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 1t3w_1_B DATA FIRST_RESID 447 DATA SEQUENCE KRTTXRILIG LLVQNPELAT LVPPLENLDE NKLPGLGLFR ELVNTCLSQP DATA SEQUENCE GLTTGQLLEH YRGTNNAATL EKLSXWDDIA DKNIAEQTFT DSLNHXFDSL DATA SEQUENCE LELRQEELIA RERTHGLSNE ERLELWTLNQ ELAKK 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 447 K HA 0.000 nan 4.320 nan 0.000 0.191 447 K C 0.000 176.437 176.600 -0.271 0.000 0.988 447 K CA 0.000 55.858 56.287 -0.715 0.000 0.838 447 K CB 0.000 31.856 32.500 -1.074 0.000 1.064 448 R N 0.639 121.095 120.500 -0.074 0.000 1.222 448 R HA 0.398 4.727 4.340 -0.018 0.000 0.089 448 R C -0.172 176.159 176.300 0.052 0.000 1.314 448 R CA 0.451 56.575 56.100 0.040 0.000 2.025 448 R CB -0.431 29.945 30.300 0.126 0.000 0.991 448 R HN -0.007 nan 8.270 nan 0.000 0.686 449 T N 0.813 115.415 114.554 0.079 0.000 2.856 449 T HA -0.022 4.317 4.350 -0.018 0.000 0.329 449 T C 0.615 175.337 174.700 0.036 0.000 1.094 449 T CA 0.498 62.625 62.100 0.044 0.000 1.112 449 T CB 0.381 69.272 68.868 0.038 0.000 1.009 449 T HN 0.531 nan 8.240 nan 0.000 0.550 453 I N 0.231 120.895 120.570 0.157 0.000 2.315 453 I HA -0.095 4.064 4.170 -0.018 0.000 0.248 453 I C 1.765 177.926 176.117 0.073 0.000 1.117 453 I CA 1.543 62.937 61.300 0.156 0.000 1.404 453 I CB -0.171 37.892 38.000 0.104 0.000 1.071 453 I HN 0.064 nan 8.210 nan 0.000 0.419 454 L N 0.316 121.525 121.223 -0.023 0.000 2.046 454 L HA -0.146 4.183 4.340 -0.018 0.000 0.208 454 L C 2.607 179.532 176.870 0.093 0.000 1.077 454 L CA 1.538 56.333 54.840 -0.075 0.000 0.747 454 L CB -0.495 41.292 42.059 -0.453 0.000 0.896 454 L HN 0.301 nan 8.230 nan 0.000 0.432 455 I N -0.566 120.053 120.570 0.083 0.000 2.163 455 I HA -0.192 3.967 4.170 -0.018 0.000 0.240 455 I C 2.639 178.796 176.117 0.067 0.000 1.081 455 I CA 1.493 62.884 61.300 0.152 0.000 1.353 455 I CB -0.872 37.164 38.000 0.061 0.000 1.054 455 I HN 0.232 nan 8.210 nan 0.000 0.407 456 G N 0.971 109.788 108.800 0.028 0.000 2.446 456 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.217 456 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.217 456 G C 1.716 176.659 174.900 0.071 0.000 1.168 456 G CA 0.723 45.839 45.100 0.026 0.000 0.771 456 G HN 0.256 nan 8.290 nan 0.000 0.551 457 L N -0.119 121.165 121.223 0.100 0.000 2.012 457 L HA -0.062 4.267 4.340 -0.018 0.000 0.210 457 L C 2.805 179.726 176.870 0.085 0.000 1.073 457 L CA 0.749 55.644 54.840 0.092 0.000 0.748 457 L CB -0.416 41.698 42.059 0.092 0.000 0.891 457 L HN 0.178 nan 8.230 nan 0.000 0.431 458 L N -0.491 120.801 121.223 0.115 0.000 2.083 458 L HA -0.182 4.147 4.340 -0.018 0.000 0.209 458 L C 2.500 179.390 176.870 0.034 0.000 1.083 458 L CA 1.319 56.214 54.840 0.092 0.000 0.752 458 L CB -0.100 42.038 42.059 0.132 0.000 0.899 458 L HN 0.090 nan 8.230 nan 0.000 0.433 459 V N -0.052 119.872 119.914 0.016 0.000 2.343 459 V HA -0.308 3.801 4.120 -0.018 0.000 0.247 459 V C 2.448 178.539 176.094 -0.004 0.000 1.051 459 V CA 1.756 64.043 62.300 -0.022 0.000 1.036 459 V CB -0.388 31.401 31.823 -0.057 0.000 0.654 459 V HN 0.545 nan 8.190 nan 0.000 0.451 460 Q N -0.134 119.675 119.800 0.015 0.000 2.245 460 Q HA 0.034 4.363 4.340 -0.018 0.000 0.201 460 Q C 0.258 176.273 176.000 0.025 0.000 0.955 460 Q CA 0.679 56.495 55.803 0.023 0.000 0.870 460 Q CB 0.129 28.890 28.738 0.039 0.000 0.945 460 Q HN 0.649 nan 8.270 nan 0.000 0.461 461 N N 0.733 119.452 118.700 0.031 0.000 2.790 461 N HA 0.137 4.866 4.740 -0.018 0.000 0.256 461 N C -2.406 173.120 175.510 0.027 0.000 1.409 461 N CA -0.973 52.095 53.050 0.030 0.000 0.799 461 N CB 1.376 39.885 38.487 0.037 0.000 1.170 461 N HN 0.023 nan 8.380 nan 0.000 0.507 462 P HA -0.179 nan 4.420 nan 0.000 0.220 462 P C 0.573 177.880 177.300 0.012 0.000 1.144 462 P CA 1.453 64.560 63.100 0.013 0.000 0.800 462 P CB 0.372 32.082 31.700 0.016 0.000 0.772 463 E N -0.056 120.154 120.200 0.017 0.000 2.418 463 E HA -0.054 4.285 4.350 -0.018 0.000 0.197 463 E C 1.989 178.601 176.600 0.019 0.000 1.026 463 E CA 0.415 56.824 56.400 0.016 0.000 0.862 463 E CB -1.269 28.441 29.700 0.017 0.000 0.799 463 E HN 0.272 nan 8.360 nan 0.000 0.518 464 L N 0.510 121.749 121.223 0.027 0.000 2.362 464 L HA -0.053 4.276 4.340 -0.018 0.000 0.219 464 L C 2.268 179.159 176.870 0.036 0.000 1.134 464 L CA 0.658 55.522 54.840 0.040 0.000 0.807 464 L CB -0.456 41.639 42.059 0.061 0.000 0.927 464 L HN 0.252 nan 8.230 nan 0.000 0.447 465 A N -0.136 122.688 122.820 0.007 0.000 2.024 465 A HA -0.207 4.102 4.320 -0.018 0.000 0.220 465 A C 2.277 179.855 177.584 -0.009 0.000 1.164 465 A CA 2.235 54.257 52.037 -0.026 0.000 0.643 465 A CB -0.732 18.238 19.000 -0.051 0.000 0.806 465 A HN 0.399 nan 8.150 nan 0.000 0.451 466 T N 0.164 114.721 114.554 0.005 0.000 2.962 466 T HA 0.012 4.351 4.350 -0.018 0.000 0.270 466 T C 1.471 176.183 174.700 0.020 0.000 1.088 466 T CA 1.130 63.235 62.100 0.009 0.000 1.127 466 T CB -0.250 68.625 68.868 0.010 0.000 0.883 466 T HN 0.420 nan 8.240 nan 0.000 0.493 467 L N 0.820 122.063 121.223 0.033 0.000 2.509 467 L HA 0.154 4.483 4.340 -0.018 0.000 0.222 467 L C 0.402 177.309 176.870 0.061 0.000 1.123 467 L CA -0.054 54.813 54.840 0.045 0.000 0.856 467 L CB -0.088 42.002 42.059 0.052 0.000 0.985 467 L HN 0.071 nan 8.230 nan 0.000 0.456 468 V N 1.713 121.668 119.914 0.069 0.000 2.479 468 V HA 0.104 4.213 4.120 -0.018 0.000 0.281 468 V C -1.653 174.481 176.094 0.067 0.000 1.031 468 V CA -1.266 61.094 62.300 0.101 0.000 1.038 468 V CB -0.009 31.875 31.823 0.102 0.000 0.981 468 V HN 0.088 nan 8.190 nan 0.000 0.478 469 P HA 0.281 nan 4.420 nan 0.000 0.273 469 P C -2.578 174.752 177.300 0.049 0.000 1.250 469 P CA -1.339 61.792 63.100 0.051 0.000 0.793 469 P CB -0.399 31.330 31.700 0.049 0.000 1.011 470 P HA 0.096 nan 4.420 nan 0.000 0.266 470 P C -0.321 177.003 177.300 0.040 0.000 1.195 470 P CA 0.593 63.711 63.100 0.030 0.000 0.768 470 P CB 0.200 31.913 31.700 0.021 0.000 0.838 471 L N 1.799 123.047 121.223 0.042 0.000 3.255 471 L HA 0.199 4.528 4.340 -0.018 0.000 0.293 471 L C 0.709 177.602 176.870 0.038 0.000 1.302 471 L CA -0.246 54.626 54.840 0.052 0.000 0.977 471 L CB 0.119 42.227 42.059 0.082 0.000 1.390 471 L HN 0.312 nan 8.230 nan 0.000 0.588 472 E N 0.073 120.289 120.200 0.027 0.000 2.322 472 E HA 0.199 4.538 4.350 -0.018 0.000 0.257 472 E C 0.207 176.818 176.600 0.019 0.000 1.155 472 E CA -0.422 55.990 56.400 0.020 0.000 0.936 472 E CB 0.487 30.196 29.700 0.015 0.000 1.130 472 E HN 0.190 nan 8.360 nan 0.000 0.465 473 N N -1.270 117.439 118.700 0.016 0.000 2.713 473 N HA -0.235 4.494 4.740 -0.018 0.000 0.251 473 N C -0.544 174.976 175.510 0.016 0.000 1.117 473 N CA 0.912 53.970 53.050 0.014 0.000 0.770 473 N CB -1.543 36.951 38.487 0.012 0.000 1.137 473 N HN 0.262 nan 8.380 nan 0.000 0.566 474 L N -3.556 117.678 121.223 0.019 0.000 2.391 474 L HA 0.729 5.057 4.340 -0.018 0.000 0.266 474 L C 0.170 177.052 176.870 0.020 0.000 1.035 474 L CA -0.823 54.029 54.840 0.020 0.000 0.877 474 L CB 0.612 42.686 42.059 0.025 0.000 1.504 474 L HN -0.214 nan 8.230 nan 0.000 0.503 475 D N -0.619 119.793 120.400 0.021 0.000 2.438 475 D HA 0.185 4.814 4.640 -0.018 0.000 0.257 475 D C 0.477 176.791 176.300 0.024 0.000 1.148 475 D CA -0.164 53.847 54.000 0.019 0.000 0.902 475 D CB 1.274 42.083 40.800 0.015 0.000 1.062 475 D HN 0.674 nan 8.370 nan 0.000 0.518 476 E N 1.190 121.407 120.200 0.028 0.000 2.253 476 E HA -0.221 4.118 4.350 -0.018 0.000 0.202 476 E C 1.032 177.651 176.600 0.032 0.000 1.014 476 E CA 1.161 57.583 56.400 0.036 0.000 0.823 476 E CB 0.239 29.962 29.700 0.038 0.000 0.736 476 E HN 0.424 nan 8.360 nan 0.000 0.478 477 N N -0.770 117.945 118.700 0.024 0.000 2.282 477 N HA 0.027 4.756 4.740 -0.018 0.000 0.240 477 N C 0.550 176.070 175.510 0.016 0.000 1.182 477 N CA -0.011 53.052 53.050 0.021 0.000 0.874 477 N CB 0.432 38.931 38.487 0.019 0.000 1.126 477 N HN -0.053 nan 8.380 nan 0.000 0.516 478 K N 0.195 120.604 120.400 0.016 0.000 2.418 478 K HA 0.158 4.467 4.320 -0.018 0.000 0.195 478 K C -0.007 176.599 176.600 0.011 0.000 1.035 478 K CA 0.389 56.683 56.287 0.012 0.000 1.003 478 K CB 0.200 32.707 32.500 0.011 0.000 0.793 478 K HN 0.342 nan 8.250 nan 0.000 0.494 479 L N 0.014 121.245 121.223 0.013 0.000 2.491 479 L HA 0.477 4.806 4.340 -0.018 0.000 0.267 479 L C -2.847 174.031 176.870 0.013 0.000 0.971 479 L CA -2.131 52.715 54.840 0.009 0.000 0.857 479 L CB 1.575 43.635 42.059 0.002 0.000 1.226 479 L HN -0.206 nan 8.230 nan 0.000 0.408 480 P HA 0.127 nan 4.420 nan 0.000 0.263 480 P C 0.951 178.260 177.300 0.015 0.000 1.168 480 P CA 1.507 64.615 63.100 0.014 0.000 0.759 480 P CB 0.762 32.469 31.700 0.012 0.000 0.782 481 G N 1.885 110.701 108.800 0.026 0.000 2.284 481 G HA2 -0.361 3.588 3.960 -0.018 0.000 0.247 481 G HA3 -0.361 3.588 3.960 -0.018 0.000 0.247 481 G C 0.734 175.683 174.900 0.081 0.000 1.012 481 G CA 0.308 45.431 45.100 0.038 0.000 0.618 481 G HN 0.566 nan 8.290 nan 0.000 0.521 482 L N 2.055 123.320 121.223 0.069 0.000 2.042 482 L HA 0.258 4.587 4.340 -0.018 0.000 0.210 482 L C 2.730 179.686 176.870 0.143 0.000 1.076 482 L CA 3.267 58.177 54.840 0.116 0.000 0.749 482 L CB -1.032 41.071 42.059 0.074 0.000 0.893 482 L HN 0.458 nan 8.230 nan 0.000 0.432 483 G N -0.379 108.476 108.800 0.091 0.000 2.480 483 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.216 483 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.216 483 G C 1.654 176.604 174.900 0.083 0.000 1.200 483 G CA 0.982 46.127 45.100 0.075 0.000 0.782 483 G HN 0.401 nan 8.290 nan 0.000 0.554 484 L N -0.710 120.563 121.223 0.084 0.000 1.978 484 L HA -0.162 4.167 4.340 -0.018 0.000 0.218 484 L C 2.649 179.573 176.870 0.090 0.000 1.075 484 L CA 2.245 57.130 54.840 0.074 0.000 0.767 484 L CB -0.440 41.650 42.059 0.051 0.000 0.890 484 L HN 0.299 nan 8.230 nan 0.000 0.434 485 F N 0.511 120.451 119.950 -0.016 0.000 2.126 485 F HA -0.259 4.257 4.527 -0.019 0.000 0.299 485 F C 2.754 178.554 175.800 0.001 0.000 1.096 485 F CA 1.582 59.572 58.000 -0.016 0.000 1.255 485 F CB -0.298 38.696 39.000 -0.010 0.000 0.997 485 F HN -0.023 nan 8.300 nan 0.000 0.479 486 R N 0.272 120.779 120.500 0.012 0.000 2.096 486 R HA -0.147 4.182 4.340 -0.018 0.000 0.235 486 R C 2.271 178.512 176.300 -0.099 0.000 1.127 486 R CA 1.244 57.296 56.100 -0.079 0.000 0.968 486 R CB -0.774 29.544 30.300 0.029 0.000 0.861 486 R HN 0.375 nan 8.270 nan 0.000 0.440 487 E N 1.135 121.319 120.200 -0.028 0.000 2.023 487 E HA -0.167 4.172 4.350 -0.018 0.000 0.196 487 E C 2.191 178.795 176.600 0.007 0.000 1.003 487 E CA 1.221 57.632 56.400 0.019 0.000 0.809 487 E CB -0.201 29.557 29.700 0.097 0.000 0.755 487 E HN 0.246 nan 8.360 nan 0.000 0.449 488 L N 0.221 121.412 121.223 -0.054 0.000 2.043 488 L HA -0.225 4.104 4.340 -0.018 0.000 0.212 488 L C 2.705 179.480 176.870 -0.158 0.000 1.075 488 L CA 1.014 55.794 54.840 -0.099 0.000 0.752 488 L CB -0.680 41.272 42.059 -0.179 0.000 0.891 488 L HN 0.005 nan 8.230 nan 0.000 0.432 489 V N 0.237 119.963 119.914 -0.314 0.000 2.332 489 V HA -0.305 3.804 4.120 -0.018 0.000 0.248 489 V C 2.425 178.435 176.094 -0.140 0.000 1.055 489 V CA 2.103 64.230 62.300 -0.287 0.000 1.038 489 V CB -0.784 30.797 31.823 -0.403 0.000 0.651 489 V HN 0.578 nan 8.190 nan 0.000 0.450 490 N N 0.229 118.866 118.700 -0.106 0.000 2.142 490 N HA -0.156 4.573 4.740 -0.018 0.000 0.186 490 N C 1.804 177.286 175.510 -0.047 0.000 1.023 490 N CA 2.207 55.220 53.050 -0.063 0.000 0.852 490 N CB -0.134 38.324 38.487 -0.048 0.000 0.998 490 N HN 0.528 nan 8.380 nan 0.000 0.424 491 T N 0.685 115.225 114.554 -0.022 0.000 2.643 491 T HA -0.098 4.241 4.350 -0.018 0.000 0.264 491 T C 2.266 176.969 174.700 0.005 0.000 1.045 491 T CA 1.387 63.481 62.100 -0.008 0.000 1.155 491 T CB -0.720 68.211 68.868 0.106 0.000 0.863 491 T HN 0.347 nan 8.240 nan 0.000 0.420 492 C N 1.319 120.627 119.300 0.012 0.000 2.376 492 C HA -0.056 4.392 4.460 -0.018 0.000 0.275 492 C C 2.697 177.684 174.990 -0.004 0.000 1.200 492 C CA 0.501 59.525 59.018 0.010 0.000 1.756 492 C CB -1.545 26.185 27.740 -0.016 0.000 2.050 492 C HN 0.507 nan 8.230 nan 0.000 0.460 493 L N 1.565 122.773 121.223 -0.026 0.000 2.450 493 L HA -0.103 4.226 4.340 -0.018 0.000 0.224 493 L C 2.428 179.286 176.870 -0.019 0.000 1.149 493 L CA 1.631 56.457 54.840 -0.023 0.000 0.816 493 L CB -0.421 41.618 42.059 -0.033 0.000 0.932 493 L HN 0.599 nan 8.230 nan 0.000 0.449 494 S N -2.186 113.501 115.700 -0.022 0.000 2.535 494 S HA -0.035 4.424 4.470 -0.018 0.000 0.214 494 S C 1.014 175.606 174.600 -0.012 0.000 0.980 494 S CA -0.286 57.897 58.200 -0.028 0.000 0.907 494 S CB 0.286 63.453 63.200 -0.055 0.000 0.790 494 S HN 0.441 nan 8.310 nan 0.000 0.510 495 Q N 1.888 121.694 119.800 0.010 0.000 3.075 495 Q HA 0.357 4.686 4.340 -0.018 0.000 0.318 495 Q C -2.954 173.064 176.000 0.030 0.000 0.907 495 Q CA -2.282 53.542 55.803 0.035 0.000 0.882 495 Q CB 1.175 29.966 28.738 0.089 0.000 1.386 495 Q HN 0.244 nan 8.270 nan 0.000 0.408 496 P HA 0.045 nan 4.420 nan 0.000 0.261 496 P C 0.636 177.946 177.300 0.016 0.000 1.203 496 P CA 1.277 64.384 63.100 0.013 0.000 0.767 496 P CB 0.794 32.498 31.700 0.007 0.000 0.785 497 G N 2.442 111.252 108.800 0.017 0.000 2.307 497 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.210 497 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.210 497 G C -0.026 174.886 174.900 0.020 0.000 1.005 497 G CA -0.274 44.836 45.100 0.016 0.000 0.634 497 G HN 0.644 nan 8.290 nan 0.000 0.496 498 L N 2.615 123.856 121.223 0.029 0.000 2.870 498 L HA 0.356 4.684 4.340 -0.018 0.000 0.330 498 L C 0.975 177.858 176.870 0.021 0.000 1.240 498 L CA 1.719 56.580 54.840 0.035 0.000 0.847 498 L CB -0.182 41.913 42.059 0.059 0.000 1.111 498 L HN 1.112 nan 8.230 nan 0.000 0.542 499 T N 0.683 115.244 114.554 0.011 0.000 2.950 499 T HA 0.414 4.753 4.350 -0.018 0.000 0.288 499 T C 1.125 175.824 174.700 -0.001 0.000 1.035 499 T CA 0.032 62.134 62.100 0.004 0.000 1.028 499 T CB 1.260 70.127 68.868 -0.003 0.000 1.109 499 T HN 0.645 nan 8.240 nan 0.000 0.514 500 T N 1.351 115.904 114.554 -0.003 0.000 2.737 500 T HA -0.013 4.325 4.350 -0.018 0.000 0.269 500 T C 2.098 176.787 174.700 -0.019 0.000 1.040 500 T CA 1.999 64.094 62.100 -0.008 0.000 1.142 500 T CB -0.942 67.922 68.868 -0.007 0.000 0.861 500 T HN 0.861 nan 8.240 nan 0.000 0.456 501 G N 1.142 109.928 108.800 -0.023 0.000 2.394 501 G HA2 -0.157 3.792 3.960 -0.018 0.000 0.215 501 G HA3 -0.157 3.792 3.960 -0.018 0.000 0.215 501 G C 1.511 176.376 174.900 -0.058 0.000 1.165 501 G CA 0.435 45.516 45.100 -0.032 0.000 0.784 501 G HN 0.570 nan 8.290 nan 0.000 0.535 502 Q N 0.032 119.790 119.800 -0.071 0.000 2.079 502 Q HA 0.074 4.403 4.340 -0.018 0.000 0.200 502 Q C 2.468 178.335 176.000 -0.220 0.000 0.974 502 Q CA 0.641 56.353 55.803 -0.152 0.000 0.840 502 Q CB -0.490 28.178 28.738 -0.117 0.000 0.898 502 Q HN 0.372 nan 8.270 nan 0.000 0.430 503 L N 1.041 122.236 121.223 -0.047 0.000 2.012 503 L HA -0.164 4.165 4.340 -0.018 0.000 0.210 503 L C 2.267 179.209 176.870 0.121 0.000 1.073 503 L CA 1.422 56.317 54.840 0.093 0.000 0.748 503 L CB -0.320 41.779 42.059 0.066 0.000 0.891 503 L HN 0.331 nan 8.230 nan 0.000 0.431 504 L N -0.528 120.711 121.223 0.027 0.000 2.265 504 L HA -0.193 4.136 4.340 -0.018 0.000 0.215 504 L C 2.578 179.497 176.870 0.082 0.000 1.117 504 L CA 0.749 55.613 54.840 0.041 0.000 0.782 504 L CB -0.535 41.517 42.059 -0.013 0.000 0.914 504 L HN 0.367 nan 8.230 nan 0.000 0.441 505 E N -0.065 120.125 120.200 -0.017 0.000 2.150 505 E HA -0.217 4.122 4.350 -0.018 0.000 0.193 505 E C 1.781 178.378 176.600 -0.005 0.000 0.985 505 E CA 1.046 57.409 56.400 -0.062 0.000 0.814 505 E CB 0.033 29.627 29.700 -0.176 0.000 0.752 505 E HN 0.542 nan 8.360 nan 0.000 0.466 506 H N -1.344 117.792 119.070 0.110 0.000 2.563 506 H HA -0.065 4.479 4.556 -0.019 0.000 0.272 506 H C 0.277 175.453 175.328 -0.254 0.000 1.005 506 H CA 0.670 56.691 56.048 -0.046 0.000 1.171 506 H CB -0.120 29.613 29.762 -0.048 0.000 1.351 506 H HN 0.274 nan 8.280 nan 0.000 0.602 507 Y N -0.363 119.986 120.300 0.080 0.000 2.706 507 Y HA 0.225 4.764 4.550 -0.018 0.000 0.255 507 Y C 0.906 176.816 175.900 0.016 0.000 1.163 507 Y CA -0.512 57.612 58.100 0.040 0.000 1.174 507 Y CB 0.648 39.123 38.460 0.025 0.000 1.200 507 Y HN -0.172 nan 8.280 nan 0.000 0.544 508 R N 0.571 121.125 120.500 0.090 0.000 2.537 508 R HA 0.295 4.624 4.340 -0.018 0.000 0.280 508 R C 1.201 177.520 176.300 0.032 0.000 1.058 508 R CA 1.191 57.322 56.100 0.052 0.000 1.057 508 R CB 0.188 30.504 30.300 0.027 0.000 0.973 508 R HN 0.587 nan 8.270 nan 0.000 0.438 509 G N 2.385 111.203 108.800 0.030 0.000 2.179 509 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.257 509 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.257 509 G C 0.028 174.941 174.900 0.022 0.000 1.010 509 G CA 0.620 45.731 45.100 0.019 0.000 0.736 509 G HN 0.604 nan 8.290 nan 0.000 0.513 510 T N -0.435 114.144 114.554 0.041 0.000 2.888 510 T HA 0.437 4.776 4.350 -0.018 0.000 0.284 510 T C 1.253 175.986 174.700 0.055 0.000 1.017 510 T CA -0.131 62.000 62.100 0.050 0.000 1.022 510 T CB 1.225 70.145 68.868 0.088 0.000 1.013 510 T HN 0.122 nan 8.240 nan 0.000 0.465 511 N N 2.043 120.771 118.700 0.046 0.000 2.493 511 N HA -0.104 4.625 4.740 -0.018 0.000 0.191 511 N C 1.245 176.780 175.510 0.042 0.000 1.041 511 N CA 1.084 54.157 53.050 0.038 0.000 0.904 511 N CB 0.089 38.597 38.487 0.035 0.000 0.948 511 N HN 0.378 nan 8.380 nan 0.000 0.446 512 N N -1.057 117.686 118.700 0.072 0.000 2.463 512 N HA 0.155 4.884 4.740 -0.018 0.000 0.183 512 N C 1.469 176.989 175.510 0.017 0.000 1.064 512 N CA 0.659 53.741 53.050 0.053 0.000 0.879 512 N CB -0.353 38.200 38.487 0.111 0.000 1.148 512 N HN 0.140 nan 8.380 nan 0.000 0.451 513 A N 1.672 124.527 122.820 0.058 0.000 1.940 513 A HA -0.221 4.088 4.320 -0.018 0.000 0.221 513 A C 2.335 179.908 177.584 -0.017 0.000 1.190 513 A CA 2.411 54.468 52.037 0.033 0.000 0.647 513 A CB -0.899 18.134 19.000 0.055 0.000 0.821 513 A HN 0.328 nan 8.150 nan 0.000 0.457 514 A N -1.610 121.201 122.820 -0.016 0.000 1.835 514 A HA -0.119 4.190 4.320 -0.018 0.000 0.215 514 A C 2.334 179.876 177.584 -0.069 0.000 1.199 514 A CA 2.473 54.490 52.037 -0.033 0.000 0.615 514 A CB -1.514 17.474 19.000 -0.019 0.000 0.838 514 A HN 0.442 nan 8.150 nan 0.000 0.444 515 T N -0.028 114.481 114.554 -0.075 0.000 2.699 515 T HA -0.160 4.179 4.350 -0.018 0.000 0.268 515 T C 1.751 176.344 174.700 -0.178 0.000 1.036 515 T CA 1.729 63.756 62.100 -0.122 0.000 1.147 515 T CB -0.350 68.460 68.868 -0.095 0.000 0.862 515 T HN 0.188 nan 8.240 nan 0.000 0.446 516 L N 0.754 121.885 121.223 -0.153 0.000 2.201 516 L HA 0.027 4.356 4.340 -0.018 0.000 0.212 516 L C 2.374 179.141 176.870 -0.171 0.000 1.105 516 L CA 1.591 56.320 54.840 -0.185 0.000 0.775 516 L CB -0.652 41.284 42.059 -0.205 0.000 0.913 516 L HN 0.291 nan 8.230 nan 0.000 0.440 517 E N -0.567 119.554 120.200 -0.132 0.000 2.076 517 E HA -0.228 4.111 4.350 -0.018 0.000 0.190 517 E C 2.198 178.711 176.600 -0.145 0.000 0.979 517 E CA 1.004 57.340 56.400 -0.107 0.000 0.807 517 E CB -0.014 29.648 29.700 -0.063 0.000 0.761 517 E HN 0.165 nan 8.360 nan 0.000 0.454 518 K N 0.463 120.751 120.400 -0.186 0.000 2.032 518 K HA -0.088 4.221 4.320 -0.018 0.000 0.209 518 K C 1.945 178.227 176.600 -0.530 0.000 1.048 518 K CA 1.698 57.834 56.287 -0.252 0.000 0.927 518 K CB -0.383 31.985 32.500 -0.220 0.000 0.712 518 K HN 0.254 nan 8.250 nan 0.000 0.441 519 L N 0.460 121.296 121.223 -0.645 0.000 2.217 519 L HA -0.013 4.316 4.340 -0.018 0.000 0.211 519 L C 1.619 178.280 176.870 -0.350 0.000 1.107 519 L CA 0.275 54.623 54.840 -0.820 0.000 0.783 519 L CB -0.677 41.002 42.059 -0.633 0.000 0.919 519 L HN 0.189 nan 8.230 nan 0.000 0.442 523 D N -1.257 119.235 120.400 0.153 0.000 2.441 523 D HA 0.122 4.751 4.640 -0.018 0.000 0.210 523 D C 0.375 176.689 176.300 0.023 0.000 1.102 523 D CA 0.218 54.263 54.000 0.075 0.000 0.840 523 D CB 0.379 41.209 40.800 0.051 0.000 0.990 523 D HN 0.147 nan 8.370 nan 0.000 0.505 524 D N -0.191 120.195 120.400 -0.023 0.000 2.894 524 D HA 0.287 4.916 4.640 -0.018 0.000 0.273 524 D C 1.099 177.371 176.300 -0.046 0.000 1.328 524 D CA -0.059 53.910 54.000 -0.052 0.000 0.845 524 D CB 0.158 40.898 40.800 -0.100 0.000 1.072 524 D HN 0.168 nan 8.370 nan 0.000 0.484 525 I N -0.299 120.278 120.570 0.012 0.000 2.494 525 I HA 0.122 4.281 4.170 -0.018 0.000 0.250 525 I C 1.305 177.436 176.117 0.022 0.000 1.112 525 I CA -0.063 61.258 61.300 0.036 0.000 1.438 525 I CB -0.260 37.807 38.000 0.111 0.000 1.111 525 I HN 0.069 nan 8.210 nan 0.000 0.431 526 A N 2.289 125.123 122.820 0.024 0.000 2.545 526 A HA -0.068 4.241 4.320 -0.018 0.000 0.253 526 A C -0.032 177.553 177.584 0.002 0.000 1.074 526 A CA 0.102 52.150 52.037 0.018 0.000 0.760 526 A CB -0.294 18.717 19.000 0.020 0.000 1.005 526 A HN 0.273 nan 8.150 nan 0.000 0.506 527 D N 2.439 122.841 120.400 0.004 0.000 2.363 527 D HA 0.075 4.704 4.640 -0.018 0.000 0.263 527 D C 1.138 177.435 176.300 -0.005 0.000 1.258 527 D CA 0.290 54.288 54.000 -0.005 0.000 0.907 527 D CB 0.665 41.464 40.800 -0.001 0.000 1.107 527 D HN 0.547 nan 8.370 nan 0.000 0.495 528 K N 2.587 122.978 120.400 -0.016 0.000 2.113 528 K HA -0.167 4.142 4.320 -0.018 0.000 0.208 528 K C 1.505 178.097 176.600 -0.013 0.000 1.047 528 K CA 1.048 57.323 56.287 -0.020 0.000 0.928 528 K CB 0.161 32.642 32.500 -0.031 0.000 0.716 528 K HN 0.400 nan 8.250 nan 0.000 0.446 529 N N 0.590 119.285 118.700 -0.009 0.000 2.205 529 N HA -0.151 4.578 4.740 -0.018 0.000 0.186 529 N C 1.622 177.139 175.510 0.013 0.000 1.015 529 N CA 1.190 54.239 53.050 -0.001 0.000 0.862 529 N CB -0.091 38.394 38.487 -0.003 0.000 0.986 529 N HN 0.276 nan 8.380 nan 0.000 0.429 530 I N 0.565 121.144 120.570 0.015 0.000 2.617 530 I HA -0.080 4.079 4.170 -0.018 0.000 0.256 530 I C 2.266 178.408 176.117 0.041 0.000 1.167 530 I CA 0.294 61.610 61.300 0.028 0.000 1.469 530 I CB -0.291 37.724 38.000 0.025 0.000 1.098 530 I HN 0.011 nan 8.210 nan 0.000 0.436 531 A N 0.971 123.809 122.820 0.030 0.000 1.845 531 A HA -0.235 4.074 4.320 -0.018 0.000 0.215 531 A C 2.271 179.895 177.584 0.067 0.000 1.195 531 A CA 1.665 53.724 52.037 0.038 0.000 0.616 531 A CB -0.655 18.346 19.000 0.002 0.000 0.832 531 A HN 0.365 nan 8.150 nan 0.000 0.443 532 E N -1.197 119.026 120.200 0.040 0.000 2.049 532 E HA -0.305 4.034 4.350 -0.018 0.000 0.198 532 E C 2.317 178.995 176.600 0.130 0.000 1.007 532 E CA 1.780 58.223 56.400 0.071 0.000 0.809 532 E CB -0.145 29.573 29.700 0.031 0.000 0.749 532 E HN 0.621 nan 8.360 nan 0.000 0.450 533 Q N 0.151 120.001 119.800 0.083 0.000 2.124 533 Q HA -0.115 4.214 4.340 -0.018 0.000 0.202 533 Q C 1.969 178.024 176.000 0.091 0.000 0.977 533 Q CA 1.977 57.823 55.803 0.072 0.000 0.850 533 Q CB -0.397 28.367 28.738 0.044 0.000 0.901 533 Q HN 0.141 nan 8.270 nan 0.000 0.429 534 T N 0.115 114.735 114.554 0.111 0.000 2.821 534 T HA -0.083 4.256 4.350 -0.018 0.000 0.267 534 T C 1.227 176.022 174.700 0.159 0.000 1.046 534 T CA 1.040 63.211 62.100 0.119 0.000 1.139 534 T CB -0.428 68.506 68.868 0.110 0.000 0.871 534 T HN 0.307 nan 8.240 nan 0.000 0.454 535 F N 2.121 122.089 119.950 0.029 0.000 2.051 535 F HA -0.158 4.358 4.527 -0.018 0.000 0.296 535 F C 2.603 178.422 175.800 0.032 0.000 1.122 535 F CA 1.492 59.512 58.000 0.033 0.000 1.201 535 F CB -0.950 38.064 39.000 0.024 0.000 0.978 535 F HN 0.039 nan 8.300 nan 0.000 0.472 536 T N 0.176 114.809 114.554 0.131 0.000 2.699 536 T HA -0.212 4.127 4.350 -0.018 0.000 0.268 536 T C 1.465 176.127 174.700 -0.063 0.000 1.036 536 T CA 1.788 63.892 62.100 0.008 0.000 1.147 536 T CB -0.442 68.459 68.868 0.054 0.000 0.862 536 T HN 0.279 nan 8.240 nan 0.000 0.446 537 D N 0.703 121.086 120.400 -0.028 0.000 2.178 537 D HA 0.001 4.630 4.640 -0.018 0.000 0.202 537 D C 2.399 178.656 176.300 -0.071 0.000 0.974 537 D CA 0.733 54.687 54.000 -0.077 0.000 0.841 537 D CB -0.261 40.532 40.800 -0.011 0.000 0.953 537 D HN 0.291 nan 8.370 nan 0.000 0.478 538 S N 0.556 116.253 115.700 -0.005 0.000 2.357 538 S HA -0.070 4.389 4.470 -0.018 0.000 0.221 538 S C 1.909 176.491 174.600 -0.030 0.000 1.031 538 S CA 0.089 58.313 58.200 0.040 0.000 0.982 538 S CB -0.109 63.088 63.200 -0.005 0.000 0.853 538 S HN 0.079 nan 8.310 nan 0.000 0.458 539 L N 2.900 124.022 121.223 -0.168 0.000 2.030 539 L HA -0.215 4.114 4.340 -0.018 0.000 0.222 539 L C 1.859 178.784 176.870 0.091 0.000 1.082 539 L CA 1.775 56.568 54.840 -0.078 0.000 0.785 539 L CB -1.427 40.516 42.059 -0.192 0.000 0.895 539 L HN 0.254 nan 8.230 nan 0.000 0.439 540 N N -1.961 116.713 118.700 -0.044 0.000 2.309 540 N HA -0.105 4.624 4.740 -0.018 0.000 0.182 540 N C 0.918 176.409 175.510 -0.032 0.000 1.018 540 N CA 0.579 53.591 53.050 -0.063 0.000 0.876 540 N CB -0.316 38.058 38.487 -0.188 0.000 0.972 540 N HN 0.433 nan 8.380 nan 0.000 0.434 544 D N 0.333 120.820 120.400 0.144 0.000 2.097 544 D HA -0.098 4.531 4.640 -0.018 0.000 0.197 544 D C 2.178 178.505 176.300 0.045 0.000 0.984 544 D CA 2.021 56.074 54.000 0.087 0.000 0.826 544 D CB -0.313 40.547 40.800 0.099 0.000 0.973 544 D HN 0.065 nan 8.370 nan 0.000 0.460 545 S N -0.116 115.603 115.700 0.032 0.000 2.365 545 S HA -0.139 4.320 4.470 -0.018 0.000 0.225 545 S C 2.074 176.655 174.600 -0.032 0.000 1.039 545 S CA 0.765 58.962 58.200 -0.005 0.000 1.033 545 S CB -0.305 62.884 63.200 -0.019 0.000 0.887 545 S HN 0.221 nan 8.310 nan 0.000 0.447 546 L N 0.744 121.926 121.223 -0.067 0.000 2.093 546 L HA -0.049 4.280 4.340 -0.018 0.000 0.208 546 L C 2.244 179.089 176.870 -0.042 0.000 1.085 546 L CA 0.877 55.662 54.840 -0.093 0.000 0.755 546 L CB -0.420 41.517 42.059 -0.204 0.000 0.904 546 L HN 0.290 nan 8.230 nan 0.000 0.435 547 L N -0.536 120.683 121.223 -0.006 0.000 2.083 547 L HA -0.227 4.102 4.340 -0.018 0.000 0.209 547 L C 2.481 179.350 176.870 -0.001 0.000 1.083 547 L CA 1.181 56.028 54.840 0.013 0.000 0.752 547 L CB -0.280 41.802 42.059 0.038 0.000 0.899 547 L HN 0.287 nan 8.230 nan 0.000 0.433 548 E N 0.107 120.304 120.200 -0.004 0.000 2.047 548 E HA -0.201 4.138 4.350 -0.018 0.000 0.191 548 E C 2.325 178.915 176.600 -0.017 0.000 0.987 548 E CA 0.982 57.376 56.400 -0.011 0.000 0.799 548 E CB -0.023 29.672 29.700 -0.009 0.000 0.752 548 E HN 0.364 nan 8.360 nan 0.000 0.449 549 L N 0.290 121.499 121.223 -0.023 0.000 2.046 549 L HA -0.197 4.131 4.340 -0.018 0.000 0.208 549 L C 2.620 179.476 176.870 -0.023 0.000 1.077 549 L CA 0.785 55.609 54.840 -0.026 0.000 0.747 549 L CB -0.317 41.721 42.059 -0.036 0.000 0.896 549 L HN 0.085 nan 8.230 nan 0.000 0.432 550 R N 0.262 120.750 120.500 -0.020 0.000 2.073 550 R HA -0.194 4.135 4.340 -0.018 0.000 0.234 550 R C 2.135 178.428 176.300 -0.012 0.000 1.134 550 R CA 1.514 57.606 56.100 -0.014 0.000 0.952 550 R CB -0.702 29.595 30.300 -0.005 0.000 0.850 550 R HN 0.446 nan 8.270 nan 0.000 0.433 551 Q N 0.451 120.244 119.800 -0.012 0.000 2.077 551 Q HA -0.203 4.126 4.340 -0.018 0.000 0.206 551 Q C 1.671 177.659 176.000 -0.020 0.000 0.989 551 Q CA 2.042 57.836 55.803 -0.016 0.000 0.853 551 Q CB 0.016 28.741 28.738 -0.020 0.000 0.907 551 Q HN 0.462 nan 8.270 nan 0.000 0.418 552 E N 0.094 120.281 120.200 -0.022 0.000 2.047 552 E HA -0.190 4.149 4.350 -0.018 0.000 0.191 552 E C 1.985 178.568 176.600 -0.029 0.000 0.987 552 E CA 1.157 57.542 56.400 -0.025 0.000 0.799 552 E CB -0.014 29.672 29.700 -0.023 0.000 0.752 552 E HN 0.422 nan 8.360 nan 0.000 0.449 553 E N 0.681 120.864 120.200 -0.027 0.000 2.097 553 E HA -0.221 4.118 4.350 -0.018 0.000 0.196 553 E C 2.137 178.713 176.600 -0.039 0.000 1.000 553 E CA 1.024 57.405 56.400 -0.032 0.000 0.804 553 E CB -0.077 29.609 29.700 -0.024 0.000 0.740 553 E HN 0.233 nan 8.360 nan 0.000 0.454 554 L N 0.500 121.707 121.223 -0.028 0.000 2.109 554 L HA -0.127 4.202 4.340 -0.018 0.000 0.207 554 L C 2.409 179.259 176.870 -0.033 0.000 1.086 554 L CA 0.468 55.293 54.840 -0.026 0.000 0.760 554 L CB -0.217 41.838 42.059 -0.007 0.000 0.910 554 L HN 0.201 nan 8.230 nan 0.000 0.437 555 I N 0.428 120.980 120.570 -0.030 0.000 2.315 555 I HA -0.194 3.965 4.170 -0.018 0.000 0.248 555 I C 2.035 178.125 176.117 -0.045 0.000 1.117 555 I CA 1.035 62.317 61.300 -0.030 0.000 1.404 555 I CB -0.684 37.301 38.000 -0.025 0.000 1.071 555 I HN 0.163 nan 8.210 nan 0.000 0.419 556 A N 0.638 123.425 122.820 -0.055 0.000 2.426 556 A HA 0.087 4.396 4.320 -0.018 0.000 0.247 556 A C 1.675 179.174 177.584 -0.141 0.000 1.389 556 A CA 0.263 52.255 52.037 -0.076 0.000 1.129 556 A CB -0.567 18.398 19.000 -0.059 0.000 0.928 556 A HN 0.350 nan 8.150 nan 0.000 0.557 557 R N -1.434 118.979 120.500 -0.145 0.000 2.532 557 R HA 0.091 4.420 4.340 -0.018 0.000 0.312 557 R C 0.218 176.439 176.300 -0.132 0.000 0.923 557 R CA -0.018 55.942 56.100 -0.232 0.000 1.115 557 R CB 0.491 30.679 30.300 -0.186 0.000 1.703 557 R HN 0.411 nan 8.270 nan 0.000 0.498 558 E N 1.090 121.247 120.200 -0.071 0.000 2.465 558 E HA 0.029 4.368 4.350 -0.018 0.000 0.195 558 E C 0.991 177.579 176.600 -0.019 0.000 1.028 558 E CA 0.298 56.682 56.400 -0.028 0.000 0.899 558 E CB 0.698 30.394 29.700 -0.007 0.000 1.032 558 E HN 0.243 nan 8.360 nan 0.000 0.468 559 R N -1.425 119.055 120.500 -0.035 0.000 2.556 559 R HA 0.060 4.389 4.340 -0.018 0.000 0.276 559 R C 1.828 178.124 176.300 -0.007 0.000 0.931 559 R CA 0.895 56.986 56.100 -0.014 0.000 1.061 559 R CB -0.424 29.869 30.300 -0.011 0.000 1.432 559 R HN -0.021 nan 8.270 nan 0.000 0.547 560 T N -1.782 112.744 114.554 -0.046 0.000 2.904 560 T HA 0.098 4.437 4.350 -0.018 0.000 0.243 560 T C 1.339 176.143 174.700 0.173 0.000 1.024 560 T CA 1.194 63.302 62.100 0.014 0.000 1.158 560 T CB -0.364 68.468 68.868 -0.060 0.000 0.867 560 T HN 0.538 nan 8.240 nan 0.000 0.429 561 H N 0.333 119.407 119.070 0.007 0.000 2.800 561 H HA 0.579 5.136 4.556 0.001 0.000 0.257 561 H C 1.197 176.530 175.328 0.008 0.000 0.967 561 H CA -0.424 55.628 56.048 0.007 0.000 1.192 561 H CB 0.618 30.384 29.762 0.006 0.000 1.441 561 H HN 0.736 nan 8.280 nan 0.000 0.461 562 G N 1.585 110.425 108.800 0.065 0.000 2.675 562 G HA2 -0.059 3.889 3.960 -0.018 0.000 0.686 562 G HA3 -0.059 3.889 3.960 -0.018 0.000 0.686 562 G C -0.878 174.051 174.900 0.047 0.000 1.215 562 G CA -0.334 44.794 45.100 0.046 0.000 0.777 562 G HN 0.411 nan 8.290 nan 0.000 0.638 563 L N -0.961 120.281 121.223 0.032 0.000 2.303 563 L HA 0.973 5.302 4.340 -0.018 0.000 0.256 563 L C 0.744 177.632 176.870 0.030 0.000 1.034 563 L CA -0.364 54.495 54.840 0.032 0.000 0.832 563 L CB 1.405 43.476 42.059 0.020 0.000 1.403 563 L HN 1.582 nan 8.230 nan 0.000 0.419 564 S N 0.228 115.945 115.700 0.028 0.000 2.606 564 S HA -0.011 4.448 4.470 -0.018 0.000 0.257 564 S C 0.867 175.479 174.600 0.019 0.000 1.327 564 S CA 0.626 58.840 58.200 0.023 0.000 0.984 564 S CB 0.620 63.833 63.200 0.021 0.000 0.941 564 S HN 0.901 nan 8.310 nan 0.000 0.576 565 N N 0.883 119.591 118.700 0.012 0.000 2.069 565 N HA -0.169 4.560 4.740 -0.018 0.000 0.191 565 N C 1.599 177.114 175.510 0.009 0.000 1.031 565 N CA 2.075 55.129 53.050 0.006 0.000 0.852 565 N CB -0.306 38.180 38.487 -0.002 0.000 1.018 565 N HN 0.673 nan 8.380 nan 0.000 0.423 566 E N 0.290 120.497 120.200 0.012 0.000 2.107 566 E HA -0.113 4.226 4.350 -0.018 0.000 0.191 566 E C 1.794 178.411 176.600 0.028 0.000 0.982 566 E CA 0.690 57.100 56.400 0.016 0.000 0.809 566 E CB -0.211 29.498 29.700 0.014 0.000 0.756 566 E HN 0.590 nan 8.360 nan 0.000 0.459 567 E N 0.519 120.736 120.200 0.029 0.000 2.153 567 E HA -0.160 4.179 4.350 -0.018 0.000 0.194 567 E C 2.147 178.775 176.600 0.047 0.000 0.988 567 E CA 0.707 57.127 56.400 0.034 0.000 0.811 567 E CB 0.018 29.734 29.700 0.028 0.000 0.746 567 E HN 0.008 nan 8.360 nan 0.000 0.466 568 R N 0.219 120.747 120.500 0.046 0.000 2.090 568 R HA -0.026 4.302 4.340 -0.018 0.000 0.228 568 R C 2.135 178.497 176.300 0.103 0.000 1.110 568 R CA 0.701 56.841 56.100 0.066 0.000 0.973 568 R CB 0.038 30.366 30.300 0.046 0.000 0.869 568 R HN 0.143 nan 8.270 nan 0.000 0.440 569 L N 0.000 121.267 121.223 0.073 0.000 2.093 569 L HA -0.122 4.207 4.340 -0.018 0.000 0.208 569 L C 2.066 179.030 176.870 0.156 0.000 1.085 569 L CA 1.340 56.237 54.840 0.095 0.000 0.755 569 L CB -0.390 41.683 42.059 0.024 0.000 0.904 569 L HN 0.250 nan 8.230 nan 0.000 0.435 570 E N 0.371 120.635 120.200 0.106 0.000 2.058 570 E HA -0.247 4.092 4.350 -0.018 0.000 0.194 570 E C 2.337 178.999 176.600 0.104 0.000 0.997 570 E CA 1.124 57.581 56.400 0.095 0.000 0.801 570 E CB -0.107 29.629 29.700 0.060 0.000 0.746 570 E HN 0.369 nan 8.360 nan 0.000 0.450 571 L N -0.335 120.949 121.223 0.102 0.000 2.012 571 L HA -0.206 4.123 4.340 -0.018 0.000 0.210 571 L C 2.270 179.203 176.870 0.106 0.000 1.073 571 L CA 1.424 56.312 54.840 0.081 0.000 0.748 571 L CB -0.281 41.822 42.059 0.073 0.000 0.891 571 L HN 0.386 nan 8.230 nan 0.000 0.431 572 W N 0.566 121.865 121.300 -0.001 0.000 2.333 572 W HA -0.263 4.385 4.660 -0.021 0.000 0.316 572 W C 2.507 179.026 176.519 0.001 0.000 1.215 572 W CA 2.389 59.734 57.345 -0.000 0.000 1.278 572 W CB -0.366 29.094 29.460 0.000 0.000 1.154 572 W HN -0.005 nan 8.180 nan 0.000 0.486 573 T N 1.204 115.967 114.554 0.349 0.000 2.788 573 T HA -0.218 4.121 4.350 -0.018 0.000 0.268 573 T C 1.891 176.593 174.700 0.003 0.000 1.044 573 T CA 1.439 63.661 62.100 0.202 0.000 1.139 573 T CB -0.541 68.467 68.868 0.234 0.000 0.867 573 T HN 0.128 nan 8.240 nan 0.000 0.454 574 L N 1.073 122.299 121.223 0.005 0.000 2.056 574 L HA -0.113 4.216 4.340 -0.018 0.000 0.207 574 L C 2.340 179.158 176.870 -0.086 0.000 1.078 574 L CA 1.347 56.172 54.840 -0.025 0.000 0.749 574 L CB -0.463 41.593 42.059 -0.004 0.000 0.901 574 L HN 0.242 nan 8.230 nan 0.000 0.433 575 N N -0.242 118.371 118.700 -0.145 0.000 2.120 575 N HA -0.219 4.510 4.740 -0.018 0.000 0.188 575 N C 1.793 177.144 175.510 -0.264 0.000 1.024 575 N CA 1.043 53.971 53.050 -0.203 0.000 0.852 575 N CB -0.194 38.143 38.487 -0.251 0.000 1.003 575 N HN 0.239 nan 8.380 nan 0.000 0.424 576 Q N 0.885 120.452 119.800 -0.388 0.000 2.224 576 Q HA 0.029 4.358 4.340 -0.018 0.000 0.203 576 Q C 1.515 177.409 176.000 -0.176 0.000 0.970 576 Q CA 0.972 56.560 55.803 -0.357 0.000 0.865 576 Q CB 0.001 28.421 28.738 -0.531 0.000 0.922 576 Q HN 0.478 nan 8.270 nan 0.000 0.445 577 E N -1.055 119.072 120.200 -0.122 0.000 2.170 577 E HA 0.024 4.363 4.350 -0.018 0.000 0.191 577 E C 1.241 177.808 176.600 -0.054 0.000 0.981 577 E CA 0.360 56.722 56.400 -0.063 0.000 0.830 577 E CB 0.261 29.942 29.700 -0.030 0.000 0.775 577 E HN 0.279 nan 8.360 nan 0.000 0.470 578 L N -0.239 120.945 121.223 -0.064 0.000 2.513 578 L HA 0.187 4.516 4.340 -0.018 0.000 0.222 578 L C 2.254 179.092 176.870 -0.053 0.000 1.096 578 L CA 0.102 54.914 54.840 -0.047 0.000 0.857 578 L CB -0.023 42.012 42.059 -0.040 0.000 1.026 578 L HN 0.099 nan 8.230 nan 0.000 0.469 579 A N 0.257 123.032 122.820 -0.076 0.000 1.845 579 A HA -0.167 4.142 4.320 -0.018 0.000 0.215 579 A C 2.290 179.843 177.584 -0.051 0.000 1.195 579 A CA 1.833 53.827 52.037 -0.072 0.000 0.616 579 A CB 0.024 18.964 19.000 -0.100 0.000 0.832 579 A HN 0.250 nan 8.150 nan 0.000 0.443 580 K N -1.851 118.518 120.400 -0.051 0.000 2.830 580 K HA 0.161 4.470 4.320 -0.018 0.000 0.248 580 K C -0.181 176.401 176.600 -0.031 0.000 2.020 580 K CA 0.817 57.082 56.287 -0.035 0.000 1.136 580 K CB 0.086 32.566 32.500 -0.034 0.000 2.323 580 K HN 0.469 nan 8.250 nan 0.000 0.385 581 K N 0.000 120.380 120.400 -0.033 0.000 2.780 581 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 581 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 581 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 581 K HN 0.000 nan 8.250 nan 0.000 0.543