.230 nan 0.000 0.420 401 S N 2.008 117.753 115.700 0.074 0.000 2.560 401 S HA 0.417 4.887 4.470 -0.000 0.000 0.284 401 S C -0.377 174.279 174.600 0.093 0.000 1.327 401 S CA -0.192 58.047 58.200 0.065 0.000 1.055 401 S CB 0.202 63.428 63.200 0.044 0.000 0.868 401 S HN 0.256 nan 8.310 nan 0.000 0.506 402 L N 2.204 123.477 121.223 0.085 0.000 2.385 402 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 402 L C 0.560 177.419 176.870 -0.019 0.000 0.990 402 L CA -0.288 54.651 54.840 0.166 0.000 0.821 402 L CB 1.979 44.236 42.059 0.330 0.000 1.279 402 L HN 0.848 nan 8.230 nan 0.000 0.412 403 G N 2.543 111.388 108.800 0.075 0.000 2.650 403 G HA2 0.669 4.629 3.960 -0.000 0.000 0.310 403 G HA3 0.669 4.629 3.960 -0.000 0.000 0.310 403 G C -1.637 173.349 174.900 0.144 0.000 1.270 403 G CA -0.548 44.475 45.100 -0.128 0.000 0.810 403 G HN 0.641 nan 8.290 nan 0.000 0.493 404 I N -2.401 118.187 120.570 0.030 0.000 3.002 404 I HA 0.771 4.941 4.170 -0.000 0.000 0.310 404 I C -0.494 175.606 176.117 -0.028 0.000 1.087 404 I CA -1.003 60.325 61.300 0.047 0.000 1.017 404 I CB 2.570 40.490 38.000 -0.134 0.000 1.226 404 I HN 0.561 nan 8.210 nan 0.000 0.443 405 E N 2.716 122.903 120.200 -0.020 0.000 2.290 405 E HA 0.294 4.643 4.350 -0.000 0.000 0.277 405 E C -0.611 175.916 176.600 -0.121 0.000 1.035 405 E CA -0.380 55.949 56.400 -0.119 0.000 0.873 405 E CB 0.912 30.543 29.700 -0.114 0.000 1.029 405 E HN 0.770 nan 8.360 nan 0.000 0.419 406 T N 0.989 115.485 114.554 -0.097 0.000 2.952 406 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 406 T C 0.243 174.871 174.700 -0.120 0.000 1.024 406 T CA -0.615 61.448 62.100 -0.063 0.000 1.029 406 T CB 1.500 70.397 68.868 0.048 0.000 1.094 406 T HN 0.584 nan 8.240 nan 0.000 0.515 407 A N 0.083 122.806 122.820 -0.161 0.000 2.600 407 A HA 0.417 4.737 4.320 -0.000 0.000 0.244 407 A C 1.634 179.048 177.584 -0.283 0.000 1.016 407 A CA 0.536 52.360 52.037 -0.355 0.000 0.778 407 A CB -1.599 17.014 19.000 -0.645 0.000 0.920 407 A HN 2.465 nan 8.150 nan 0.000 0.513 408 G N 1.147 109.779 108.800 -0.280 0.000 2.141 408 G HA2 0.221 4.181 3.960 -0.000 0.000 0.231 408 G HA3 0.221 4.181 3.960 -0.000 0.000 0.231 408 G C 1.576 176.392 174.900 -0.141 0.000 0.984 408 G CA 0.773 45.762 45.100 -0.185 0.000 0.660 408 G HN 2.922 nan 8.290 nan 0.000 0.525 409 G N -2.193 106.515 108.800 -0.153 0.000 2.143 409 G HA2 0.006 3.966 3.960 -0.000 0.000 0.248 409 G HA3 0.006 3.966 3.960 -0.000 0.000 0.248 409 G C 0.406 175.200 174.900 -0.177 0.000 0.991 409 G CA 0.568 45.572 45.100 -0.161 0.000 0.689 409 G HN 1.637 nan 8.290 nan 0.000 0.522 410 V N 1.157 120.982 119.914 -0.148 0.000 2.498 410 V HA 0.553 4.673 4.120 -0.000 0.000 0.279 410 V C 0.937 176.947 176.094 -0.140 0.000 1.048 410 V CA -0.204 62.023 62.300 -0.122 0.000 0.967 410 V CB 1.538 33.315 31.823 -0.076 0.000 0.988 410 V HN 0.472 nan 8.190 nan 0.000 0.473 411 M N 5.305 124.820 119.600 -0.141 0.000 2.227 411 M HA 0.198 4.678 4.480 -0.000 0.000 0.349 411 M C 0.013 176.283 176.300 -0.050 0.000 1.443 411 M CA 0.937 56.165 55.300 -0.119 0.000 1.110 411 M CB 0.235 32.774 32.600 -0.102 0.000 1.773 411 M HN 0.692 nan 8.290 nan 0.000 0.463 412 T N 5.184 119.725 114.554 -0.022 0.000 2.842 412 T HA 0.400 4.750 4.350 -0.000 0.000 0.308 412 T C -0.354 174.347 174.700 0.002 0.000 1.041 412 T CA -0.760 61.358 62.100 0.030 0.000 0.964 412 T CB 0.164 69.119 68.868 0.145 0.000 0.972 412 T HN 0.595 nan 8.240 nan 0.000 0.460 413 N N 2.740 121.424 118.700 -0.026 0.000 2.492 413 N HA 0.178 4.918 4.740 -0.000 0.000 0.260 413 N C 0.600 176.027 175.510 -0.137 0.000 1.215 413 N CA -0.490 52.511 53.050 -0.081 0.000 0.923 413 N CB 0.639 39.097 38.487 -0.049 0.000 1.092 413 N HN 0.366 nan 8.380 nan 0.000 0.448 414 L N 1.293 122.328 121.223 -0.313 0.000 2.467 414 L HA 0.371 4.711 4.340 -0.000 0.000 0.213 414 L C 0.380 177.133 176.870 -0.195 0.000 1.053 414 L CA 0.776 55.408 54.840 -0.348 0.000 0.847 414 L CB 0.090 41.643 42.059 -0.842 0.000 1.075 414 L HN 0.478 nan 8.230 nan 0.000 0.479 415 I N 0.523 120.996 120.570 -0.161 0.000 2.447 415 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 415 I C -0.814 175.299 176.117 -0.006 0.000 1.023 415 I CA -0.780 60.501 61.300 -0.031 0.000 1.083 415 I CB 2.173 40.205 38.000 0.053 0.000 1.245 415 I HN -0.097 nan 8.210 nan 0.000 0.434 416 D N 5.571 125.973 120.400 0.002 0.000 2.382 416 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 416 D C 0.439 176.757 176.300 0.030 0.000 1.120 416 D CA -0.262 53.747 54.000 0.014 0.000 0.890 416 D CB 0.962 41.768 40.800 0.010 0.000 1.201 416 D HN 0.409 nan 8.370 nan 0.000 0.433 417 R N 1.875 122.397 120.500 0.037 0.000 2.478 417 R HA -0.199 4.141 4.340 -0.000 0.000 0.281 417 R C 0.020 176.340 176.300 0.034 0.000 0.939 417 R CA 0.537 56.662 56.100 0.041 0.000 1.120 417 R CB -0.061 30.264 30.300 0.043 0.000 0.885 417 R HN 0.409 nan 8.270 nan 0.000 0.415 418 N N 0.920 119.641 118.700 0.035 0.000 3.002 418 N HA -0.138 4.602 4.740 -0.000 0.000 0.229 418 N C -1.192 174.334 175.510 0.027 0.000 0.927 418 N CA 1.603 54.670 53.050 0.029 0.000 0.980 418 N CB -1.243 37.258 38.487 0.024 0.000 1.077 418 N HN 0.657 nan 8.380 nan 0.000 0.572 419 T N 2.347 116.920 114.554 0.031 0.000 2.779 419 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 419 T C 0.834 175.553 174.700 0.032 0.000 0.938 419 T CA -0.349 61.769 62.100 0.030 0.000 1.119 419 T CB 0.890 69.778 68.868 0.033 0.000 0.891 419 T HN -0.022 nan 8.240 nan 0.000 0.526 420 R N 2.787 123.303 120.500 0.027 0.000 2.638 420 R HA 0.141 4.481 4.340 -0.000 0.000 0.268 420 R C 0.514 176.832 176.300 0.030 0.000 1.006 420 R CA -0.006 56.109 56.100 0.026 0.000 1.088 420 R CB -0.051 30.262 30.300 0.021 0.000 0.950 420 R HN 0.740 nan 8.270 nan 0.000 0.419 421 I N 0.440 121.028 120.570 0.030 0.000 2.562 421 I HA 0.557 4.727 4.170 -0.000 0.000 0.301 421 I C -2.138 173.995 176.117 0.026 0.000 1.003 421 I CA -2.754 58.565 61.300 0.032 0.000 1.127 421 I CB 2.115 40.137 38.000 0.035 0.000 1.304 421 I HN 0.313 nan 8.210 nan 0.000 0.446 422 P HA 0.287 nan 4.420 nan 0.000 0.274 422 P C -0.555 176.767 177.300 0.036 0.000 1.231 422 P CA 0.041 63.159 63.100 0.030 0.000 0.790 422 P CB 1.353 33.068 31.700 0.025 0.000 0.951 423 T N 0.069 114.650 114.554 0.046 0.000 2.840 423 T HA 0.492 4.842 4.350 -0.000 0.000 0.317 423 T C -1.688 173.053 174.700 0.069 0.000 1.401 423 T CA -0.694 61.438 62.100 0.052 0.000 1.028 423 T CB 1.484 70.385 68.868 0.054 0.000 1.317 423 T HN 0.508 nan 8.240 nan 0.000 0.495 424 K N 1.302 121.744 120.400 0.069 0.000 2.501 424 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 424 K C -1.739 174.911 176.600 0.083 0.000 0.934 424 K CA -0.654 55.685 56.287 0.087 0.000 0.797 424 K CB 1.806 34.346 32.500 0.068 0.000 1.270 424 K HN 0.758 nan 8.250 nan 0.000 0.431 425 A N 1.939 124.825 122.820 0.111 0.000 2.556 425 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 425 A C -1.728 175.923 177.584 0.111 0.000 1.091 425 A CA -0.711 51.373 52.037 0.079 0.000 0.704 425 A CB 1.721 20.744 19.000 0.038 0.000 1.300 425 A HN 0.787 nan 8.150 nan 0.000 0.406 426 C N 0.846 120.194 119.300 0.080 0.000 2.985 426 C HA 0.805 5.265 4.460 -0.000 0.000 0.332 426 C C -1.129 173.895 174.990 0.058 0.000 1.164 426 C CA -0.511 58.572 59.018 0.109 0.000 1.347 426 C CB 0.932 28.732 27.740 0.100 0.000 1.764 426 C HN 0.934 nan 8.230 nan 0.000 0.489 427 K N 2.545 122.997 120.400 0.087 0.000 2.477 427 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 427 K C -0.913 175.635 176.600 -0.088 0.000 0.952 427 K CA -0.422 55.815 56.287 -0.083 0.000 0.826 427 K CB 2.391 34.723 32.500 -0.280 0.000 1.331 427 K HN 0.673 nan 8.250 nan 0.000 0.437 428 T N 2.326 116.749 114.554 -0.219 0.000 2.771 428 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 428 T C -0.584 173.923 174.700 -0.321 0.000 0.954 428 T CA -0.238 61.788 62.100 -0.123 0.000 1.045 428 T CB 0.023 68.853 68.868 -0.063 0.000 0.917 428 T HN 0.203 nan 8.240 nan 0.000 0.484 429 F N 0.854 120.820 119.950 0.026 0.000 2.572 429 F HA 0.779 5.306 4.527 0.000 0.000 0.342 429 F C 0.936 176.752 175.800 0.027 0.000 1.064 429 F CA -0.768 57.246 58.000 0.023 0.000 1.008 429 F CB 2.100 41.113 39.000 0.021 0.000 1.303 429 F HN 0.454 nan 8.300 nan 0.000 0.492 430 T N -1.129 113.566 114.554 0.236 0.000 2.754 430 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 430 T C -1.054 173.730 174.700 0.140 0.000 1.205 430 T CA -0.610 61.575 62.100 0.141 0.000 1.009 430 T CB 1.130 70.050 68.868 0.087 0.000 1.368 430 T HN 0.763 nan 8.240 nan 0.000 0.509 431 T N 0.587 115.203 114.554 0.103 0.000 2.910 431 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 431 T C 0.546 175.328 174.700 0.138 0.000 1.015 431 T CA -0.390 61.773 62.100 0.106 0.000 1.094 431 T CB 0.758 69.666 68.868 0.066 0.000 0.968 431 T HN 0.599 nan 8.240 nan 0.000 0.521 432 Y N 2.071 122.385 120.300 0.023 0.000 2.365 432 Y HA 0.490 5.039 4.550 -0.000 0.000 0.293 432 Y C 0.843 176.750 175.900 0.011 0.000 1.119 432 Y CA 0.263 58.373 58.100 0.017 0.000 1.203 432 Y CB -0.287 38.180 38.460 0.012 0.000 1.026 432 Y HN 0.966 nan 8.280 nan 0.000 0.549 433 A N 0.057 122.827 122.820 -0.084 0.000 2.374 433 A HA 0.423 4.743 4.320 -0.000 0.000 0.317 433 A C -1.091 176.448 177.584 -0.075 0.000 1.094 433 A CA -0.808 51.135 52.037 -0.158 0.000 0.765 433 A CB 0.426 19.385 19.000 -0.068 0.000 1.268 433 A HN 0.181 nan 8.150 nan 0.000 0.438 434 D N 2.129 122.478 120.400 -0.084 0.000 2.533 434 D HA 0.031 4.671 4.640 -0.000 0.000 0.236 434 D C 0.232 176.518 176.300 -0.023 0.000 1.137 434 D CA 1.193 55.164 54.000 -0.047 0.000 0.867 434 D CB 0.187 40.959 40.800 -0.047 0.000 1.170 434 D HN 0.530 nan 8.370 nan 0.000 0.474 435 N N 0.969 119.662 118.700 -0.011 0.000 2.713 435 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 435 N C 0.044 175.558 175.510 0.007 0.000 1.117 435 N CA 0.571 53.620 53.050 -0.001 0.000 0.770 435 N CB -1.130 37.355 38.487 -0.003 0.000 1.137 435 N HN 0.656 nan 8.380 nan 0.000 0.566 436 Q N 1.214 121.020 119.800 0.012 0.000 2.262 436 Q HA -0.002 4.338 4.340 -0.000 0.000 0.298 436 Q C -1.210 174.805 176.000 0.025 0.000 1.083 436 Q CA -0.778 55.039 55.803 0.024 0.000 0.962 436 Q CB 0.779 29.541 28.738 0.040 0.000 1.104 436 Q HN 0.153 nan 8.270 nan 0.000 0.376 437 P HA 0.128 nan 4.420 nan 0.000 0.240 437 P C -0.118 177.196 177.300 0.024 0.000 1.190 437 P CA 0.467 63.580 63.100 0.021 0.000 0.781 437 P CB 0.583 32.294 31.700 0.018 0.000 0.931 438 G N -0.840 107.975 108.800 0.025 0.000 2.623 438 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 438 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 438 G C -1.676 173.234 174.900 0.017 0.000 1.437 438 G CA -0.419 44.695 45.100 0.023 0.000 0.798 438 G HN 0.001 nan 8.290 nan 0.000 0.488 439 V N -2.501 117.413 119.914 -0.000 0.000 2.962 439 V HA 0.894 5.014 4.120 -0.000 0.000 0.313 439 V C -0.184 175.862 176.094 -0.081 0.000 1.099 439 V CA -1.001 61.282 62.300 -0.029 0.000 0.971 439 V CB 1.692 33.497 31.823 -0.030 0.000 1.028 439 V HN 0.862 nan 8.190 nan 0.000 0.430 440 S N 3.327 118.962 115.700 -0.108 0.000 2.438 440 S HA 0.643 5.113 4.470 -0.000 0.000 0.316 440 S C -0.400 174.046 174.600 -0.258 0.000 1.084 440 S CA -0.580 57.526 58.200 -0.156 0.000 1.107 440 S CB 0.257 63.400 63.200 -0.096 0.000 0.981 440 S HN 0.586 nan 8.310 nan 0.000 0.466 441 I N 5.258 125.549 120.570 -0.465 0.000 2.294 441 I HA 0.252 4.422 4.170 -0.000 0.000 0.295 441 I C 0.329 176.200 176.117 -0.411 0.000 1.098 441 I CA 0.057 60.996 61.300 -0.602 0.000 1.277 441 I CB 0.333 37.587 38.000 -1.243 0.000 1.434 441 I HN 0.613 nan 8.210 nan 0.000 0.498 442 Q N 5.314 125.001 119.800 -0.188 0.000 2.400 442 Q HA 0.433 4.772 4.340 -0.000 0.000 0.255 442 Q C -0.696 175.340 176.000 0.060 0.000 1.008 442 Q CA -0.577 55.194 55.803 -0.052 0.000 0.841 442 Q CB 2.594 31.401 28.738 0.115 0.000 1.220 442 Q HN 0.381 nan 8.270 nan 0.000 0.474 443 V N 3.984 123.859 119.914 -0.064 0.000 2.432 443 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 443 V C -0.663 175.368 176.094 -0.106 0.000 1.046 443 V CA -0.202 62.115 62.300 0.029 0.000 0.945 443 V CB -0.225 31.558 31.823 -0.066 0.000 0.992 443 V HN 0.595 nan 8.190 nan 0.000 0.471 444 Y N 2.194 122.527 120.300 0.056 0.000 2.602 444 Y HA 0.617 5.167 4.550 -0.000 0.000 0.342 444 Y C 0.146 176.079 175.900 0.056 0.000 1.029 444 Y CA -0.967 57.139 58.100 0.011 0.000 1.080 444 Y CB 2.037 40.498 38.460 0.002 0.000 1.284 444 Y HN 0.564 nan 8.280 nan 0.000 0.485 445 E N 0.690 121.022 120.200 0.219 0.000 2.256 445 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 445 E C -0.766 175.950 176.600 0.193 0.000 0.877 445 E CA -0.455 56.052 56.400 0.179 0.000 0.757 445 E CB 1.850 31.637 29.700 0.146 0.000 1.183 445 E HN 0.893 nan 8.360 nan 0.000 0.418 446 G N 2.558 111.445 108.800 0.145 0.000 2.351 446 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.353 446 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.353 446 G C -0.401 174.548 174.900 0.081 0.000 1.358 446 G CA -0.614 44.556 45.100 0.118 0.000 0.995 446 G HN 0.450 nan 8.290 nan 0.000 0.611 447 E N -0.231 120.009 120.200 0.067 0.000 2.526 447 E HA 0.138 4.488 4.350 -0.000 0.000 0.208 447 E C 0.868 177.492 176.600 0.041 0.000 0.997 447 E CA -0.093 56.339 56.400 0.053 0.000 0.961 447 E CB 0.602 30.339 29.700 0.061 0.000 1.030 447 E HN 0.372 nan 8.360 nan 0.000 0.483 448 R N 0.485 121.003 120.500 0.030 0.000 2.500 448 R HA 0.435 4.775 4.340 -0.000 0.000 0.275 448 R C 1.097 177.385 176.300 -0.020 0.000 1.051 448 R CA 0.094 56.199 56.100 0.008 0.000 1.088 448 R CB 0.675 30.966 30.300 -0.015 0.000 1.063 448 R HN 0.012 nan 8.270 nan 0.000 0.511 449 A N 2.439 125.245 122.820 -0.024 0.000 1.969 449 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 449 A C 0.648 178.189 177.584 -0.073 0.000 1.169 449 A CA 1.129 53.144 52.037 -0.036 0.000 0.635 449 A CB 0.020 19.007 19.000 -0.022 0.000 0.810 449 A HN 0.422 nan 8.150 nan 0.000 0.445 450 M N -0.014 119.530 119.600 -0.095 0.000 2.336 450 M HA 0.212 4.692 4.480 -0.000 0.000 0.342 450 M C 1.382 177.563 176.300 -0.198 0.000 1.128 450 M CA 0.183 55.400 55.300 -0.139 0.000 1.016 450 M CB 0.730 33.258 32.600 -0.119 0.000 1.665 450 M HN 0.405 nan 8.290 nan 0.000 0.445 451 T N -0.187 114.169 114.554 -0.330 0.000 2.929 451 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 451 T C 1.436 175.902 174.700 -0.390 0.000 1.085 451 T CA 1.155 62.883 62.100 -0.620 0.000 1.125 451 T CB -0.339 67.772 68.868 -1.263 0.000 0.874 451 T HN 0.806 nan 8.240 nan 0.000 0.494 452 R N 1.375 121.756 120.500 -0.198 0.000 2.189 452 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 452 R C 1.022 177.304 176.300 -0.031 0.000 1.092 452 R CA 1.539 57.602 56.100 -0.063 0.000 0.989 452 R CB -0.413 29.848 30.300 -0.066 0.000 0.876 452 R HN 0.331 nan 8.270 nan 0.000 0.457 453 D N 0.096 120.456 120.400 -0.067 0.000 2.340 453 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 453 D C -0.294 176.012 176.300 0.010 0.000 1.081 453 D CA 0.097 54.064 54.000 -0.055 0.000 0.842 453 D CB 0.139 40.870 40.800 -0.116 0.000 0.934 453 D HN 0.208 nan 8.370 nan 0.000 0.511 454 N N -0.105 118.632 118.700 0.060 0.000 2.741 454 N HA 0.118 4.858 4.740 -0.000 0.000 0.310 454 N C -0.500 175.212 175.510 0.337 0.000 1.295 454 N CA -0.449 52.708 53.050 0.179 0.000 0.893 454 N CB 1.209 39.800 38.487 0.173 0.000 1.247 454 N HN 0.077 nan 8.380 nan 0.000 0.596 455 H N 0.367 119.572 119.070 0.225 0.000 2.504 455 H HA 0.292 4.848 4.556 -0.000 0.000 0.322 455 H C -0.496 174.837 175.328 0.009 0.000 1.055 455 H CA -0.577 55.541 56.048 0.117 0.000 1.231 455 H CB 1.251 31.049 29.762 0.060 0.000 1.417 455 H HN 0.350 nan 8.280 nan 0.000 0.472 456 R N 4.643 124.881 120.500 -0.437 0.000 2.390 456 R HA 0.153 4.493 4.340 -0.000 0.000 0.291 456 R C 0.289 176.150 176.300 -0.732 0.000 1.070 456 R CA -0.202 55.356 56.100 -0.904 0.000 1.014 456 R CB 0.694 30.453 30.300 -0.901 0.000 1.007 456 R HN 0.741 nan 8.270 nan 0.000 0.466 457 L N 2.476 123.355 121.223 -0.572 0.000 2.575 457 L HA 0.427 4.767 4.340 -0.000 0.000 0.228 457 L C 0.869 177.594 176.870 -0.243 0.000 1.075 457 L CA 0.319 54.933 54.840 -0.377 0.000 0.867 457 L CB 0.873 42.776 42.059 -0.261 0.000 1.097 457 L HN 0.890 nan 8.230 nan 0.000 0.485 458 G N -1.150 107.501 108.800 -0.248 0.000 2.338 458 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 458 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 458 G C -1.438 173.388 174.900 -0.124 0.000 1.461 458 G CA -0.420 44.595 45.100 -0.142 0.000 0.817 458 G HN -0.269 nan 8.290 nan 0.000 0.556 459 T N 0.161 114.689 114.554 -0.045 0.000 2.933 459 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 459 T C -1.152 173.604 174.700 0.094 0.000 1.092 459 T CA -0.350 61.721 62.100 -0.048 0.000 1.008 459 T CB 1.438 70.266 68.868 -0.066 0.000 1.102 459 T HN 1.307 nan 8.240 nan 0.000 0.469 460 F N -0.314 119.598 119.950 -0.064 0.000 2.645 460 F HA 0.843 5.370 4.527 -0.000 0.000 0.310 460 F C -0.892 174.887 175.800 -0.035 0.000 1.102 460 F CA -1.187 56.783 58.000 -0.050 0.000 0.952 460 F CB 1.273 40.241 39.000 -0.055 0.000 1.326 460 F HN 0.215 nan 8.300 nan 0.000 0.456 461 E N 2.134 122.426 120.200 0.153 0.000 2.222 461 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 461 E C -1.577 175.113 176.600 0.150 0.000 0.982 461 E CA -0.820 55.609 56.400 0.049 0.000 0.842 461 E CB 2.666 32.394 29.700 0.045 0.000 1.144 461 E HN 0.763 nan 8.360 nan 0.000 0.397 462 L N 1.539 122.801 121.223 0.064 0.000 2.372 462 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 462 L C -0.356 176.548 176.870 0.056 0.000 0.988 462 L CA -0.034 54.866 54.840 0.100 0.000 0.833 462 L CB 1.314 43.440 42.059 0.111 0.000 1.236 462 L HN 0.692 nan 8.230 nan 0.000 0.410 463 S N 2.174 117.907 115.700 0.056 0.000 2.855 463 S HA 0.859 5.329 4.470 -0.000 0.000 0.308 463 S C 0.758 175.381 174.600 0.037 0.000 1.077 463 S CA -0.171 58.052 58.200 0.039 0.000 0.896 463 S CB 1.168 64.388 63.200 0.033 0.000 1.339 463 S HN 1.631 nan 8.310 nan 0.000 0.602 464 G N 0.095 108.913 108.800 0.029 0.000 2.155 464 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.257 464 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.257 464 G C -0.021 174.895 174.900 0.027 0.000 0.983 464 G CA 0.291 45.407 45.100 0.026 0.000 0.676 464 G HN 0.836 nan 8.290 nan 0.000 0.528 465 I N 1.826 122.413 120.570 0.029 0.000 2.587 465 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 465 I C -1.428 174.703 176.117 0.023 0.000 1.134 465 I CA -1.655 59.662 61.300 0.029 0.000 1.410 465 I CB 0.548 38.568 38.000 0.033 0.000 1.392 465 I HN -0.069 nan 8.210 nan 0.000 0.545 466 P HA 0.115 nan 4.420 nan 0.000 0.269 466 P C -2.402 174.906 177.300 0.014 0.000 1.215 466 P CA -0.852 62.257 63.100 0.016 0.000 0.780 466 P CB -0.197 31.512 31.700 0.015 0.000 0.898 467 P HA 0.254 nan 4.420 nan 0.000 0.262 467 P C -0.899 176.405 177.300 0.006 0.000 1.182 467 P CA 0.785 63.889 63.100 0.007 0.000 0.761 467 P CB 0.200 31.903 31.700 0.005 0.000 0.795 468 A N 4.271 127.093 122.820 0.004 0.000 2.608 468 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 468 A C -3.040 174.542 177.584 -0.004 0.000 1.066 468 A CA -1.478 50.560 52.037 0.002 0.000 0.676 468 A CB 0.560 19.565 19.000 0.008 0.000 1.277 468 A HN 0.236 nan 8.150 nan 0.000 0.413 469 P HA 0.259 nan 4.420 nan 0.000 0.269 469 P C -0.393 176.897 177.300 -0.017 0.000 1.209 469 P CA -0.237 62.853 63.100 -0.016 0.000 0.776 469 P CB 0.350 32.041 31.700 -0.016 0.000 0.876 470 R N 1.781 122.260 120.500 -0.035 0.000 2.638 470 R HA 0.183 4.523 4.340 -0.000 0.000 0.268 470 R C 0.851 177.142 176.300 -0.015 0.000 1.006 470 R CA 0.510 56.588 56.100 -0.037 0.000 1.088 470 R CB -1.236 29.005 30.300 -0.097 0.000 0.950 470 R HN 0.779 nan 8.270 nan 0.000 0.419 471 G N 1.332 110.139 108.800 0.012 0.000 2.162 471 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 471 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 471 G C 0.474 175.385 174.900 0.018 0.000 0.976 471 G CA 0.201 45.315 45.100 0.023 0.000 0.655 471 G HN 0.470 nan 8.290 nan 0.000 0.533 472 V N 0.810 120.733 119.914 0.015 0.000 2.500 472 V HA 0.109 4.229 4.120 -0.000 0.000 0.243 472 V C -0.515 175.592 176.094 0.023 0.000 1.039 472 V CA 1.510 63.818 62.300 0.014 0.000 1.053 472 V CB -0.609 31.219 31.823 0.008 0.000 0.695 472 V HN 0.338 nan 8.190 nan 0.000 0.463 473 P HA 0.129 nan 4.420 nan 0.000 0.269 473 P C -0.712 176.618 177.300 0.050 0.000 1.209 473 P CA 0.421 63.545 63.100 0.040 0.000 0.776 473 P CB 0.176 31.903 31.700 0.046 0.000 0.876 474 Q N 2.057 121.888 119.800 0.051 0.000 2.381 474 Q HA 0.415 4.755 4.340 -0.000 0.000 0.263 474 Q C -0.773 175.277 176.000 0.082 0.000 1.030 474 Q CA -0.538 55.300 55.803 0.058 0.000 0.772 474 Q CB 1.184 29.945 28.738 0.039 0.000 1.232 474 Q HN 0.317 nan 8.270 nan 0.000 0.476 475 I N 2.400 123.043 120.570 0.121 0.000 2.330 475 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 475 I C 0.268 176.507 176.117 0.204 0.000 1.025 475 I CA -0.453 60.937 61.300 0.150 0.000 1.197 475 I CB 0.976 39.070 38.000 0.157 0.000 1.358 475 I HN 0.526 nan 8.210 nan 0.000 0.467 476 E N 4.908 125.207 120.200 0.165 0.000 2.229 476 E HA 0.391 4.741 4.350 -0.000 0.000 0.283 476 E C -0.846 175.893 176.600 0.231 0.000 1.030 476 E CA -0.353 56.156 56.400 0.181 0.000 0.836 476 E CB 1.964 31.736 29.700 0.120 0.000 1.068 476 E HN 0.285 nan 8.360 nan 0.000 0.401 477 V N 3.723 123.830 119.914 0.322 0.000 2.409 477 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 477 V C -0.123 176.181 176.094 0.350 0.000 1.020 477 V CA -0.599 61.905 62.300 0.340 0.000 0.848 477 V CB 1.857 33.877 31.823 0.328 0.000 0.990 477 V HN 0.658 nan 8.190 nan 0.000 0.430 478 T N 5.690 120.437 114.554 0.322 0.000 2.779 478 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 478 T C -0.765 174.176 174.700 0.402 0.000 0.987 478 T CA -0.179 62.104 62.100 0.304 0.000 0.966 478 T CB 0.714 69.686 68.868 0.173 0.000 0.933 478 T HN 0.259 nan 8.240 nan 0.000 0.442 479 F N 3.042 123.043 119.950 0.084 0.000 2.427 479 F HA 0.503 5.030 4.527 -0.000 0.000 0.346 479 F C 0.558 176.387 175.800 0.049 0.000 1.120 479 F CA -1.499 56.541 58.000 0.067 0.000 1.033 479 F CB 1.255 40.296 39.000 0.068 0.000 1.126 479 F HN 0.463 nan 8.300 nan 0.000 0.462 480 N N 3.929 122.709 118.700 0.135 0.000 2.399 480 N HA 0.598 5.338 4.740 -0.000 0.000 0.284 480 N C -1.566 173.979 175.510 0.058 0.000 1.025 480 N CA -0.345 52.758 53.050 0.089 0.000 0.885 480 N CB 1.054 39.571 38.487 0.049 0.000 1.339 480 N HN 0.451 nan 8.380 nan 0.000 0.487 481 I N 2.260 122.872 120.570 0.070 0.000 2.378 481 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 481 I C -0.114 176.024 176.117 0.035 0.000 0.992 481 I CA -1.050 60.280 61.300 0.049 0.000 1.154 481 I CB 1.381 39.421 38.000 0.067 0.000 1.315 481 I HN 0.627 nan 8.210 nan 0.000 0.448 482 D N 5.333 125.745 120.400 0.021 0.000 2.447 482 D HA 0.248 4.888 4.640 -0.000 0.000 0.265 482 D C 1.091 177.402 176.300 0.018 0.000 1.250 482 D CA -0.525 53.484 54.000 0.016 0.000 1.046 482 D CB 0.862 41.666 40.800 0.007 0.000 1.095 482 D HN 0.508 nan 8.370 nan 0.000 0.555 483 A N -0.250 122.578 122.820 0.014 0.000 2.067 483 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 483 A C 1.477 179.069 177.584 0.013 0.000 1.158 483 A CA 0.892 52.938 52.037 0.014 0.000 0.661 483 A CB -0.703 18.304 19.000 0.012 0.000 0.801 483 A HN 0.551 nan 8.150 nan 0.000 0.452 484 N N -0.717 117.989 118.700 0.010 0.000 2.398 484 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 484 N C 1.141 176.658 175.510 0.012 0.000 1.122 484 N CA 0.978 54.033 53.050 0.009 0.000 0.866 484 N CB 0.376 38.866 38.487 0.005 0.000 0.970 484 N HN 0.624 nan 8.380 nan 0.000 0.462 485 G N 0.988 109.797 108.800 0.016 0.000 2.159 485 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 485 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 485 G C 0.079 174.987 174.900 0.015 0.000 0.977 485 G CA -0.285 44.828 45.100 0.021 0.000 0.652 485 G HN 0.329 nan 8.290 nan 0.000 0.531 486 I N 0.814 121.387 120.570 0.005 0.000 2.496 486 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 486 I C 0.481 176.590 176.117 -0.013 0.000 1.080 486 I CA -0.620 60.676 61.300 -0.008 0.000 1.404 486 I CB 1.094 39.085 38.000 -0.014 0.000 1.403 486 I HN 0.132 nan 8.210 nan 0.000 0.539 487 L N 8.573 129.777 121.223 -0.032 0.000 2.272 487 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 487 L C -0.569 176.237 176.870 -0.106 0.000 1.032 487 L CA 0.021 54.825 54.840 -0.059 0.000 0.810 487 L CB 0.680 42.696 42.059 -0.071 0.000 1.205 487 L HN 0.487 nan 8.230 nan 0.000 0.422 488 N N 4.375 123.009 118.700 -0.109 0.000 2.392 488 N HA 0.427 5.167 4.740 -0.000 0.000 0.283 488 N C -1.383 174.009 175.510 -0.198 0.000 1.003 488 N CA -0.357 52.610 53.050 -0.138 0.000 0.892 488 N CB 2.412 40.845 38.487 -0.089 0.000 1.193 488 N HN 0.361 nan 8.380 nan 0.000 0.487 489 V N 1.752 121.514 119.914 -0.254 0.000 2.417 489 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 489 V C 0.008 176.066 176.094 -0.060 0.000 1.024 489 V CA -0.457 61.689 62.300 -0.256 0.000 0.861 489 V CB 1.515 33.074 31.823 -0.439 0.000 0.985 489 V HN 0.565 nan 8.190 nan 0.000 0.436 490 S N 3.014 118.753 115.700 0.064 0.000 2.513 490 S HA 0.893 5.363 4.470 -0.000 0.000 0.299 490 S C -0.231 174.526 174.600 0.261 0.000 1.087 490 S CA -0.533 57.717 58.200 0.084 0.000 1.012 490 S CB 1.958 65.179 63.200 0.035 0.000 1.044 490 S HN 1.068 nan 8.310 nan 0.000 0.485 491 A N 2.311 125.314 122.820 0.306 0.000 2.386 491 A HA 0.820 5.140 4.320 -0.000 0.000 0.311 491 A C -0.831 176.861 177.584 0.180 0.000 1.068 491 A CA -0.842 51.363 52.037 0.279 0.000 0.743 491 A CB 1.077 20.284 19.000 0.345 0.000 1.258 491 A HN 0.870 nan 8.150 nan 0.000 0.429 492 E N 1.489 121.774 120.200 0.142 0.000 2.308 492 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 492 E C -1.603 175.053 176.600 0.094 0.000 0.890 492 E CA -0.831 55.630 56.400 0.102 0.000 0.754 492 E CB 1.790 31.534 29.700 0.074 0.000 1.207 492 E HN 0.359 nan 8.360 nan 0.000 0.426 493 D N 2.626 123.072 120.400 0.078 0.000 2.339 493 D HA 0.054 4.694 4.640 -0.000 0.000 0.256 493 D C 0.351 176.684 176.300 0.055 0.000 1.214 493 D CA 0.006 54.046 54.000 0.067 0.000 0.877 493 D CB 1.186 42.020 40.800 0.056 0.000 1.111 493 D HN 0.516 nan 8.370 nan 0.000 0.478 494 K N 1.797 122.229 120.400 0.053 0.000 2.280 494 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 494 K C 1.646 178.267 176.600 0.033 0.000 1.047 494 K CA 0.663 56.975 56.287 0.043 0.000 0.942 494 K CB 0.196 32.719 32.500 0.040 0.000 0.739 494 K HN 0.236 nan 8.250 nan 0.000 0.457 495 S N -0.082 115.638 115.700 0.033 0.000 2.412 495 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 495 S C 1.946 176.561 174.600 0.024 0.000 1.048 495 S CA 1.366 59.582 58.200 0.026 0.000 0.954 495 S CB 0.005 63.219 63.200 0.025 0.000 0.840 495 S HN 0.453 nan 8.310 nan 0.000 0.503 496 T N -2.263 112.308 114.554 0.027 0.000 3.065 496 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 496 T C 1.594 176.309 174.700 0.025 0.000 1.099 496 T CA 1.049 63.164 62.100 0.025 0.000 1.063 496 T CB -0.167 68.717 68.868 0.027 0.000 0.948 496 T HN 0.869 nan 8.240 nan 0.000 0.506 497 G N 1.727 110.545 108.800 0.030 0.000 2.175 497 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.265 497 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.265 497 G C 0.061 174.980 174.900 0.032 0.000 0.979 497 G CA 0.459 45.577 45.100 0.029 0.000 0.663 497 G HN 0.676 nan 8.290 nan 0.000 0.533 498 K N 0.856 121.277 120.400 0.036 0.000 2.451 498 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 498 K C 0.174 176.805 176.600 0.051 0.000 1.020 498 K CA 0.585 56.895 56.287 0.039 0.000 1.008 498 K CB 0.513 33.038 32.500 0.041 0.000 0.917 498 K HN 0.205 nan 8.250 nan 0.000 0.478 499 S N 2.134 117.859 115.700 0.041 0.000 2.548 499 S HA 0.492 4.961 4.470 -0.000 0.000 0.286 499 S C -1.067 173.543 174.600 0.017 0.000 1.098 499 S CA -0.964 57.259 58.200 0.038 0.000 0.930 499 S CB 1.631 64.839 63.200 0.014 0.000 1.070 499 S HN 0.604 nan 8.310 nan 0.000 0.480 500 N N 0.990 119.690 118.700 0.001 0.000 2.591 500 N HA 0.530 5.270 4.740 -0.000 0.000 0.263 500 N C -1.531 173.695 175.510 -0.474 0.000 1.308 500 N CA -0.655 52.292 53.050 -0.173 0.000 0.837 500 N CB 2.061 40.535 38.487 -0.022 0.000 1.548 500 N HN 0.715 nan 8.380 nan 0.000 0.493 501 R N 1.438 121.480 120.500 -0.763 0.000 2.643 501 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 501 R C -1.177 174.633 176.300 -0.815 0.000 1.037 501 R CA -0.628 55.022 56.100 -0.750 0.000 0.894 501 R CB 1.153 31.251 30.300 -0.338 0.000 1.238 501 R HN 0.633 nan 8.270 nan 0.000 0.459 502 I N -0.554 119.622 120.570 -0.656 0.000 2.689 502 I HA 0.559 4.729 4.170 -0.000 0.000 0.299 502 I C -0.777 175.218 176.117 -0.203 0.000 1.059 502 I CA -0.870 60.238 61.300 -0.320 0.000 1.055 502 I CB 2.588 40.502 38.000 -0.144 0.000 1.243 502 I HN 0.368 nan 8.210 nan 0.000 0.425 503 T N 5.890 120.356 114.554 -0.146 0.000 2.767 503 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 503 T C -0.174 174.470 174.700 -0.093 0.000 0.973 503 T CA -0.137 61.895 62.100 -0.113 0.000 0.996 503 T CB 0.894 69.708 68.868 -0.090 0.000 0.927 503 T HN 0.366 nan 8.240 nan 0.000 0.456 504 I N 3.500 124.014 120.570 -0.093 0.000 2.339 504 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 504 I C 0.433 176.521 176.117 -0.050 0.000 0.994 504 I CA -0.892 60.364 61.300 -0.074 0.000 1.191 504 I CB 1.324 39.270 38.000 -0.090 0.000 1.343 504 I HN 0.317 nan 8.210 nan 0.000 0.458 505 Q N 4.643 124.422 119.800 -0.036 0.000 2.299 505 Q HA 0.169 4.509 4.340 -0.000 0.000 0.246 505 Q C -0.247 175.748 176.000 -0.008 0.000 0.935 505 Q CA -0.129 55.661 55.803 -0.021 0.000 0.887 505 Q CB 1.177 29.904 28.738 -0.018 0.000 1.223 505 Q HN 0.534 nan 8.270 nan 0.000 0.439 506 N N 1.953 120.652 118.700 -0.002 0.000 2.402 506 N HA 0.015 4.755 4.740 -0.000 0.000 0.252 506 N C -0.883 174.632 175.510 0.008 0.000 1.118 506 N CA 0.068 53.123 53.050 0.008 0.000 0.945 506 N CB 0.460 38.952 38.487 0.010 0.000 1.147 506 N HN 0.342 nan 8.380 nan 0.000 0.495 507 E N 2.650 122.858 120.200 0.014 0.000 2.698 507 E HA 0.115 4.465 4.350 -0.000 0.000 0.242 507 E C -0.674 175.935 176.600 0.015 0.000 1.243 507 E CA -0.412 55.995 56.400 0.012 0.000 1.483 507 E CB 0.478 30.186 29.700 0.014 0.000 1.495 507 E HN 0.336 nan 8.360 nan 0.000 0.440 508 K N 0.727 121.136 120.400 0.015 0.000 2.476 508 K HA -0.074 4.246 4.320 -0.000 0.000 0.273 508 K C 0.984 177.591 176.600 0.012 0.000 1.056 508 K CA 1.330 57.626 56.287 0.015 0.000 1.150 508 K CB 0.204 32.712 32.500 0.013 0.000 0.838 508 K HN 0.702 nan 8.250 nan 0.000 0.486 509 G N 2.671 111.479 108.800 0.012 0.000 2.352 509 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.204 509 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.204 509 G C 0.895 175.799 174.900 0.006 0.000 1.004 509 G CA 0.219 45.324 45.100 0.008 0.000 0.648 509 G HN 0.569 nan 8.290 nan 0.000 0.491 510 R N 0.719 121.225 120.500 0.011 0.000 2.062 510 R HA 0.318 4.658 4.340 -0.000 0.000 0.231 510 R C 0.917 177.214 176.300 -0.004 0.000 1.136 510 R CA 1.551 57.656 56.100 0.009 0.000 0.948 510 R CB -0.581 29.736 30.300 0.028 0.000 0.845 510 R HN 0.504 nan 8.270 nan 0.000 0.430 511 L N 2.063 123.291 121.223 0.008 0.000 2.294 511 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 511 L C -0.398 176.478 176.870 0.010 0.000 1.015 511 L CA -0.346 54.494 54.840 -0.000 0.000 0.831 511 L CB 1.616 43.687 42.059 0.019 0.000 1.217 511 L HN 0.429 nan 8.230 nan 0.000 0.420 512 T N -0.200 114.356 114.554 0.004 0.000 2.816 512 T HA 0.133 4.483 4.350 -0.000 0.000 0.282 512 T C 0.779 175.488 174.700 0.015 0.000 0.993 512 T CA -0.401 61.705 62.100 0.009 0.000 0.994 512 T CB 1.320 70.192 68.868 0.006 0.000 1.025 512 T HN 0.570 nan 8.240 nan 0.000 0.529 513 Q N 0.673 120.483 119.800 0.017 0.000 2.170 513 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 513 Q C 2.257 178.270 176.000 0.022 0.000 0.976 513 Q CA 2.199 58.014 55.803 0.020 0.000 0.858 513 Q CB -0.836 27.912 28.738 0.018 0.000 0.907 513 Q HN 0.826 nan 8.270 nan 0.000 0.433 514 S N 0.516 116.227 115.700 0.019 0.000 2.371 514 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 514 S C 1.366 175.982 174.600 0.026 0.000 1.029 514 S CA 0.994 59.207 58.200 0.022 0.000 0.978 514 S CB -0.395 62.816 63.200 0.017 0.000 0.833 514 S HN 0.439 nan 8.310 nan 0.000 0.466 515 D N 1.929 122.339 120.400 0.017 0.000 2.106 515 D HA -0.096 4.544 4.640 -0.000 0.000 0.191 515 D C 1.882 178.199 176.300 0.028 0.000 0.997 515 D CA 1.116 55.124 54.000 0.013 0.000 0.834 515 D CB -0.428 40.369 40.800 -0.006 0.000 0.956 515 D HN 0.365 nan 8.370 nan 0.000 0.448 516 I N 1.139 121.728 120.570 0.033 0.000 2.226 516 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 516 I C 1.936 178.086 176.117 0.054 0.000 1.100 516 I CA 1.047 62.374 61.300 0.044 0.000 1.374 516 I CB -0.105 37.920 38.000 0.042 0.000 1.057 516 I HN -0.153 nan 8.210 nan 0.000 0.413 517 D N 0.379 120.809 120.400 0.051 0.000 2.123 517 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 517 D C 2.229 178.588 176.300 0.098 0.000 0.992 517 D CA 1.013 55.049 54.000 0.060 0.000 0.833 517 D CB -0.285 40.541 40.800 0.044 0.000 0.954 517 D HN 0.199 nan 8.370 nan 0.000 0.455 518 R N -0.014 120.540 120.500 0.090 0.000 2.073 518 R HA -0.056 4.283 4.340 -0.000 0.000 0.234 518 R C 2.309 178.666 176.300 0.095 0.000 1.134 518 R CA 0.967 57.130 56.100 0.105 0.000 0.952 518 R CB -0.158 30.180 30.300 0.065 0.000 0.850 518 R HN 0.193 nan 8.270 nan 0.000 0.433 519 M N -0.043 119.603 119.600 0.077 0.000 2.117 519 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 519 M C 2.401 178.757 176.300 0.094 0.000 1.065 519 M CA 1.584 56.931 55.300 0.077 0.000 1.114 519 M CB -0.252 32.388 32.600 0.067 0.000 1.361 519 M HN 0.172 nan 8.290 nan 0.000 0.408 520 V N -1.034 118.939 119.914 0.098 0.000 2.427 520 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 520 V C 2.127 178.308 176.094 0.145 0.000 1.051 520 V CA 2.162 64.523 62.300 0.102 0.000 1.048 520 V CB -0.844 31.025 31.823 0.076 0.000 0.666 520 V HN 0.573 nan 8.190 nan 0.000 0.456 521 H N -0.007 119.084 119.070 0.034 0.000 2.321 521 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 521 H C 2.320 177.667 175.328 0.032 0.000 1.087 521 H CA 2.002 58.063 56.048 0.022 0.000 1.319 521 H CB 0.111 29.881 29.762 0.015 0.000 1.379 521 H HN 0.592 nan 8.280 nan 0.000 0.501 522 E N 0.278 120.475 120.200 -0.005 0.000 2.110 522 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 522 E C 2.391 179.101 176.600 0.184 0.000 0.988 522 E CA 0.691 57.115 56.400 0.039 0.000 0.804 522 E CB -0.047 29.740 29.700 0.144 0.000 0.745 522 E HN 0.547 nan 8.360 nan 0.000 0.458 523 A N 1.532 124.441 122.820 0.148 0.000 1.902 523 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 523 A C 2.065 179.713 177.584 0.108 0.000 1.181 523 A CA 1.845 53.966 52.037 0.139 0.000 0.623 523 A CB -0.329 18.729 19.000 0.097 0.000 0.818 523 A HN 0.020 nan 8.150 nan 0.000 0.443 524 K N 0.084 120.535 120.400 0.085 0.000 2.002 524 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 524 K C 2.172 178.767 176.600 -0.009 0.000 1.048 524 K CA 2.083 58.404 56.287 0.057 0.000 0.930 524 K CB -0.465 32.089 32.500 0.090 0.000 0.714 524 K HN 0.624 nan 8.250 nan 0.000 0.438 525 Q N -1.085 118.658 119.800 -0.094 0.000 2.112 525 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 525 Q C 1.159 176.893 176.000 -0.443 0.000 0.987 525 Q CA 1.707 57.303 55.803 -0.345 0.000 0.858 525 Q CB -0.153 28.214 28.738 -0.620 0.000 0.905 525 Q HN 0.309 nan 8.270 nan 0.000 0.420 526 F N 0.605 120.544 119.950 -0.018 0.000 2.660 526 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 526 F C 1.721 177.516 175.800 -0.008 0.000 1.132 526 F CA -0.081 57.909 58.000 -0.016 0.000 1.372 526 F CB -0.068 38.919 39.000 -0.022 0.000 1.003 526 F HN 0.158 nan 8.300 nan 0.000 0.524 527 E N 0.658 120.917 120.200 0.098 0.000 2.072 527 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 527 E C 2.073 178.707 176.600 0.057 0.000 0.985 527 E CA 1.251 57.694 56.400 0.071 0.000 0.801 527 E CB -0.284 29.442 29.700 0.043 0.000 0.750 527 E HN 0.420 nan 8.360 nan 0.000 0.452 528 K N 0.890 121.316 120.400 0.043 0.000 2.026 528 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 528 K C 2.006 178.636 176.600 0.051 0.000 1.048 528 K CA 1.879 58.187 56.287 0.036 0.000 0.929 528 K CB 0.045 32.557 32.500 0.020 0.000 0.713 528 K HN 0.038 nan 8.250 nan 0.000 0.439 529 E N 1.066 121.316 120.200 0.085 0.000 2.049 529 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 529 E C 1.781 178.419 176.600 0.063 0.000 1.007 529 E CA 1.841 58.296 56.400 0.093 0.000 0.809 529 E CB -0.235 29.569 29.700 0.173 0.000 0.749 529 E HN 0.323 nan 8.360 nan 0.000 0.450 530 D N -0.593 119.853 120.400 0.076 0.000 2.221 530 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 530 D C 1.887 178.200 176.300 0.023 0.000 0.982 530 D CA 1.372 55.396 54.000 0.040 0.000 0.857 530 D CB -0.526 40.306 40.800 0.053 0.000 0.934 530 D HN 0.325 nan 8.370 nan 0.000 0.475 531 G N 0.216 109.033 108.800 0.028 0.000 2.464 531 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 531 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 531 G C 1.520 176.427 174.900 0.012 0.000 1.138 531 G CA 0.157 45.267 45.100 0.017 0.000 0.793 531 G HN 0.267 nan 8.290 nan 0.000 0.539 532 E N -0.243 119.966 120.200 0.014 0.000 2.076 532 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 532 E C 2.317 178.918 176.600 0.003 0.000 0.979 532 E CA 0.623 57.028 56.400 0.009 0.000 0.807 532 E CB -0.061 29.647 29.700 0.013 0.000 0.761 532 E HN 0.450 nan 8.360 nan 0.000 0.454 533 Q N 0.518 120.318 119.800 -0.000 0.000 2.435 533 Q HA -0.037 4.302 4.340 -0.000 0.000 0.207 533 Q C 1.947 177.937 176.000 -0.017 0.000 0.956 533 Q CA 0.448 56.244 55.803 -0.012 0.000 0.917 533 Q CB 0.235 28.960 28.738 -0.021 0.000 0.997 533 Q HN 0.049 nan 8.270 nan 0.000 0.497 534 R N 0.264 120.758 120.500 -0.010 0.000 2.073 534 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 534 R C 2.065 178.360 176.300 -0.009 0.000 1.120 534 R CA 1.614 57.706 56.100 -0.012 0.000 0.967 534 R CB 0.101 30.397 30.300 -0.006 0.000 0.862 534 R HN 0.414 nan 8.270 nan 0.000 0.436 535 E N 0.137 120.335 120.200 -0.004 0.000 2.274 535 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 535 E C 1.432 178.031 176.600 -0.001 0.000 0.996 535 E CA 0.627 57.026 56.400 -0.001 0.000 0.840 535 E CB -0.089 29.611 29.700 0.001 0.000 0.772 535 E HN 0.245 nan 8.360 nan 0.000 0.491 536 R N 1.419 121.917 120.500 -0.004 0.000 2.328 536 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 536 R C 1.199 177.498 176.300 -0.002 0.000 1.056 536 R CA 0.843 56.941 56.100 -0.003 0.000 1.016 536 R CB -0.084 30.212 30.300 -0.007 0.000 0.872 536 R HN 0.228 nan 8.270 nan 0.000 0.471 541 N N -0.352 118.388 118.700 0.068 0.000 2.741 541 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 541 N C -1.162 174.517 175.510 0.281 0.000 1.112 541 N CA 1.647 54.772 53.050 0.124 0.000 0.750 541 N CB -0.911 37.390 38.487 -0.310 0.000 1.119 541 N HN 0.603 nan 8.380 nan 0.000 0.561 542 Q N 0.000 119.929 119.800 0.215 0.000 2.241 542 Q HA 0.629 4.969 4.340 -0.000 0.000 0.254 542 Q C -0.091 176.001 176.000 0.154 0.000 0.917 542 Q CA -0.295 55.631 55.803 0.205 0.000 0.919 542 Q CB 1.524 30.410 28.738 0.246 0.000 1.237 542 Q HN 0.251 nan 8.270 nan 0.000 0.434 543 L N 1.732 123.037 121.223 0.137 0.000 2.365 543 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 543 L C 0.092 176.992 176.870 0.050 0.000 1.000 543 L CA -0.744 54.117 54.840 0.035 0.000 0.819 543 L CB 1.767 43.815 42.059 -0.019 0.000 1.284 543 L HN 0.584 nan 8.230 nan 0.000 0.418 544 E N 0.000 120.186 120.200 -0.024 0.000 2.725 544 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 544 E CA 0.000 56.403 56.400 0.004 0.000 0.976 544 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440