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 3dqg_1_D DATA FIRST_RESID 415 DATA SEQUENCE SNADVTPLSL GIETLGGIMT KLITRNTTIP TKKSQVFSTA ADGQTQVQIK DATA SEQUENCE VFQGEREMAT SNKLLGQFSL VGIPPAPRGV PQVEVTFDID ANGIVNVSAR DATA SEQUENCE DRGTGKEQQI VIQSXXGLSK DQIENMIKEA EKNAAEDAKR KELVEVINQ 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 415 S HA 0.000 nan 4.470 nan 0.000 0.327 415 S C 0.000 174.603 174.600 0.006 0.000 1.055 415 S CA 0.000 58.203 58.200 0.005 0.000 1.107 415 S CB 0.000 63.203 63.200 0.004 0.000 0.593 416 N N 2.962 121.665 118.700 0.006 0.000 2.458 416 N HA 0.567 5.307 4.740 0.001 0.000 0.258 416 N C 0.001 175.515 175.510 0.008 0.000 1.219 416 N CA 0.996 54.050 53.050 0.007 0.000 0.902 416 N CB 1.202 39.693 38.487 0.007 0.000 1.076 416 N HN 0.685 nan 8.380 nan 0.000 0.455 417 A N 2.185 125.010 122.820 0.008 0.000 2.498 417 A HA 0.048 4.368 4.320 0.001 0.000 0.239 417 A C -0.076 177.514 177.584 0.011 0.000 1.068 417 A CA -0.088 51.955 52.037 0.010 0.000 0.766 417 A CB 0.098 19.105 19.000 0.010 0.000 1.003 417 A HN 0.592 nan 8.150 nan 0.000 0.497 418 D N 0.564 120.972 120.400 0.012 0.000 2.350 418 D HA 0.408 5.048 4.640 0.001 0.000 0.249 418 D C 0.220 176.531 176.300 0.017 0.000 1.119 418 D CA 0.382 54.390 54.000 0.014 0.000 0.886 418 D CB 1.412 42.220 40.800 0.014 0.000 1.195 418 D HN 0.544 nan 8.370 nan 0.000 0.437 419 V N -1.201 118.724 119.914 0.018 0.000 3.078 419 V HA 0.629 4.750 4.120 0.001 0.000 0.311 419 V C 0.182 176.292 176.094 0.026 0.000 1.138 419 V CA -1.097 61.216 62.300 0.021 0.000 1.007 419 V CB 1.472 33.306 31.823 0.019 0.000 1.045 419 V HN 0.580 nan 8.190 nan 0.000 0.432 420 T N 0.513 115.086 114.554 0.031 0.000 2.916 420 T HA 0.364 4.715 4.350 0.001 0.000 0.303 420 T C -1.260 173.460 174.700 0.033 0.000 1.025 420 T CA -0.478 61.645 62.100 0.038 0.000 1.142 420 T CB 1.013 69.911 68.868 0.049 0.000 0.947 420 T HN 0.765 nan 8.240 nan 0.000 0.544 421 P HA 0.172 nan 4.420 nan 0.000 0.221 421 P C 0.125 177.444 177.300 0.032 0.000 1.155 421 P CA 0.455 63.573 63.100 0.029 0.000 0.812 421 P CB 0.376 32.093 31.700 0.028 0.000 0.801 422 L N -1.197 120.051 121.223 0.041 0.000 2.393 422 L HA 0.327 4.668 4.340 0.001 0.000 0.260 422 L C 0.180 177.083 176.870 0.055 0.000 1.002 422 L CA -0.966 53.901 54.840 0.045 0.000 0.818 422 L CB 2.295 44.386 42.059 0.052 0.000 1.369 422 L HN -0.299 nan 8.230 nan 0.000 0.412 423 S N 1.738 117.467 115.700 0.049 0.000 2.576 423 S HA 0.503 4.974 4.470 0.001 0.000 0.272 423 S C -0.422 174.228 174.600 0.083 0.000 1.352 423 S CA -0.204 58.025 58.200 0.048 0.000 1.021 423 S CB 0.383 63.600 63.200 0.029 0.000 0.887 423 S HN 0.276 nan 8.310 nan 0.000 0.542 424 L N 1.357 122.629 121.223 0.081 0.000 2.410 424 L HA 0.782 5.122 4.340 0.001 0.000 0.270 424 L C 0.474 177.365 176.870 0.034 0.000 0.983 424 L CA -0.345 54.600 54.840 0.175 0.000 0.822 424 L CB 2.074 44.324 42.059 0.319 0.000 1.285 424 L HN 0.861 nan 8.230 nan 0.000 0.409 425 G N 2.390 111.277 108.800 0.146 0.000 2.664 425 G HA2 0.682 4.643 3.960 0.001 0.000 0.303 425 G HA3 0.682 4.643 3.960 0.001 0.000 0.303 425 G C -1.662 173.374 174.900 0.226 0.000 1.243 425 G CA -0.521 44.568 45.100 -0.019 0.000 0.826 425 G HN 0.651 nan 8.290 nan 0.000 0.498 426 I N -2.372 118.266 120.570 0.113 0.000 2.934 426 I HA 0.765 4.936 4.170 0.001 0.000 0.306 426 I C -0.537 175.635 176.117 0.093 0.000 1.110 426 I CA -0.990 60.382 61.300 0.121 0.000 1.019 426 I CB 2.610 40.554 38.000 -0.093 0.000 1.227 426 I HN 0.549 nan 8.210 nan 0.000 0.434 427 E N 2.650 122.943 120.200 0.156 0.000 2.316 427 E HA 0.348 4.698 4.350 0.001 0.000 0.275 427 E C -0.694 175.899 176.600 -0.011 0.000 1.029 427 E CA -0.281 56.164 56.400 0.075 0.000 0.871 427 E CB 0.925 30.727 29.700 0.171 0.000 1.022 427 E HN 0.790 nan 8.360 nan 0.000 0.418 428 T N 1.311 115.864 114.554 -0.001 0.000 2.927 428 T HA 0.325 4.676 4.350 0.001 0.000 0.286 428 T C 0.037 174.748 174.700 0.018 0.000 1.040 428 T CA -1.046 61.068 62.100 0.023 0.000 1.010 428 T CB 0.843 69.776 68.868 0.109 0.000 1.177 428 T HN 0.413 nan 8.240 nan 0.000 0.546 429 L N 1.664 122.905 121.223 0.030 0.000 2.653 429 L HA 0.337 4.677 4.340 0.001 0.000 0.288 429 L C 1.415 178.289 176.870 0.007 0.000 1.243 429 L CA 2.416 57.266 54.840 0.017 0.000 0.906 429 L CB -0.721 41.352 42.059 0.024 0.000 1.154 429 L HN 1.323 nan 8.230 nan 0.000 0.498 430 G N 2.371 111.170 108.800 -0.002 0.000 2.157 430 G HA2 -0.015 3.946 3.960 0.001 0.000 0.239 430 G HA3 -0.015 3.946 3.960 0.001 0.000 0.239 430 G C 1.042 175.928 174.900 -0.024 0.000 0.982 430 G CA 0.327 45.421 45.100 -0.010 0.000 0.650 430 G HN 2.130 nan 8.290 nan 0.000 0.527 431 G N -0.974 107.809 108.800 -0.029 0.000 2.176 431 G HA2 -0.173 3.787 3.960 0.001 0.000 0.252 431 G HA3 -0.173 3.787 3.960 0.001 0.000 0.252 431 G C 0.238 175.083 174.900 -0.091 0.000 1.024 431 G CA 0.357 45.422 45.100 -0.058 0.000 0.755 431 G HN 1.192 nan 8.290 nan 0.000 0.507 432 I N 0.415 120.948 120.570 -0.061 0.000 2.428 432 I HA 0.411 4.581 4.170 0.001 0.000 0.289 432 I C 0.892 176.964 176.117 -0.075 0.000 1.019 432 I CA -1.105 60.158 61.300 -0.061 0.000 1.351 432 I CB 1.242 39.230 38.000 -0.020 0.000 1.412 432 I HN 0.256 nan 8.210 nan 0.000 0.513 433 M N 6.679 126.219 119.600 -0.100 0.000 2.156 433 M HA 0.182 4.663 4.480 0.001 0.000 0.345 433 M C -0.407 175.888 176.300 -0.007 0.000 1.398 433 M CA 0.540 55.792 55.300 -0.079 0.000 1.148 433 M CB -0.016 32.517 32.600 -0.112 0.000 1.663 433 M HN 0.481 nan 8.290 nan 0.000 0.464 434 T N 6.419 120.995 114.554 0.036 0.000 2.762 434 T HA 0.314 4.664 4.350 0.001 0.000 0.303 434 T C -0.200 174.532 174.700 0.052 0.000 0.977 434 T CA -0.611 61.537 62.100 0.079 0.000 0.961 434 T CB 0.028 69.019 68.868 0.206 0.000 0.944 434 T HN 0.588 nan 8.240 nan 0.000 0.481 435 K N 3.296 123.705 120.400 0.015 0.000 2.416 435 K HA 0.180 4.501 4.320 0.001 0.000 0.283 435 K C 0.417 176.974 176.600 -0.072 0.000 1.037 435 K CA -0.357 55.913 56.287 -0.029 0.000 0.995 435 K CB 0.809 33.298 32.500 -0.018 0.000 0.938 435 K HN 0.347 nan 8.250 nan 0.000 0.475 436 L N 3.303 124.402 121.223 -0.207 0.000 2.286 436 L HA 0.192 4.533 4.340 0.001 0.000 0.203 436 L C 0.504 177.253 176.870 -0.201 0.000 1.068 436 L CA 0.893 55.577 54.840 -0.261 0.000 0.811 436 L CB 0.366 42.070 42.059 -0.592 0.000 0.989 436 L HN 0.555 nan 8.230 nan 0.000 0.467 437 I N 0.001 120.450 120.570 -0.202 0.000 2.411 437 I HA 0.207 4.378 4.170 0.001 0.000 0.284 437 I C -0.056 176.044 176.117 -0.027 0.000 1.012 437 I CA -0.544 60.712 61.300 -0.072 0.000 1.119 437 I CB 1.440 39.436 38.000 -0.007 0.000 1.261 437 I HN 0.092 nan 8.210 nan 0.000 0.448 438 T N 2.958 117.502 114.554 -0.015 0.000 2.868 438 T HA 0.357 4.708 4.350 0.001 0.000 0.292 438 T C 0.519 175.227 174.700 0.013 0.000 1.028 438 T CA -0.861 61.239 62.100 -0.001 0.000 1.059 438 T CB 0.746 69.611 68.868 -0.004 0.000 0.991 438 T HN 0.686 nan 8.240 nan 0.000 0.531 439 R N 1.692 122.203 120.500 0.019 0.000 2.758 439 R HA 0.047 4.387 4.340 0.001 0.000 0.263 439 R C 0.170 176.481 176.300 0.018 0.000 1.010 439 R CA 0.134 56.248 56.100 0.023 0.000 1.114 439 R CB -0.355 29.958 30.300 0.022 0.000 0.985 439 R HN 0.841 nan 8.270 nan 0.000 0.439 440 N N -1.057 117.655 118.700 0.020 0.000 2.850 440 N HA -0.155 4.586 4.740 0.001 0.000 0.249 440 N C -0.967 174.553 175.510 0.016 0.000 1.060 440 N CA 1.518 54.578 53.050 0.017 0.000 0.825 440 N CB -1.139 37.355 38.487 0.013 0.000 1.132 440 N HN 0.767 nan 8.380 nan 0.000 0.564 441 T N 1.689 116.255 114.554 0.020 0.000 2.851 441 T HA 0.228 4.578 4.350 0.001 0.000 0.298 441 T C 1.002 175.716 174.700 0.023 0.000 0.977 441 T CA -0.011 62.101 62.100 0.020 0.000 1.126 441 T CB 1.163 70.045 68.868 0.023 0.000 0.916 441 T HN 0.252 nan 8.240 nan 0.000 0.529 442 T N 2.037 116.603 114.554 0.020 0.000 2.928 442 T HA 0.391 4.742 4.350 0.001 0.000 0.305 442 T C 0.308 175.023 174.700 0.025 0.000 1.035 442 T CA -0.751 61.361 62.100 0.020 0.000 1.145 442 T CB -0.315 68.563 68.868 0.016 0.000 0.963 442 T HN 0.595 nan 8.240 nan 0.000 0.545 443 I N 0.290 120.875 120.570 0.025 0.000 2.562 443 I HA 0.699 4.869 4.170 0.001 0.000 0.301 443 I C -2.496 173.634 176.117 0.022 0.000 1.003 443 I CA -3.262 58.054 61.300 0.028 0.000 1.127 443 I CB 1.797 39.816 38.000 0.031 0.000 1.304 443 I HN 0.396 nan 8.210 nan 0.000 0.446 444 P HA 0.284 nan 4.420 nan 0.000 0.272 444 P C -0.515 176.805 177.300 0.032 0.000 1.240 444 P CA -0.002 63.115 63.100 0.027 0.000 0.791 444 P CB 1.293 33.007 31.700 0.022 0.000 0.978 445 T N -0.730 113.850 114.554 0.043 0.000 2.792 445 T HA 0.526 4.876 4.350 0.001 0.000 0.303 445 T C -1.822 172.915 174.700 0.063 0.000 1.310 445 T CA -0.742 61.387 62.100 0.048 0.000 1.007 445 T CB 1.416 70.313 68.868 0.049 0.000 1.335 445 T HN 0.559 nan 8.240 nan 0.000 0.504 446 K N 2.024 122.462 120.400 0.064 0.000 2.535 446 K HA 0.656 4.977 4.320 0.001 0.000 0.251 446 K C -1.847 174.799 176.600 0.077 0.000 0.942 446 K CA -0.730 55.606 56.287 0.082 0.000 0.798 446 K CB 1.667 34.206 32.500 0.064 0.000 1.267 446 K HN 0.564 nan 8.250 nan 0.000 0.434 447 K N 1.724 122.186 120.400 0.103 0.000 2.525 447 K HA 0.364 4.684 4.320 0.001 0.000 0.254 447 K C -1.611 175.050 176.600 0.102 0.000 0.934 447 K CA -0.575 55.756 56.287 0.072 0.000 0.802 447 K CB 1.808 34.327 32.500 0.033 0.000 1.295 447 K HN 0.692 nan 8.250 nan 0.000 0.433 448 S N 2.355 118.104 115.700 0.080 0.000 2.568 448 S HA 0.558 5.029 4.470 0.001 0.000 0.302 448 S C -0.995 173.646 174.600 0.068 0.000 1.082 448 S CA -0.749 57.516 58.200 0.108 0.000 1.009 448 S CB 1.940 65.200 63.200 0.100 0.000 1.069 448 S HN 0.654 nan 8.310 nan 0.000 0.500 449 Q N 1.000 120.868 119.800 0.113 0.000 2.379 449 Q HA 0.606 4.946 4.340 0.001 0.000 0.278 449 Q C -1.961 174.021 176.000 -0.031 0.000 1.068 449 Q CA -0.867 54.929 55.803 -0.011 0.000 0.816 449 Q CB 2.197 30.913 28.738 -0.037 0.000 1.387 449 Q HN 0.715 nan 8.270 nan 0.000 0.413 450 V N 3.795 123.560 119.914 -0.248 0.000 2.481 450 V HA 0.546 4.667 4.120 0.001 0.000 0.286 450 V C -0.648 175.149 176.094 -0.496 0.000 1.042 450 V CA -0.135 62.060 62.300 -0.174 0.000 0.928 450 V CB 0.592 32.355 31.823 -0.100 0.000 0.986 450 V HN 0.609 nan 8.190 nan 0.000 0.462 451 F N 1.641 121.599 119.950 0.014 0.000 2.631 451 F HA 0.779 5.307 4.527 0.001 0.000 0.328 451 F C 0.477 176.281 175.800 0.007 0.000 1.067 451 F CA -0.464 57.541 58.000 0.008 0.000 0.969 451 F CB 2.258 41.263 39.000 0.009 0.000 1.332 451 F HN 0.505 nan 8.300 nan 0.000 0.490 452 S N -1.034 114.786 115.700 0.199 0.000 2.794 452 S HA 0.601 5.072 4.470 0.001 0.000 0.299 452 S C -0.938 173.717 174.600 0.092 0.000 1.179 452 S CA -0.564 57.701 58.200 0.108 0.000 0.838 452 S CB 1.202 64.436 63.200 0.057 0.000 1.206 452 S HN 0.750 nan 8.310 nan 0.000 0.523 453 T N 0.107 114.695 114.554 0.057 0.000 2.868 453 T HA 0.634 4.985 4.350 0.001 0.000 0.292 453 T C 0.901 175.622 174.700 0.035 0.000 1.028 453 T CA -0.062 62.061 62.100 0.039 0.000 1.059 453 T CB 1.100 69.984 68.868 0.028 0.000 0.991 453 T HN 0.803 nan 8.240 nan 0.000 0.531 454 A N 0.861 123.697 122.820 0.026 0.000 2.220 454 A HA 0.696 5.017 4.320 0.001 0.000 0.211 454 A C 1.129 178.722 177.584 0.015 0.000 1.176 454 A CA 0.265 52.315 52.037 0.022 0.000 0.834 454 A CB -0.261 18.751 19.000 0.019 0.000 0.868 454 A HN 1.340 nan 8.150 nan 0.000 0.488 455 A N -0.182 122.646 122.820 0.013 0.000 2.498 455 A HA 0.578 4.898 4.320 0.001 0.000 0.298 455 A C -1.600 175.990 177.584 0.010 0.000 1.075 455 A CA -0.695 51.348 52.037 0.010 0.000 0.714 455 A CB 0.670 19.674 19.000 0.008 0.000 1.299 455 A HN 0.062 nan 8.150 nan 0.000 0.407 456 D N 0.900 121.305 120.400 0.009 0.000 2.493 456 D HA 0.375 5.016 4.640 0.001 0.000 0.240 456 D C 1.392 177.697 176.300 0.008 0.000 1.142 456 D CA 2.200 56.205 54.000 0.008 0.000 0.872 456 D CB 0.577 41.381 40.800 0.007 0.000 1.173 456 D HN 1.425 nan 8.370 nan 0.000 0.467 457 G N 2.398 111.203 108.800 0.009 0.000 2.155 457 G HA2 -0.352 3.609 3.960 0.001 0.000 0.257 457 G HA3 -0.352 3.609 3.960 0.001 0.000 0.257 457 G C 0.393 175.298 174.900 0.009 0.000 0.983 457 G CA 0.450 45.555 45.100 0.008 0.000 0.676 457 G HN 0.650 nan 8.290 nan 0.000 0.528 458 Q N 0.636 120.442 119.800 0.010 0.000 2.271 458 Q HA 0.418 4.758 4.340 0.001 0.000 0.273 458 Q C 1.682 177.687 176.000 0.010 0.000 1.051 458 Q CA 0.883 56.691 55.803 0.009 0.000 0.901 458 Q CB 0.362 29.106 28.738 0.010 0.000 1.174 458 Q HN 0.521 nan 8.270 nan 0.000 0.385 459 T N 0.280 114.839 114.554 0.008 0.000 3.040 459 T HA 0.173 4.524 4.350 0.001 0.000 0.250 459 T C 0.193 174.898 174.700 0.008 0.000 1.058 459 T CA -0.015 62.091 62.100 0.010 0.000 0.988 459 T CB 0.427 69.300 68.868 0.009 0.000 0.993 459 T HN 0.584 nan 8.240 nan 0.000 0.519 460 Q N 1.451 121.252 119.800 0.003 0.000 2.353 460 Q HA 0.643 4.983 4.340 0.001 0.000 0.268 460 Q C -1.217 174.774 176.000 -0.015 0.000 1.045 460 Q CA -1.092 54.709 55.803 -0.004 0.000 0.811 460 Q CB 3.066 31.800 28.738 -0.006 0.000 1.305 460 Q HN 0.371 nan 8.270 nan 0.000 0.447 461 V N -0.397 119.499 119.914 -0.030 0.000 2.604 461 V HA 0.550 4.671 4.120 0.001 0.000 0.305 461 V C -0.920 175.105 176.094 -0.116 0.000 1.043 461 V CA -0.913 61.352 62.300 -0.058 0.000 0.888 461 V CB 1.798 33.592 31.823 -0.048 0.000 0.995 461 V HN 0.802 nan 8.190 nan 0.000 0.429 462 Q N 2.771 122.492 119.800 -0.132 0.000 2.314 462 Q HA 0.668 5.008 4.340 0.001 0.000 0.259 462 Q C -1.358 174.479 176.000 -0.272 0.000 0.951 462 Q CA -0.665 55.027 55.803 -0.185 0.000 0.909 462 Q CB 1.671 30.344 28.738 -0.109 0.000 1.236 462 Q HN 0.841 nan 8.270 nan 0.000 0.444 463 I N 4.386 124.671 120.570 -0.475 0.000 2.306 463 I HA 0.235 4.405 4.170 0.001 0.000 0.288 463 I C -0.499 175.401 176.117 -0.361 0.000 1.036 463 I CA 0.035 61.020 61.300 -0.526 0.000 1.221 463 I CB 1.080 38.486 38.000 -0.990 0.000 1.385 463 I HN 0.344 nan 8.210 nan 0.000 0.472 464 K N 5.438 125.731 120.400 -0.178 0.000 2.293 464 K HA 0.589 4.910 4.320 0.001 0.000 0.267 464 K C -1.002 175.526 176.600 -0.121 0.000 1.010 464 K CA -0.688 55.511 56.287 -0.147 0.000 0.875 464 K CB 2.010 34.512 32.500 0.004 0.000 1.106 464 K HN 0.230 nan 8.250 nan 0.000 0.450 465 V N 4.905 124.675 119.914 -0.239 0.000 2.407 465 V HA 0.405 4.526 4.120 0.001 0.000 0.278 465 V C -0.579 175.348 176.094 -0.280 0.000 1.037 465 V CA -0.492 61.762 62.300 -0.077 0.000 0.900 465 V CB 0.199 31.971 31.823 -0.085 0.000 0.983 465 V HN 0.533 nan 8.190 nan 0.000 0.459 466 F N 2.523 122.541 119.950 0.113 0.000 2.563 466 F HA 0.561 5.088 4.527 0.001 0.000 0.316 466 F C 0.125 175.983 175.800 0.096 0.000 1.076 466 F CA -0.587 57.458 58.000 0.076 0.000 0.921 466 F CB 2.059 41.087 39.000 0.047 0.000 1.209 466 F HN 0.371 nan 8.300 nan 0.000 0.462 467 Q N 1.777 121.742 119.800 0.274 0.000 2.333 467 Q HA 0.674 5.014 4.340 0.001 0.000 0.268 467 Q C -0.487 175.603 176.000 0.151 0.000 1.007 467 Q CA -0.423 55.488 55.803 0.180 0.000 0.810 467 Q CB 1.876 30.687 28.738 0.122 0.000 1.264 467 Q HN 0.978 nan 8.270 nan 0.000 0.452 468 G N 2.295 111.161 108.800 0.110 0.000 2.369 468 G HA2 -0.051 3.909 3.960 0.001 0.000 0.307 468 G HA3 -0.051 3.909 3.960 0.001 0.000 0.307 468 G C -0.627 174.299 174.900 0.044 0.000 1.327 468 G CA -0.558 44.583 45.100 0.070 0.000 0.963 468 G HN 0.516 nan 8.290 nan 0.000 0.590 469 E N -0.321 119.893 120.200 0.023 0.000 2.489 469 E HA 0.137 4.487 4.350 0.001 0.000 0.204 469 E C 1.008 177.604 176.600 -0.007 0.000 1.006 469 E CA 0.022 56.428 56.400 0.010 0.000 0.936 469 E CB 0.302 30.008 29.700 0.009 0.000 1.002 469 E HN 0.330 nan 8.360 nan 0.000 0.488 470 R N 1.222 121.712 120.500 -0.017 0.000 2.539 470 R HA 0.101 4.442 4.340 0.001 0.000 0.275 470 R C 1.313 177.582 176.300 -0.053 0.000 1.077 470 R CA -0.020 56.059 56.100 -0.034 0.000 1.097 470 R CB 0.536 30.812 30.300 -0.041 0.000 1.018 470 R HN 0.190 nan 8.270 nan 0.000 0.483 471 E N 2.005 122.176 120.200 -0.049 0.000 2.106 471 E HA -0.118 4.232 4.350 0.001 0.000 0.192 471 E C 0.130 176.679 176.600 -0.084 0.000 0.984 471 E CA 0.698 57.066 56.400 -0.053 0.000 0.806 471 E CB 0.214 29.891 29.700 -0.038 0.000 0.750 471 E HN 0.402 nan 8.360 nan 0.000 0.458 472 M N 0.539 120.082 119.600 -0.096 0.000 2.143 472 M HA 0.197 4.678 4.480 0.001 0.000 0.348 472 M C 0.793 176.952 176.300 -0.236 0.000 1.375 472 M CA -0.064 55.157 55.300 -0.133 0.000 1.124 472 M CB 1.409 33.950 32.600 -0.099 0.000 1.669 472 M HN 0.109 nan 8.290 nan 0.000 0.469 473 A N 3.064 125.675 122.820 -0.349 0.000 1.903 473 A HA -0.198 4.122 4.320 0.001 0.000 0.219 473 A C 1.896 178.884 177.584 -0.994 0.000 1.191 473 A CA 2.630 54.210 52.037 -0.763 0.000 0.638 473 A CB -1.365 17.141 19.000 -0.824 0.000 0.823 473 A HN 0.933 nan 8.150 nan 0.000 0.451 474 T N -3.335 110.905 114.554 -0.522 0.000 3.085 474 T HA 0.021 4.372 4.350 0.001 0.000 0.263 474 T C 1.616 176.252 174.700 -0.106 0.000 1.127 474 T CA 1.284 63.240 62.100 -0.241 0.000 1.103 474 T CB -0.277 68.557 68.868 -0.057 0.000 0.921 474 T HN 0.260 nan 8.240 nan 0.000 0.510 475 S N 1.659 117.277 115.700 -0.137 0.000 2.555 475 S HA 0.090 4.561 4.470 0.001 0.000 0.230 475 S C 0.841 175.422 174.600 -0.032 0.000 0.978 475 S CA -0.012 58.150 58.200 -0.064 0.000 0.934 475 S CB -0.290 62.873 63.200 -0.062 0.000 0.766 475 S HN 0.583 nan 8.310 nan 0.000 0.533 476 N N 1.370 120.036 118.700 -0.057 0.000 2.604 476 N HA 0.223 4.963 4.740 0.001 0.000 0.297 476 N C -0.314 175.352 175.510 0.259 0.000 1.266 476 N CA -0.473 52.623 53.050 0.076 0.000 0.961 476 N CB 0.507 39.028 38.487 0.057 0.000 1.166 476 N HN 0.060 nan 8.380 nan 0.000 0.601 477 K N 1.324 121.889 120.400 0.274 0.000 2.248 477 K HA 0.199 4.520 4.320 0.001 0.000 0.281 477 K C -0.668 176.057 176.600 0.209 0.000 1.054 477 K CA -0.540 55.881 56.287 0.222 0.000 0.903 477 K CB 0.445 33.014 32.500 0.116 0.000 1.077 477 K HN 0.301 nan 8.250 nan 0.000 0.474 478 L N 6.058 127.309 121.223 0.047 0.000 2.410 478 L HA 0.085 4.425 4.340 0.001 0.000 0.273 478 L C 0.257 176.996 176.870 -0.219 0.000 1.144 478 L CA 0.578 55.175 54.840 -0.405 0.000 0.863 478 L CB 0.514 42.360 42.059 -0.355 0.000 1.140 478 L HN 0.828 nan 8.230 nan 0.000 0.463 479 L N 4.524 125.598 121.223 -0.248 0.000 2.575 479 L HA 0.490 4.830 4.340 0.001 0.000 0.228 479 L C 0.872 177.663 176.870 -0.131 0.000 1.075 479 L CA 0.351 55.111 54.840 -0.132 0.000 0.867 479 L CB 0.106 42.117 42.059 -0.081 0.000 1.097 479 L HN 0.814 nan 8.230 nan 0.000 0.485 480 G N -0.411 108.285 108.800 -0.173 0.000 2.489 480 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 480 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 480 G C -2.115 172.725 174.900 -0.100 0.000 1.487 480 G CA -0.306 44.733 45.100 -0.101 0.000 0.795 480 G HN -0.129 nan 8.290 nan 0.000 0.513 481 Q N -0.648 119.149 119.800 -0.005 0.000 2.320 481 Q HA 0.714 5.054 4.340 0.001 0.000 0.272 481 Q C -1.706 174.387 176.000 0.156 0.000 1.023 481 Q CA -0.979 54.819 55.803 -0.007 0.000 0.855 481 Q CB 2.286 30.981 28.738 -0.071 0.000 1.367 481 Q HN 1.111 nan 8.270 nan 0.000 0.406 482 F N -0.997 118.909 119.950 -0.075 0.000 2.741 482 F HA 0.808 5.336 4.527 0.001 0.000 0.313 482 F C -1.498 174.277 175.800 -0.042 0.000 1.153 482 F CA -0.826 57.141 58.000 -0.055 0.000 0.931 482 F CB 1.382 40.348 39.000 -0.057 0.000 1.335 482 F HN 0.318 nan 8.300 nan 0.000 0.460 483 S N 1.234 116.948 115.700 0.023 0.000 2.600 483 S HA 0.738 5.208 4.470 0.001 0.000 0.300 483 S C -1.023 173.627 174.600 0.084 0.000 1.087 483 S CA -0.873 57.285 58.200 -0.071 0.000 0.965 483 S CB 1.791 64.979 63.200 -0.020 0.000 1.089 483 S HN 0.615 nan 8.310 nan 0.000 0.496 484 L N 2.148 123.381 121.223 0.016 0.000 2.307 484 L HA 0.669 5.009 4.340 0.001 0.000 0.282 484 L C -0.871 176.018 176.870 0.031 0.000 1.051 484 L CA -0.690 54.188 54.840 0.063 0.000 0.804 484 L CB 1.316 43.410 42.059 0.058 0.000 1.197 484 L HN 0.292 nan 8.230 nan 0.000 0.431 485 V N 1.079 121.016 119.914 0.039 0.000 2.823 485 V HA 0.656 4.777 4.120 0.001 0.000 0.312 485 V C 0.609 176.718 176.094 0.025 0.000 1.072 485 V CA 0.081 62.396 62.300 0.025 0.000 0.937 485 V CB 1.725 33.563 31.823 0.025 0.000 1.013 485 V HN 0.985 nan 8.190 nan 0.000 0.430 486 G N 3.561 112.372 108.800 0.019 0.000 2.149 486 G HA2 -0.167 3.793 3.960 0.001 0.000 0.235 486 G HA3 -0.167 3.793 3.960 0.001 0.000 0.235 486 G C -0.002 174.910 174.900 0.019 0.000 1.018 486 G CA -0.260 44.850 45.100 0.018 0.000 0.728 486 G HN 0.502 nan 8.290 nan 0.000 0.508 487 I N 1.071 121.653 120.570 0.020 0.000 2.741 487 I HA 0.125 4.295 4.170 0.001 0.000 0.288 487 I C -1.484 174.643 176.117 0.017 0.000 1.192 487 I CA -2.145 59.167 61.300 0.021 0.000 1.426 487 I CB -0.308 37.705 38.000 0.021 0.000 1.367 487 I HN -0.051 nan 8.210 nan 0.000 0.563 488 P HA 0.118 nan 4.420 nan 0.000 0.268 488 P C -2.348 174.960 177.300 0.013 0.000 1.204 488 P CA -0.853 62.256 63.100 0.014 0.000 0.768 488 P CB -0.263 31.446 31.700 0.014 0.000 0.842 489 P HA 0.227 nan 4.420 nan 0.000 0.265 489 P C -0.849 176.457 177.300 0.011 0.000 1.193 489 P CA 0.477 63.584 63.100 0.011 0.000 0.765 489 P CB 0.434 32.139 31.700 0.009 0.000 0.823 490 A N 4.212 127.039 122.820 0.011 0.000 2.599 490 A HA 0.721 5.042 4.320 0.001 0.000 0.290 490 A C -2.998 174.592 177.584 0.011 0.000 1.101 490 A CA -1.696 50.347 52.037 0.011 0.000 0.674 490 A CB 0.524 19.532 19.000 0.013 0.000 1.277 490 A HN 0.241 nan 8.150 nan 0.000 0.419 491 P HA 0.245 nan 4.420 nan 0.000 0.269 491 P C -0.355 176.952 177.300 0.011 0.000 1.215 491 P CA -0.208 62.897 63.100 0.009 0.000 0.780 491 P CB 0.339 32.043 31.700 0.007 0.000 0.898 492 R N 1.697 122.204 120.500 0.011 0.000 2.698 492 R HA 0.253 4.593 4.340 0.001 0.000 0.266 492 R C 0.930 177.238 176.300 0.014 0.000 1.026 492 R CA 0.553 56.661 56.100 0.014 0.000 1.102 492 R CB -0.988 29.320 30.300 0.013 0.000 0.978 492 R HN 0.746 nan 8.270 nan 0.000 0.436 493 G N 1.349 110.160 108.800 0.019 0.000 2.184 493 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 493 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 493 G C 0.540 175.449 174.900 0.015 0.000 0.975 493 G CA 0.299 45.410 45.100 0.018 0.000 0.642 493 G HN 0.462 nan 8.290 nan 0.000 0.536 494 V N 1.248 121.171 119.914 0.016 0.000 2.379 494 V HA 0.083 4.204 4.120 0.001 0.000 0.243 494 V C -0.532 175.573 176.094 0.019 0.000 1.035 494 V CA 1.766 64.074 62.300 0.014 0.000 1.035 494 V CB -0.753 31.077 31.823 0.012 0.000 0.673 494 V HN 0.328 nan 8.190 nan 0.000 0.457 495 P HA 0.079 nan 4.420 nan 0.000 0.266 495 P C -0.653 176.670 177.300 0.039 0.000 1.195 495 P CA 0.531 63.650 63.100 0.031 0.000 0.768 495 P CB 0.178 31.898 31.700 0.034 0.000 0.838 496 Q N 1.634 121.459 119.800 0.041 0.000 2.381 496 Q HA 0.343 4.683 4.340 0.001 0.000 0.263 496 Q C -0.993 175.049 176.000 0.071 0.000 1.030 496 Q CA -0.572 55.260 55.803 0.048 0.000 0.772 496 Q CB 1.689 30.444 28.738 0.029 0.000 1.232 496 Q HN 0.163 nan 8.270 nan 0.000 0.476 497 V N 2.490 122.469 119.914 0.109 0.000 2.328 497 V HA 0.192 4.313 4.120 0.001 0.000 0.278 497 V C 0.290 176.498 176.094 0.190 0.000 1.021 497 V CA -0.602 61.778 62.300 0.134 0.000 0.838 497 V CB 1.419 33.321 31.823 0.131 0.000 0.999 497 V HN 0.637 nan 8.190 nan 0.000 0.447 498 E N 4.318 124.612 120.200 0.155 0.000 2.152 498 E HA 0.412 4.763 4.350 0.001 0.000 0.285 498 E C -1.097 175.635 176.600 0.221 0.000 1.043 498 E CA -0.361 56.144 56.400 0.175 0.000 0.839 498 E CB 1.320 31.089 29.700 0.115 0.000 1.069 498 E HN 0.505 nan 8.360 nan 0.000 0.399 499 V N 4.652 124.754 119.914 0.312 0.000 2.394 499 V HA 0.285 4.406 4.120 0.001 0.000 0.282 499 V C -0.072 176.224 176.094 0.336 0.000 1.031 499 V CA -0.526 61.964 62.300 0.318 0.000 0.881 499 V CB 1.763 33.760 31.823 0.290 0.000 0.982 499 V HN 0.717 nan 8.190 nan 0.000 0.451 500 T N 5.738 120.487 114.554 0.325 0.000 2.792 500 T HA 0.623 4.974 4.350 0.001 0.000 0.280 500 T C -0.827 174.135 174.700 0.438 0.000 0.990 500 T CA -0.189 62.095 62.100 0.308 0.000 0.960 500 T CB 0.775 69.751 68.868 0.179 0.000 0.939 500 T HN 0.259 nan 8.240 nan 0.000 0.439 501 F N 2.138 122.135 119.950 0.078 0.000 2.427 501 F HA 0.482 5.009 4.527 0.001 0.000 0.346 501 F C 0.250 176.076 175.800 0.044 0.000 1.120 501 F CA -1.608 56.428 58.000 0.061 0.000 1.033 501 F CB 1.417 40.454 39.000 0.062 0.000 1.126 501 F HN 0.421 nan 8.300 nan 0.000 0.462 502 D N 4.020 124.507 120.400 0.146 0.000 2.425 502 D HA 0.512 5.153 4.640 0.001 0.000 0.240 502 D C -0.565 175.773 176.300 0.064 0.000 1.080 502 D CA -0.025 54.028 54.000 0.088 0.000 0.836 502 D CB 1.351 42.174 40.800 0.038 0.000 1.125 502 D HN 0.237 nan 8.370 nan 0.000 0.525 503 I N 2.271 122.886 120.570 0.074 0.000 2.433 503 I HA 0.277 4.448 4.170 0.001 0.000 0.292 503 I C 0.183 176.322 176.117 0.036 0.000 1.001 503 I CA -1.080 60.253 61.300 0.055 0.000 1.119 503 I CB 1.618 39.664 38.000 0.076 0.000 1.289 503 I HN 0.291 nan 8.210 nan 0.000 0.438 504 D N 5.354 125.767 120.400 0.021 0.000 2.478 504 D HA 0.250 4.891 4.640 0.001 0.000 0.269 504 D C 1.001 177.311 176.300 0.016 0.000 1.232 504 D CA -0.559 53.450 54.000 0.015 0.000 1.059 504 D CB 0.946 41.749 40.800 0.006 0.000 1.104 504 D HN 0.516 nan 8.370 nan 0.000 0.566 505 A N -0.524 122.303 122.820 0.012 0.000 2.168 505 A HA -0.094 4.226 4.320 0.001 0.000 0.215 505 A C 1.258 178.849 177.584 0.011 0.000 1.152 505 A CA 0.837 52.882 52.037 0.012 0.000 0.716 505 A CB -0.964 18.042 19.000 0.010 0.000 0.794 505 A HN 0.651 nan 8.150 nan 0.000 0.465 506 N N -1.382 117.323 118.700 0.009 0.000 2.214 506 N HA 0.348 5.088 4.740 0.001 0.000 0.214 506 N C 0.873 176.389 175.510 0.009 0.000 1.132 506 N CA 0.450 53.504 53.050 0.007 0.000 0.856 506 N CB 0.629 39.118 38.487 0.003 0.000 1.020 506 N HN 0.461 nan 8.380 nan 0.000 0.509 507 G N 0.763 109.572 108.800 0.014 0.000 2.179 507 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 507 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 507 G C 0.005 174.911 174.900 0.011 0.000 0.977 507 G CA -0.311 44.800 45.100 0.018 0.000 0.641 507 G HN 0.177 nan 8.290 nan 0.000 0.533 508 I N 1.340 121.912 120.570 0.002 0.000 2.533 508 I HA 0.305 4.476 4.170 0.001 0.000 0.284 508 I C 0.858 176.966 176.117 -0.015 0.000 1.109 508 I CA -0.691 60.602 61.300 -0.011 0.000 1.412 508 I CB 0.909 38.898 38.000 -0.017 0.000 1.396 508 I HN -0.071 nan 8.210 nan 0.000 0.543 509 V N 7.554 127.447 119.914 -0.036 0.000 2.370 509 V HA 0.349 4.469 4.120 0.001 0.000 0.283 509 V C 0.350 176.379 176.094 -0.109 0.000 1.023 509 V CA -0.873 61.391 62.300 -0.059 0.000 0.857 509 V CB 1.348 33.124 31.823 -0.077 0.000 0.985 509 V HN 0.647 nan 8.190 nan 0.000 0.443 510 N N 3.168 121.807 118.700 -0.102 0.000 2.426 510 N HA 0.525 5.265 4.740 0.001 0.000 0.275 510 N C -1.137 174.256 175.510 -0.195 0.000 1.019 510 N CA -0.312 52.659 53.050 -0.131 0.000 0.941 510 N CB 2.429 40.867 38.487 -0.081 0.000 1.123 510 N HN 0.382 nan 8.380 nan 0.000 0.486 511 V N 1.411 121.171 119.914 -0.257 0.000 2.448 511 V HA 0.355 4.475 4.120 0.001 0.000 0.295 511 V C 0.016 176.046 176.094 -0.106 0.000 1.025 511 V CA -0.483 61.652 62.300 -0.274 0.000 0.859 511 V CB 1.518 33.086 31.823 -0.425 0.000 0.988 511 V HN 0.611 nan 8.190 nan 0.000 0.431 512 S N 3.492 119.219 115.700 0.045 0.000 2.568 512 S HA 0.929 5.399 4.470 0.001 0.000 0.293 512 S C -0.651 174.118 174.600 0.282 0.000 1.089 512 S CA -0.019 58.234 58.200 0.089 0.000 0.945 512 S CB 1.897 65.110 63.200 0.022 0.000 1.077 512 S HN 1.230 nan 8.310 nan 0.000 0.485 513 A N 3.030 126.063 122.820 0.354 0.000 2.393 513 A HA 0.845 5.166 4.320 0.001 0.000 0.306 513 A C -0.667 177.035 177.584 0.197 0.000 1.050 513 A CA -0.779 51.426 52.037 0.280 0.000 0.724 513 A CB 1.355 20.503 19.000 0.247 0.000 1.248 513 A HN 0.849 nan 8.150 nan 0.000 0.424 514 R N 1.779 122.366 120.500 0.144 0.000 2.538 514 R HA 0.385 4.725 4.340 0.001 0.000 0.292 514 R C -1.748 174.606 176.300 0.090 0.000 1.008 514 R CA -0.482 55.680 56.100 0.104 0.000 0.896 514 R CB 1.490 31.841 30.300 0.085 0.000 1.187 514 R HN 0.796 nan 8.270 nan 0.000 0.440 515 D N 2.689 123.133 120.400 0.074 0.000 2.325 515 D HA 0.104 4.744 4.640 0.001 0.000 0.251 515 D C 0.888 177.218 176.300 0.051 0.000 1.196 515 D CA -0.058 53.978 54.000 0.061 0.000 0.866 515 D CB 1.024 41.855 40.800 0.051 0.000 1.101 515 D HN 0.462 nan 8.370 nan 0.000 0.476 516 R N 2.604 123.134 120.500 0.049 0.000 2.096 516 R HA -0.060 4.280 4.340 0.001 0.000 0.235 516 R C 2.008 178.327 176.300 0.031 0.000 1.127 516 R CA 1.168 57.291 56.100 0.039 0.000 0.968 516 R CB -0.124 30.197 30.300 0.036 0.000 0.861 516 R HN 0.574 nan 8.270 nan 0.000 0.440 517 G N 0.003 108.820 108.800 0.029 0.000 2.443 517 G HA2 -0.227 3.733 3.960 0.001 0.000 0.219 517 G HA3 -0.227 3.733 3.960 0.001 0.000 0.219 517 G C 1.413 176.326 174.900 0.022 0.000 1.131 517 G CA 1.343 46.457 45.100 0.023 0.000 0.775 517 G HN 0.465 nan 8.290 nan 0.000 0.547 518 T N -4.326 110.243 114.554 0.026 0.000 2.969 518 T HA 0.391 4.741 4.350 0.001 0.000 0.250 518 T C 1.961 176.676 174.700 0.024 0.000 1.021 518 T CA 0.959 63.073 62.100 0.023 0.000 1.003 518 T CB 0.388 69.270 68.868 0.024 0.000 1.040 518 T HN 1.268 nan 8.240 nan 0.000 0.492 519 G N 2.006 110.824 108.800 0.029 0.000 2.184 519 G HA2 -0.291 3.669 3.960 0.001 0.000 0.264 519 G HA3 -0.291 3.669 3.960 0.001 0.000 0.264 519 G C 0.029 174.949 174.900 0.033 0.000 0.975 519 G CA 0.292 45.410 45.100 0.030 0.000 0.642 519 G HN 0.680 nan 8.290 nan 0.000 0.536 520 K N 1.374 121.796 120.400 0.036 0.000 2.451 520 K HA 0.390 4.711 4.320 0.001 0.000 0.280 520 K C 0.666 177.299 176.600 0.055 0.000 1.020 520 K CA 1.063 57.374 56.287 0.040 0.000 1.008 520 K CB 0.239 32.763 32.500 0.041 0.000 0.917 520 K HN 0.781 nan 8.250 nan 0.000 0.478 521 E N 2.140 122.371 120.200 0.052 0.000 2.433 521 E HA 0.362 4.712 4.350 0.001 0.000 0.278 521 E C -1.073 175.559 176.600 0.053 0.000 0.976 521 E CA -1.162 55.280 56.400 0.071 0.000 0.793 521 E CB 1.648 31.379 29.700 0.052 0.000 1.311 521 E HN 0.201 nan 8.360 nan 0.000 0.460 522 Q N 0.432 120.269 119.800 0.062 0.000 2.565 522 Q HA 0.324 4.665 4.340 0.001 0.000 0.294 522 Q C -1.351 174.447 176.000 -0.338 0.000 1.005 522 Q CA -0.733 55.017 55.803 -0.089 0.000 0.771 522 Q CB 2.707 31.443 28.738 -0.004 0.000 1.486 522 Q HN 0.766 nan 8.270 nan 0.000 0.422 523 Q N -0.013 119.444 119.800 -0.572 0.000 2.462 523 Q HA 0.819 5.159 4.340 0.001 0.000 0.285 523 Q C -0.987 174.568 176.000 -0.742 0.000 1.035 523 Q CA -0.856 54.523 55.803 -0.706 0.000 0.799 523 Q CB 2.201 30.747 28.738 -0.320 0.000 1.452 523 Q HN 0.652 nan 8.270 nan 0.000 0.404 524 I N -1.684 118.495 120.570 -0.651 0.000 2.892 524 I HA 0.845 5.015 4.170 0.001 0.000 0.306 524 I C -1.100 174.874 176.117 -0.239 0.000 1.078 524 I CA -1.423 59.651 61.300 -0.377 0.000 1.032 524 I CB 2.416 40.242 38.000 -0.289 0.000 1.229 524 I HN 0.432 nan 8.210 nan 0.000 0.435 525 V N 4.800 124.614 119.914 -0.168 0.000 2.487 525 V HA 0.572 4.692 4.120 0.001 0.000 0.298 525 V C -0.127 175.904 176.094 -0.105 0.000 1.028 525 V CA -0.310 61.913 62.300 -0.128 0.000 0.860 525 V CB 1.620 33.383 31.823 -0.099 0.000 0.991 525 V HN 0.569 nan 8.190 nan 0.000 0.427 526 I N 2.795 123.305 120.570 -0.100 0.000 2.785 526 I HA 0.452 4.623 4.170 0.001 0.000 0.302 526 I C -0.474 175.609 176.117 -0.057 0.000 1.069 526 I CA -0.790 60.461 61.300 -0.081 0.000 1.045 526 I CB 2.280 40.220 38.000 -0.100 0.000 1.236 526 I HN 0.436 nan 8.210 nan 0.000 0.429 527 Q N 3.389 123.164 119.800 -0.041 0.000 2.274 527 Q HA 0.515 4.856 4.340 0.001 0.000 0.256 527 Q C -0.473 175.519 176.000 -0.013 0.000 0.927 527 Q CA 0.453 56.241 55.803 -0.024 0.000 0.939 527 Q CB 1.517 30.244 28.738 -0.019 0.000 1.201 527 Q HN 0.812 nan 8.270 nan 0.000 0.426 532 L N 0.887 122.126 121.223 0.026 0.000 2.464 532 L HA 0.516 4.857 4.340 0.001 0.000 0.224 532 L C 1.784 178.665 176.870 0.018 0.000 1.219 532 L CA 0.074 54.927 54.840 0.022 0.000 0.831 532 L CB 0.575 42.648 42.059 0.023 0.000 1.284 532 L HN 0.901 nan 8.230 nan 0.000 0.522 533 S N -0.176 115.534 115.700 0.015 0.000 2.645 533 S HA 0.168 4.638 4.470 0.001 0.000 0.266 533 S C 1.026 175.634 174.600 0.013 0.000 1.258 533 S CA -0.431 57.777 58.200 0.013 0.000 0.990 533 S CB 1.149 64.355 63.200 0.011 0.000 0.967 533 S HN 0.549 nan 8.310 nan 0.000 0.556 534 K N 0.740 121.146 120.400 0.011 0.000 2.009 534 K HA -0.217 4.104 4.320 0.001 0.000 0.210 534 K C 1.350 177.956 176.600 0.010 0.000 1.049 534 K CA 2.428 58.722 56.287 0.011 0.000 0.929 534 K CB -0.984 31.522 32.500 0.009 0.000 0.714 534 K HN 0.775 nan 8.250 nan 0.000 0.440 535 D N 0.380 120.785 120.400 0.009 0.000 2.144 535 D HA -0.113 4.528 4.640 0.001 0.000 0.199 535 D C 2.165 178.470 176.300 0.009 0.000 0.984 535 D CA 1.107 55.112 54.000 0.008 0.000 0.834 535 D CB 0.119 40.923 40.800 0.007 0.000 0.955 535 D HN 0.320 nan 8.370 nan 0.000 0.465 536 Q N -0.418 119.389 119.800 0.011 0.000 2.124 536 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 536 Q C 2.159 178.167 176.000 0.014 0.000 0.977 536 Q CA 0.800 56.610 55.803 0.012 0.000 0.850 536 Q CB 0.049 28.795 28.738 0.014 0.000 0.901 536 Q HN 0.393 nan 8.270 nan 0.000 0.429 537 I N 0.595 121.174 120.570 0.015 0.000 2.163 537 I HA -0.294 3.877 4.170 0.001 0.000 0.240 537 I C 2.558 178.683 176.117 0.013 0.000 1.081 537 I CA 1.343 62.652 61.300 0.016 0.000 1.353 537 I CB -0.397 37.613 38.000 0.017 0.000 1.054 537 I HN 0.300 nan 8.210 nan 0.000 0.407 538 E N 1.421 121.628 120.200 0.011 0.000 2.070 538 E HA -0.303 4.048 4.350 0.001 0.000 0.197 538 E C 1.817 178.422 176.600 0.007 0.000 1.004 538 E CA 1.868 58.273 56.400 0.008 0.000 0.805 538 E CB -0.169 29.535 29.700 0.007 0.000 0.744 538 E HN 0.483 nan 8.360 nan 0.000 0.451 539 N N 0.491 119.196 118.700 0.008 0.000 2.166 539 N HA -0.171 4.569 4.740 0.001 0.000 0.186 539 N C 1.942 177.456 175.510 0.006 0.000 1.019 539 N CA 1.491 54.545 53.050 0.006 0.000 0.856 539 N CB -0.381 38.109 38.487 0.006 0.000 0.993 539 N HN 0.386 nan 8.380 nan 0.000 0.426 540 M N 0.700 120.306 119.600 0.008 0.000 2.132 540 M HA -0.047 4.433 4.480 0.001 0.000 0.263 540 M C 1.809 178.113 176.300 0.006 0.000 1.065 540 M CA 1.185 56.490 55.300 0.008 0.000 1.122 540 M CB 0.004 32.612 32.600 0.013 0.000 1.365 540 M HN -0.025 nan 8.290 nan 0.000 0.411 541 I N 0.548 121.123 120.570 0.007 0.000 2.163 541 I HA -0.358 3.813 4.170 0.001 0.000 0.243 541 I C 2.273 178.392 176.117 0.003 0.000 1.085 541 I CA 1.595 62.898 61.300 0.006 0.000 1.347 541 I CB -0.589 37.415 38.000 0.007 0.000 1.044 541 I HN 0.306 nan 8.210 nan 0.000 0.408 542 K N 0.355 120.757 120.400 0.003 0.000 2.032 542 K HA -0.264 4.057 4.320 0.001 0.000 0.209 542 K C 2.131 178.731 176.600 0.000 0.000 1.048 542 K CA 1.801 58.089 56.287 0.002 0.000 0.927 542 K CB -0.217 32.284 32.500 0.002 0.000 0.712 542 K HN 0.135 nan 8.250 nan 0.000 0.441 543 E N 0.872 121.072 120.200 0.000 0.000 2.058 543 E HA -0.164 4.186 4.350 0.001 0.000 0.194 543 E C 1.807 178.405 176.600 -0.004 0.000 0.997 543 E CA 1.581 57.980 56.400 -0.002 0.000 0.801 543 E CB -0.223 29.476 29.700 -0.002 0.000 0.746 543 E HN 0.311 nan 8.360 nan 0.000 0.450 544 A N 0.663 123.481 122.820 -0.004 0.000 1.908 544 A HA -0.235 4.086 4.320 0.001 0.000 0.218 544 A C 2.079 179.659 177.584 -0.006 0.000 1.181 544 A CA 1.862 53.896 52.037 -0.006 0.000 0.627 544 A CB -0.606 18.392 19.000 -0.004 0.000 0.818 544 A HN 0.347 nan 8.150 nan 0.000 0.445 545 E N -0.664 119.534 120.200 -0.003 0.000 2.072 545 E HA -0.213 4.137 4.350 0.001 0.000 0.191 545 E C 2.090 178.687 176.600 -0.004 0.000 0.985 545 E CA 1.330 57.728 56.400 -0.003 0.000 0.801 545 E CB -0.114 29.585 29.700 -0.002 0.000 0.750 545 E HN 0.510 nan 8.360 nan 0.000 0.452 546 K N 1.852 122.250 120.400 -0.004 0.000 2.032 546 K HA -0.208 4.112 4.320 0.001 0.000 0.209 546 K C 1.823 178.420 176.600 -0.006 0.000 1.048 546 K CA 1.605 57.890 56.287 -0.004 0.000 0.927 546 K CB -0.381 32.117 32.500 -0.004 0.000 0.712 546 K HN -0.006 nan 8.250 nan 0.000 0.441 547 N N 0.432 119.128 118.700 -0.007 0.000 2.149 547 N HA -0.132 4.608 4.740 0.001 0.000 0.188 547 N C 1.317 176.822 175.510 -0.009 0.000 1.019 547 N CA 1.647 54.691 53.050 -0.009 0.000 0.857 547 N CB -0.278 38.202 38.487 -0.012 0.000 0.997 547 N HN 0.307 nan 8.380 nan 0.000 0.426 548 A N 0.073 122.888 122.820 -0.008 0.000 2.168 548 A HA 0.283 4.603 4.320 0.001 0.000 0.215 548 A C 2.168 179.748 177.584 -0.007 0.000 1.152 548 A CA 1.047 53.079 52.037 -0.008 0.000 0.716 548 A CB -0.549 18.447 19.000 -0.007 0.000 0.794 548 A HN 0.408 nan 8.150 nan 0.000 0.465 549 A N -0.359 122.457 122.820 -0.006 0.000 2.172 549 A HA -0.041 4.280 4.320 0.001 0.000 0.216 549 A C 1.571 179.152 177.584 -0.005 0.000 1.154 549 A CA 1.205 53.239 52.037 -0.005 0.000 0.701 549 A CB -0.144 18.853 19.000 -0.004 0.000 0.789 549 A HN 0.418 nan 8.150 nan 0.000 0.465 550 E N -0.179 120.017 120.200 -0.006 0.000 2.481 550 E HA -0.006 4.344 4.350 0.001 0.000 0.198 550 E C 0.318 176.914 176.600 -0.007 0.000 1.027 550 E CA 0.026 56.422 56.400 -0.006 0.000 0.900 550 E CB -0.029 29.667 29.700 -0.007 0.000 0.993 550 E HN 0.486 nan 8.360 nan 0.000 0.482 551 D N 1.777 122.172 120.400 -0.007 0.000 2.123 551 D HA -0.149 4.492 4.640 0.001 0.000 0.196 551 D C 1.870 178.166 176.300 -0.007 0.000 0.992 551 D CA 1.506 55.502 54.000 -0.007 0.000 0.833 551 D CB -0.108 40.687 40.800 -0.008 0.000 0.954 551 D HN 0.188 nan 8.370 nan 0.000 0.455 552 A N 0.639 123.456 122.820 -0.006 0.000 2.024 552 A HA -0.194 4.126 4.320 0.001 0.000 0.220 552 A C 1.866 179.447 177.584 -0.006 0.000 1.164 552 A CA 1.304 53.338 52.037 -0.006 0.000 0.643 552 A CB -0.289 18.708 19.000 -0.005 0.000 0.806 552 A HN 0.166 nan 8.150 nan 0.000 0.451 553 K N -0.470 119.927 120.400 -0.006 0.000 2.404 553 K HA 0.088 4.408 4.320 0.001 0.000 0.194 553 K C 0.291 176.888 176.600 -0.006 0.000 1.023 553 K CA -0.208 56.075 56.287 -0.005 0.000 1.094 553 K CB 0.235 32.732 32.500 -0.005 0.000 0.841 553 K HN 0.434 nan 8.250 nan 0.000 0.523 554 R N 0.961 121.457 120.500 -0.006 0.000 2.738 554 R HA 0.051 4.391 4.340 0.001 0.000 0.268 554 R C 0.837 177.134 176.300 -0.006 0.000 1.062 554 R CA 0.550 56.646 56.100 -0.006 0.000 1.158 554 R CB 0.377 30.673 30.300 -0.007 0.000 1.046 554 R HN 0.028 nan 8.270 nan 0.000 0.493 555 K N 0.726 121.122 120.400 -0.006 0.000 2.477 555 K HA 0.100 4.421 4.320 0.001 0.000 0.208 555 K C -0.427 176.170 176.600 -0.005 0.000 1.117 555 K CA -0.060 56.224 56.287 -0.005 0.000 1.039 555 K CB 0.910 33.407 32.500 -0.005 0.000 0.937 555 K HN 0.413 nan 8.250 nan 0.000 0.570 556 E N 1.211 121.408 120.200 -0.006 0.000 2.373 556 E HA 0.272 4.622 4.350 0.001 0.000 0.263 556 E C -0.758 175.839 176.600 -0.005 0.000 1.073 556 E CA -0.148 56.249 56.400 -0.005 0.000 0.894 556 E CB 0.669 30.366 29.700 -0.005 0.000 1.008 556 E HN -0.017 nan 8.360 nan 0.000 0.420 557 L N 1.305 122.525 121.223 -0.005 0.000 2.334 557 L HA 0.501 4.841 4.340 0.001 0.000 0.273 557 L C -0.725 176.142 176.870 -0.005 0.000 1.013 557 L CA -1.059 53.778 54.840 -0.006 0.000 0.816 557 L CB 1.517 43.573 42.059 -0.005 0.000 1.278 557 L HN 0.326 nan 8.230 nan 0.000 0.431 558 V N -1.517 118.393 119.914 -0.007 0.000 2.547 558 V HA 0.550 4.671 4.120 0.001 0.000 0.299 558 V C -0.066 176.022 176.094 -0.009 0.000 1.040 558 V CA -0.888 61.407 62.300 -0.008 0.000 0.913 558 V CB 1.331 33.147 31.823 -0.012 0.000 0.992 558 V HN 0.761 nan 8.190 nan 0.000 0.449 559 E N 2.192 122.387 120.200 -0.008 0.000 2.415 559 E HA 0.441 4.792 4.350 0.001 0.000 0.262 559 E C -0.132 176.459 176.600 -0.015 0.000 1.038 559 E CA -0.096 56.298 56.400 -0.009 0.000 0.921 559 E CB 1.560 31.257 29.700 -0.006 0.000 0.950 559 E HN 0.939 nan 8.360 nan 0.000 0.438 560 V N -0.008 119.896 119.914 -0.016 0.000 3.102 560 V HA 0.716 4.837 4.120 0.001 0.000 0.312 560 V C -0.338 175.744 176.094 -0.019 0.000 1.135 560 V CA -1.007 61.280 62.300 -0.021 0.000 1.022 560 V CB 1.460 33.271 31.823 -0.021 0.000 1.056 560 V HN 0.692 nan 8.190 nan 0.000 0.436 561 I N -0.344 120.212 120.570 -0.023 0.000 3.133 561 I HA 0.743 4.913 4.170 0.001 0.000 0.311 561 I C -0.762 175.342 176.117 -0.020 0.000 1.072 561 I CA -0.709 60.580 61.300 -0.020 0.000 1.015 561 I CB 2.407 40.394 38.000 -0.021 0.000 1.233 561 I HN 0.695 nan 8.210 nan 0.000 0.473 562 N N 2.486 121.176 118.700 -0.017 0.000 2.653 562 N HA 0.327 5.067 4.740 0.001 0.000 0.261 562 N C -1.713 173.789 175.510 -0.014 0.000 1.216 562 N CA -0.257 52.784 53.050 -0.016 0.000 0.784 562 N CB 1.218 39.697 38.487 -0.014 0.000 1.327 562 N HN 0.983 nan 8.380 nan 0.000 0.539 563 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 563 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 563 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 563 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481