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 1kwa_1_B DATA FIRST_RESID 487 DATA SEQUENCE RSRLVQFQKN TDEPMGITLK MXXLNHCIVA RIMHGGMIHR QGTLHVGDEI DATA SEQUENCE REINGISVAN QTVEQLQKML REMRGSITFK IVPSYREF 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 487 R HA 0.000 nan 4.340 nan 0.000 0.208 487 R C 0.000 176.298 176.300 -0.003 0.000 0.893 487 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 487 R CB 0.000 nan 30.300 nan 0.000 0.687 488 S N 1.011 116.711 115.700 0.000 0.000 2.593 488 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 488 S C 0.181 174.789 174.600 0.013 0.000 1.334 488 S CA -0.304 57.901 58.200 0.008 0.000 1.015 488 S CB 0.692 63.899 63.200 0.012 0.000 0.912 488 S HN 0.844 nan 8.310 nan 0.000 0.541 489 R N 0.004 120.518 120.500 0.023 0.000 2.795 489 R HA 0.601 4.941 4.340 -0.000 0.000 0.275 489 R C -1.708 174.619 176.300 0.046 0.000 0.981 489 R CA -0.918 55.197 56.100 0.025 0.000 0.917 489 R CB 1.274 31.584 30.300 0.017 0.000 1.202 489 R HN 0.501 nan 8.270 nan 0.000 0.469 490 L N 2.445 123.692 121.223 0.040 0.000 2.313 490 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 490 L C -1.179 175.719 176.870 0.047 0.000 1.028 490 L CA -0.492 54.378 54.840 0.049 0.000 0.871 490 L CB 1.719 43.795 42.059 0.029 0.000 1.242 490 L HN 0.382 nan 8.230 nan 0.000 0.434 491 V N 4.586 124.550 119.914 0.082 0.000 2.385 491 V HA 0.401 4.521 4.120 -0.000 0.000 0.269 491 V C 0.207 176.322 176.094 0.036 0.000 1.043 491 V CA -0.505 61.842 62.300 0.079 0.000 0.906 491 V CB 1.072 32.978 31.823 0.138 0.000 0.995 491 V HN 0.647 nan 8.190 nan 0.000 0.467 492 Q N 5.301 125.107 119.800 0.009 0.000 2.257 492 Q HA 0.659 4.999 4.340 -0.000 0.000 0.262 492 Q C -1.299 174.722 176.000 0.034 0.000 0.997 492 Q CA -0.519 55.236 55.803 -0.080 0.000 0.873 492 Q CB 2.338 31.030 28.738 -0.077 0.000 1.312 492 Q HN 0.691 nan 8.270 nan 0.000 0.450 493 F N -0.312 119.544 119.950 -0.157 0.000 2.703 493 F HA 0.423 4.950 4.527 -0.000 0.000 0.308 493 F C -1.422 174.308 175.800 -0.116 0.000 1.126 493 F CA -1.093 56.827 58.000 -0.134 0.000 0.959 493 F CB 0.997 39.900 39.000 -0.162 0.000 1.297 493 F HN 0.256 nan 8.300 nan 0.000 0.441 494 Q N 2.479 122.357 119.800 0.130 0.000 2.257 494 Q HA 0.350 4.690 4.340 -0.000 0.000 0.255 494 Q C -1.201 174.888 176.000 0.148 0.000 0.920 494 Q CA -0.422 55.406 55.803 0.041 0.000 0.927 494 Q CB 2.126 30.882 28.738 0.030 0.000 1.229 494 Q HN 0.819 nan 8.270 nan 0.000 0.433 495 K N 3.181 123.622 120.400 0.068 0.000 2.621 495 K HA 0.315 4.635 4.320 -0.000 0.000 0.233 495 K C -0.335 176.293 176.600 0.047 0.000 0.972 495 K CA 0.038 56.394 56.287 0.115 0.000 0.988 495 K CB 0.371 32.978 32.500 0.179 0.000 1.187 495 K HN 0.544 nan 8.250 nan 0.000 0.471 496 N N 0.635 119.360 118.700 0.041 0.000 2.254 496 N HA -0.022 4.718 4.740 -0.000 0.000 0.190 496 N C 0.066 175.592 175.510 0.025 0.000 1.107 496 N CA 0.185 53.249 53.050 0.023 0.000 0.869 496 N CB 0.844 39.341 38.487 0.017 0.000 0.983 496 N HN 0.576 nan 8.380 nan 0.000 0.487 497 T N -2.819 111.755 114.554 0.035 0.000 2.724 497 T HA 0.233 4.583 4.350 -0.000 0.000 0.274 497 T C 0.018 174.740 174.700 0.036 0.000 0.984 497 T CA -0.641 61.477 62.100 0.030 0.000 1.024 497 T CB 1.477 70.361 68.868 0.026 0.000 1.320 497 T HN -0.243 nan 8.240 nan 0.000 0.555 498 D N -0.060 120.358 120.400 0.030 0.000 2.325 498 D HA 0.095 4.735 4.640 -0.000 0.000 0.225 498 D C 0.451 176.770 176.300 0.032 0.000 1.096 498 D CA -0.233 53.786 54.000 0.031 0.000 0.844 498 D CB -0.105 40.709 40.800 0.024 0.000 0.925 498 D HN 0.625 nan 8.370 nan 0.000 0.513 499 E N 1.596 121.816 120.200 0.033 0.000 2.465 499 E HA 0.014 4.364 4.350 -0.000 0.000 0.260 499 E C -1.995 174.625 176.600 0.034 0.000 0.980 499 E CA -1.468 54.950 56.400 0.029 0.000 0.927 499 E CB 0.620 30.336 29.700 0.027 0.000 0.934 499 E HN 0.140 nan 8.360 nan 0.000 0.459 500 P HA -0.097 nan 4.420 nan 0.000 0.269 500 P C 0.226 177.539 177.300 0.023 0.000 1.209 500 P CA 0.263 63.380 63.100 0.028 0.000 0.776 500 P CB 0.703 32.414 31.700 0.018 0.000 0.876 501 M N 0.907 120.526 119.600 0.030 0.000 2.394 501 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 501 M C 1.300 177.597 176.300 -0.006 0.000 1.073 501 M CA 1.376 56.678 55.300 0.002 0.000 1.111 501 M CB -0.749 31.870 32.600 0.032 0.000 1.401 501 M HN 0.726 nan 8.290 nan 0.000 0.448 502 G N 2.980 111.786 108.800 0.010 0.000 2.289 502 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 502 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 502 G C -0.134 174.773 174.900 0.011 0.000 1.089 502 G CA 0.461 45.565 45.100 0.006 0.000 0.939 502 G HN 0.641 nan 8.290 nan 0.000 0.499 503 I N -3.905 116.676 120.570 0.018 0.000 3.095 503 I HA 0.901 5.071 4.170 -0.000 0.000 0.310 503 I C -0.407 175.720 176.117 0.018 0.000 1.196 503 I CA -1.267 60.048 61.300 0.025 0.000 0.985 503 I CB 2.350 40.379 38.000 0.048 0.000 1.250 503 I HN -0.024 nan 8.210 nan 0.000 0.446 504 T N 4.513 119.073 114.554 0.010 0.000 2.841 504 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 504 T C -0.482 174.219 174.700 0.002 0.000 0.991 504 T CA -0.449 61.652 62.100 0.001 0.000 0.966 504 T CB 1.463 70.323 68.868 -0.013 0.000 0.962 504 T HN 0.388 nan 8.240 nan 0.000 0.438 505 L N 2.865 124.088 121.223 0.001 0.000 2.334 505 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 505 L C 0.158 177.021 176.870 -0.011 0.000 1.014 505 L CA -1.064 53.772 54.840 -0.006 0.000 0.815 505 L CB 1.750 43.801 42.059 -0.012 0.000 1.268 505 L HN 0.396 nan 8.230 nan 0.000 0.428 506 K N 4.267 124.659 120.400 -0.013 0.000 2.292 506 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 506 K C -0.763 175.833 176.600 -0.008 0.000 1.062 506 K CA -0.094 56.184 56.287 -0.015 0.000 0.916 506 K CB 1.281 33.766 32.500 -0.025 0.000 1.166 506 K HN 0.503 nan 8.250 nan 0.000 0.458 511 N N -0.576 118.035 118.700 -0.148 0.000 2.900 511 N HA -0.198 4.542 4.740 -0.000 0.000 0.240 511 N C -0.043 175.364 175.510 -0.170 0.000 0.953 511 N CA 1.276 54.229 53.050 -0.162 0.000 0.950 511 N CB -1.208 37.169 38.487 -0.182 0.000 1.102 511 N HN 0.571 nan 8.380 nan 0.000 0.593 512 H N 0.545 119.629 119.070 0.023 0.000 2.767 512 H HA 0.164 4.720 4.556 0.000 0.000 0.316 512 H C 0.604 175.941 175.328 0.016 0.000 1.059 512 H CA -0.015 56.052 56.048 0.030 0.000 1.461 512 H CB 0.787 30.593 29.762 0.072 0.000 1.475 512 H HN 0.212 nan 8.280 nan 0.000 0.531 513 C N 7.535 126.897 119.300 0.104 0.000 2.520 513 C HA 0.317 4.777 4.460 -0.000 0.000 0.369 513 C C 0.503 175.517 174.990 0.040 0.000 1.244 513 C CA -0.602 58.436 59.018 0.034 0.000 1.677 513 C CB -2.466 25.260 27.740 -0.024 0.000 2.324 513 C HN 0.553 nan 8.230 nan 0.000 0.557 514 I N 6.179 126.774 120.570 0.042 0.000 2.460 514 I HA 0.310 4.480 4.170 -0.000 0.000 0.298 514 I C -0.063 176.063 176.117 0.015 0.000 0.989 514 I CA -0.700 60.627 61.300 0.045 0.000 1.173 514 I CB 1.771 39.798 38.000 0.045 0.000 1.338 514 I HN 0.186 nan 8.210 nan 0.000 0.456 515 V N 5.610 125.542 119.914 0.029 0.000 2.405 515 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 515 V C 1.066 177.169 176.094 0.016 0.000 1.048 515 V CA 0.231 62.548 62.300 0.028 0.000 0.966 515 V CB 0.639 32.497 31.823 0.059 0.000 1.015 515 V HN 1.016 nan 8.190 nan 0.000 0.477 516 A N 6.190 129.008 122.820 -0.003 0.000 1.984 516 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 516 A C 1.026 178.597 177.584 -0.022 0.000 1.173 516 A CA 0.570 52.593 52.037 -0.023 0.000 0.673 516 A CB 0.230 19.211 19.000 -0.033 0.000 0.830 516 A HN 0.718 nan 8.150 nan 0.000 0.453 517 R N -1.462 119.031 120.500 -0.011 0.000 2.668 517 R HA 0.669 5.009 4.340 -0.000 0.000 0.272 517 R C -1.793 174.508 176.300 0.001 0.000 1.019 517 R CA -0.411 55.677 56.100 -0.021 0.000 0.894 517 R CB 1.784 32.058 30.300 -0.043 0.000 1.228 517 R HN 0.165 nan 8.270 nan 0.000 0.460 518 I N 3.228 123.802 120.570 0.008 0.000 2.468 518 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 518 I C -0.242 175.880 176.117 0.009 0.000 1.038 518 I CA -0.671 60.663 61.300 0.056 0.000 1.083 518 I CB 1.892 39.981 38.000 0.149 0.000 1.223 518 I HN 0.456 nan 8.210 nan 0.000 0.443 519 M N 5.501 125.085 119.600 -0.027 0.000 2.307 519 M HA 0.181 4.661 4.480 -0.000 0.000 0.346 519 M C 0.133 176.373 176.300 -0.100 0.000 1.552 519 M CA 0.126 55.363 55.300 -0.104 0.000 1.116 519 M CB -0.411 32.149 32.600 -0.067 0.000 1.889 519 M HN 0.434 nan 8.290 nan 0.000 0.460 520 H N 1.686 120.563 119.070 -0.320 0.000 3.001 520 H HA 0.112 4.668 4.556 0.000 0.000 0.334 520 H C 1.298 176.365 175.328 -0.436 0.000 1.034 520 H CA 0.498 56.094 56.048 -0.752 0.000 1.420 520 H CB 0.419 29.849 29.762 -0.552 0.000 1.405 520 H HN 1.053 nan 8.280 nan 0.000 0.593 521 G N 2.126 110.761 108.800 -0.276 0.000 2.225 521 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 521 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 521 G C 0.753 175.675 174.900 0.036 0.000 0.988 521 G CA -0.038 45.052 45.100 -0.016 0.000 0.625 521 G HN 0.985 nan 8.290 nan 0.000 0.527 522 G N -0.881 107.941 108.800 0.037 0.000 2.616 522 G HA2 0.490 4.450 3.960 -0.000 0.000 0.268 522 G HA3 0.490 4.450 3.960 -0.000 0.000 0.268 522 G C 1.166 176.096 174.900 0.050 0.000 1.213 522 G CA 0.468 45.590 45.100 0.038 0.000 0.926 522 G HN 0.557 nan 8.290 nan 0.000 0.523 523 M N -0.235 119.370 119.600 0.007 0.000 2.088 523 M HA -0.158 4.322 4.480 -0.000 0.000 0.256 523 M C 2.171 178.422 176.300 -0.081 0.000 1.071 523 M CA 1.780 57.061 55.300 -0.031 0.000 1.097 523 M CB -0.281 32.287 32.600 -0.053 0.000 1.315 523 M HN 0.413 nan 8.290 nan 0.000 0.406 524 I N -0.438 120.069 120.570 -0.105 0.000 2.179 524 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 524 I C 2.665 178.758 176.117 -0.041 0.000 1.088 524 I CA 1.651 62.855 61.300 -0.159 0.000 1.357 524 I CB -2.044 35.881 38.000 -0.125 0.000 1.051 524 I HN 0.537 nan 8.210 nan 0.000 0.409 525 H N 1.860 120.911 119.070 -0.032 0.000 2.387 525 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 525 H C 2.374 177.697 175.328 -0.010 0.000 1.099 525 H CA 1.969 58.024 56.048 0.011 0.000 1.315 525 H CB 0.013 29.807 29.762 0.053 0.000 1.380 525 H HN 0.236 nan 8.280 nan 0.000 0.513 526 R N 0.122 120.650 120.500 0.046 0.000 2.105 526 R HA -0.141 4.198 4.340 -0.000 0.000 0.239 526 R C 2.244 178.505 176.300 -0.063 0.000 1.135 526 R CA 1.702 57.804 56.100 0.002 0.000 0.967 526 R CB 0.144 30.455 30.300 0.019 0.000 0.861 526 R HN 0.386 nan 8.270 nan 0.000 0.442 527 Q N -0.707 119.042 119.800 -0.086 0.000 2.172 527 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 527 Q C 1.468 177.414 176.000 -0.090 0.000 0.964 527 Q CA 1.250 57.004 55.803 -0.082 0.000 0.855 527 Q CB -0.180 28.492 28.738 -0.110 0.000 0.918 527 Q HN 0.639 nan 8.270 nan 0.000 0.444 528 G N 1.096 109.819 108.800 -0.128 0.000 2.179 528 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 528 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 528 G C 0.817 175.666 174.900 -0.086 0.000 1.010 528 G CA 1.220 46.244 45.100 -0.126 0.000 0.736 528 G HN 0.505 nan 8.290 nan 0.000 0.513 529 T N -3.476 111.027 114.554 -0.085 0.000 3.001 529 T HA 0.630 4.980 4.350 -0.000 0.000 0.251 529 T C 0.595 175.219 174.700 -0.126 0.000 1.040 529 T CA 0.188 62.225 62.100 -0.105 0.000 0.985 529 T CB 0.686 69.526 68.868 -0.047 0.000 1.011 529 T HN 0.288 nan 8.240 nan 0.000 0.509 530 L N 1.381 122.574 121.223 -0.050 0.000 2.334 530 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 530 L C -0.612 176.361 176.870 0.172 0.000 1.013 530 L CA -0.902 53.955 54.840 0.028 0.000 0.816 530 L CB 1.708 43.821 42.059 0.089 0.000 1.278 530 L HN 0.319 nan 8.230 nan 0.000 0.431 531 H N 0.760 119.849 119.070 0.033 0.000 2.895 531 H HA 0.473 5.029 4.556 -0.000 0.000 0.373 531 H C -0.966 174.379 175.328 0.028 0.000 1.174 531 H CA -1.398 54.662 56.048 0.021 0.000 1.144 531 H CB 2.140 31.901 29.762 -0.001 0.000 1.793 531 H HN 0.252 nan 8.280 nan 0.000 0.551 532 V N 1.928 121.912 119.914 0.116 0.000 2.557 532 V HA 0.052 4.172 4.120 -0.000 0.000 0.301 532 V C 1.243 177.378 176.094 0.068 0.000 1.026 532 V CA 2.049 64.382 62.300 0.055 0.000 1.137 532 V CB 0.437 32.258 31.823 -0.003 0.000 0.917 532 V HN 1.212 nan 8.190 nan 0.000 0.484 533 G N 3.740 112.589 108.800 0.080 0.000 2.238 533 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 533 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 533 G C -0.020 174.986 174.900 0.177 0.000 0.996 533 G CA -0.059 45.129 45.100 0.148 0.000 0.632 533 G HN 0.642 nan 8.290 nan 0.000 0.503 534 D N 1.207 121.681 120.400 0.125 0.000 2.414 534 D HA 0.399 5.039 4.640 -0.000 0.000 0.242 534 D C 0.362 176.712 176.300 0.084 0.000 1.129 534 D CA 0.377 54.435 54.000 0.098 0.000 0.885 534 D CB 1.154 42.008 40.800 0.089 0.000 1.198 534 D HN 0.517 nan 8.370 nan 0.000 0.437 535 E N 1.880 122.117 120.200 0.062 0.000 2.151 535 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 535 E C -0.487 176.119 176.600 0.010 0.000 0.936 535 E CA -0.635 55.794 56.400 0.048 0.000 0.777 535 E CB 0.830 30.554 29.700 0.039 0.000 1.108 535 E HN 0.349 nan 8.360 nan 0.000 0.401 536 I N 5.634 126.179 120.570 -0.041 0.000 2.337 536 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 536 I C 1.389 177.471 176.117 -0.058 0.000 1.046 536 I CA -0.408 60.820 61.300 -0.119 0.000 1.324 536 I CB 0.699 38.489 38.000 -0.349 0.000 1.409 536 I HN 0.477 nan 8.210 nan 0.000 0.494 537 R N 4.433 124.924 120.500 -0.016 0.000 2.128 537 R HA 0.239 4.579 4.340 -0.000 0.000 0.211 537 R C 0.029 176.333 176.300 0.007 0.000 1.067 537 R CA 0.674 56.782 56.100 0.013 0.000 1.010 537 R CB 0.245 30.562 30.300 0.029 0.000 0.922 537 R HN 0.639 nan 8.270 nan 0.000 0.457 538 E N -0.036 120.172 120.200 0.013 0.000 2.413 538 E HA 0.472 4.822 4.350 -0.000 0.000 0.277 538 E C -0.955 175.688 176.600 0.073 0.000 0.958 538 E CA -0.591 55.828 56.400 0.031 0.000 0.779 538 E CB 2.788 32.514 29.700 0.044 0.000 1.278 538 E HN -0.100 nan 8.360 nan 0.000 0.456 539 I N 2.170 122.793 120.570 0.089 0.000 2.439 539 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 539 I C -0.619 175.563 176.117 0.108 0.000 1.021 539 I CA -0.727 60.684 61.300 0.184 0.000 1.091 539 I CB 1.235 39.336 38.000 0.168 0.000 1.242 539 I HN 0.544 nan 8.210 nan 0.000 0.439 540 N N 4.851 123.604 118.700 0.089 0.000 2.721 540 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 540 N C 0.918 176.443 175.510 0.026 0.000 1.072 540 N CA 1.470 54.536 53.050 0.026 0.000 0.710 540 N CB -0.825 37.664 38.487 0.002 0.000 0.993 540 N HN 1.135 nan 8.380 nan 0.000 0.547 541 G N -1.710 107.112 108.800 0.038 0.000 2.225 541 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 541 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 541 G C 0.233 175.149 174.900 0.026 0.000 0.988 541 G CA 0.259 45.376 45.100 0.027 0.000 0.625 541 G HN 0.504 nan 8.290 nan 0.000 0.527 542 I N 2.396 122.984 120.570 0.029 0.000 2.436 542 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 542 I C 1.215 177.344 176.117 0.020 0.000 1.083 542 I CA 0.000 61.314 61.300 0.023 0.000 1.372 542 I CB 1.381 39.395 38.000 0.023 0.000 1.408 542 I HN 0.170 nan 8.210 nan 0.000 0.516 543 S N 5.102 120.811 115.700 0.015 0.000 2.555 543 S HA 0.027 4.497 4.470 -0.000 0.000 0.293 543 S C 1.241 175.845 174.600 0.006 0.000 1.248 543 S CA -0.468 57.739 58.200 0.012 0.000 1.096 543 S CB 0.522 63.729 63.200 0.010 0.000 0.881 543 S HN 0.460 nan 8.310 nan 0.000 0.498 544 V N 6.351 126.266 119.914 0.001 0.000 2.358 544 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 544 V C 2.578 178.666 176.094 -0.009 0.000 1.047 544 V CA 2.198 64.492 62.300 -0.011 0.000 1.035 544 V CB -1.367 30.440 31.823 -0.027 0.000 0.658 544 V HN 0.980 nan 8.190 nan 0.000 0.452 545 A N 0.624 123.443 122.820 -0.002 0.000 1.841 545 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 545 A C 1.635 179.211 177.584 -0.013 0.000 1.199 545 A CA 1.847 53.877 52.037 -0.011 0.000 0.621 545 A CB -0.763 18.237 19.000 -0.000 0.000 0.835 545 A HN 0.590 nan 8.150 nan 0.000 0.445 546 N N 1.339 120.036 118.700 -0.005 0.000 2.626 546 N HA 0.042 4.782 4.740 -0.000 0.000 0.226 546 N C -0.371 175.137 175.510 -0.005 0.000 1.376 546 N CA 0.558 53.605 53.050 -0.005 0.000 0.894 546 N CB -0.195 38.292 38.487 0.000 0.000 1.218 546 N HN 0.649 nan 8.380 nan 0.000 0.492 547 Q N -1.045 118.751 119.800 -0.008 0.000 2.482 547 Q HA 0.214 4.554 4.340 -0.000 0.000 0.286 547 Q C -0.435 175.559 176.000 -0.010 0.000 1.007 547 Q CA -0.804 54.996 55.803 -0.006 0.000 0.801 547 Q CB 1.639 30.376 28.738 -0.002 0.000 1.455 547 Q HN 0.218 nan 8.270 nan 0.000 0.398 548 T N -2.401 112.148 114.554 -0.008 0.000 2.899 548 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 548 T C 0.963 175.657 174.700 -0.010 0.000 1.033 548 T CA -0.482 61.612 62.100 -0.010 0.000 1.084 548 T CB 1.139 70.003 68.868 -0.007 0.000 0.979 548 T HN 0.435 nan 8.240 nan 0.000 0.532 549 V N 1.893 121.800 119.914 -0.012 0.000 2.515 549 V HA -0.123 3.996 4.120 -0.000 0.000 0.250 549 V C 2.518 178.608 176.094 -0.006 0.000 1.058 549 V CA 2.294 64.587 62.300 -0.012 0.000 1.064 549 V CB -1.058 30.756 31.823 -0.014 0.000 0.675 549 V HN 1.044 nan 8.190 nan 0.000 0.461 550 E N -0.206 119.992 120.200 -0.004 0.000 2.005 550 E HA -0.346 4.004 4.350 -0.000 0.000 0.198 550 E C 1.970 178.572 176.600 0.004 0.000 1.010 550 E CA 1.942 58.342 56.400 -0.000 0.000 0.825 550 E CB -0.775 28.925 29.700 -0.001 0.000 0.769 550 E HN 0.722 nan 8.360 nan 0.000 0.456 551 Q N 0.135 119.937 119.800 0.004 0.000 2.488 551 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 551 Q C 2.047 178.053 176.000 0.011 0.000 0.967 551 Q CA 0.258 56.066 55.803 0.008 0.000 0.926 551 Q CB 0.026 28.768 28.738 0.007 0.000 0.992 551 Q HN 0.268 nan 8.270 nan 0.000 0.506 552 L N 0.867 122.094 121.223 0.007 0.000 2.044 552 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 552 L C 2.368 179.248 176.870 0.016 0.000 1.075 552 L CA 1.933 56.777 54.840 0.006 0.000 0.747 552 L CB -0.352 41.703 42.059 -0.007 0.000 0.903 552 L HN 0.163 nan 8.230 nan 0.000 0.435 553 Q N -0.623 119.185 119.800 0.014 0.000 2.311 553 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 553 Q C 2.156 178.175 176.000 0.033 0.000 0.954 553 Q CA 1.596 57.414 55.803 0.025 0.000 0.885 553 Q CB -0.006 28.743 28.738 0.018 0.000 0.963 553 Q HN 0.481 nan 8.270 nan 0.000 0.471 554 K N 0.959 121.374 120.400 0.025 0.000 2.074 554 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 554 K C 1.780 178.402 176.600 0.036 0.000 1.048 554 K CA 1.899 58.202 56.287 0.026 0.000 0.926 554 K CB -1.019 31.493 32.500 0.019 0.000 0.713 554 K HN 0.404 nan 8.250 nan 0.000 0.444 555 M N -0.450 119.174 119.600 0.040 0.000 2.115 555 M HA -0.138 4.342 4.480 -0.000 0.000 0.258 555 M C 2.416 178.761 176.300 0.075 0.000 1.071 555 M CA 1.687 57.018 55.300 0.052 0.000 1.100 555 M CB -0.543 32.091 32.600 0.057 0.000 1.292 555 M HN 0.264 nan 8.290 nan 0.000 0.415 556 L N 0.588 121.870 121.223 0.099 0.000 2.081 556 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 556 L C 3.202 180.141 176.870 0.114 0.000 1.080 556 L CA 2.565 57.490 54.840 0.141 0.000 0.754 556 L CB -1.376 40.786 42.059 0.172 0.000 0.893 556 L HN 0.364 nan 8.230 nan 0.000 0.433 557 R N -0.438 120.109 120.500 0.080 0.000 2.092 557 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 557 R C 2.098 178.432 176.300 0.056 0.000 1.119 557 R CA 1.717 57.855 56.100 0.064 0.000 0.970 557 R CB -1.116 29.212 30.300 0.046 0.000 0.864 557 R HN 0.601 nan 8.270 nan 0.000 0.440 558 E N -0.694 119.536 120.200 0.050 0.000 2.276 558 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 558 E C 0.669 177.292 176.600 0.038 0.000 0.983 558 E CA -0.277 56.146 56.400 0.039 0.000 0.861 558 E CB 0.127 29.845 29.700 0.030 0.000 0.817 558 E HN 0.500 nan 8.360 nan 0.000 0.485 559 M N 1.764 121.393 119.600 0.048 0.000 2.251 559 M HA -0.006 4.474 4.480 -0.000 0.000 0.343 559 M C -0.397 175.918 176.300 0.024 0.000 1.245 559 M CA 0.739 56.060 55.300 0.035 0.000 1.061 559 M CB 0.373 33.002 32.600 0.048 0.000 1.723 559 M HN -0.180 nan 8.290 nan 0.000 0.449 560 R N 2.662 123.162 120.500 -0.000 0.000 2.808 560 R HA 0.796 5.136 4.340 -0.000 0.000 0.272 560 R C -0.144 176.133 176.300 -0.037 0.000 0.995 560 R CA -0.005 56.090 56.100 -0.008 0.000 0.917 560 R CB 1.403 31.704 30.300 0.002 0.000 1.217 560 R HN 1.006 nan 8.270 nan 0.000 0.471 561 G N 0.467 109.241 108.800 -0.043 0.000 2.466 561 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 561 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 561 G C -0.883 173.948 174.900 -0.115 0.000 1.237 561 G CA -0.092 44.972 45.100 -0.061 0.000 0.954 561 G HN 0.553 nan 8.290 nan 0.000 0.580 562 S N 0.047 115.670 115.700 -0.128 0.000 2.474 562 S HA 0.631 5.101 4.470 -0.000 0.000 0.276 562 S C 0.289 174.718 174.600 -0.285 0.000 1.227 562 S CA -0.444 57.641 58.200 -0.191 0.000 1.050 562 S CB -0.297 62.824 63.200 -0.131 0.000 0.939 562 S HN 0.629 nan 8.310 nan 0.000 0.490 563 I N 4.366 124.614 120.570 -0.538 0.000 2.433 563 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 563 I C -0.248 175.434 176.117 -0.724 0.000 1.001 563 I CA -0.500 60.389 61.300 -0.685 0.000 1.119 563 I CB 2.317 39.652 38.000 -1.110 0.000 1.289 563 I HN 0.458 nan 8.210 nan 0.000 0.438 564 T N 5.784 120.120 114.554 -0.364 0.000 2.812 564 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 564 T C -0.674 174.071 174.700 0.074 0.000 0.990 564 T CA -0.389 61.596 62.100 -0.192 0.000 0.960 564 T CB 0.803 69.623 68.868 -0.081 0.000 0.948 564 T HN 0.054 nan 8.240 nan 0.000 0.438 565 F N 2.747 122.711 119.950 0.023 0.000 2.420 565 F HA 0.475 5.002 4.527 -0.000 0.000 0.342 565 F C 0.641 176.467 175.800 0.043 0.000 1.113 565 F CA -1.936 56.101 58.000 0.062 0.000 1.059 565 F CB 1.386 40.466 39.000 0.132 0.000 1.128 565 F HN 0.352 nan 8.300 nan 0.000 0.475 566 K N 5.989 126.519 120.400 0.216 0.000 2.262 566 K HA 0.551 4.871 4.320 -0.000 0.000 0.282 566 K C -0.793 175.868 176.600 0.102 0.000 1.066 566 K CA -0.282 56.078 56.287 0.120 0.000 0.901 566 K CB 0.418 32.962 32.500 0.074 0.000 1.089 566 K HN 0.760 nan 8.250 nan 0.000 0.476 567 I N 0.772 121.400 120.570 0.097 0.000 2.693 567 I HA 0.540 4.710 4.170 -0.000 0.000 0.303 567 I C -1.097 175.042 176.117 0.037 0.000 1.025 567 I CA -1.157 60.185 61.300 0.069 0.000 1.086 567 I CB 2.151 40.208 38.000 0.095 0.000 1.268 567 I HN 0.145 nan 8.210 nan 0.000 0.440 568 V N 4.855 124.781 119.914 0.020 0.000 2.443 568 V HA 0.398 4.518 4.120 -0.000 0.000 0.293 568 V C -2.229 173.862 176.094 -0.005 0.000 1.021 568 V CA -1.335 60.963 62.300 -0.003 0.000 0.848 568 V CB 1.980 33.788 31.823 -0.026 0.000 0.998 568 V HN 0.681 nan 8.190 nan 0.000 0.424 569 P HA 0.136 nan 4.420 nan 0.000 0.249 569 P C 0.645 177.923 177.300 -0.036 0.000 1.737 569 P CA 0.137 63.242 63.100 0.009 0.000 1.128 569 P CB 0.785 32.496 31.700 0.018 0.000 1.942 570 S N 1.530 117.188 115.700 -0.070 0.000 2.368 570 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 570 S C 0.476 174.788 174.600 -0.479 0.000 1.029 570 S CA 1.313 59.336 58.200 -0.296 0.000 0.988 570 S CB -0.498 62.509 63.200 -0.321 0.000 0.838 570 S HN 0.435 nan 8.310 nan 0.000 0.462 571 Y N -0.263 120.046 120.300 0.014 0.000 2.576 571 Y HA 0.729 5.279 4.550 -0.000 0.000 0.346 571 Y C 0.182 176.097 175.900 0.026 0.000 1.018 571 Y CA -1.238 56.882 58.100 0.035 0.000 1.050 571 Y CB 1.133 39.607 38.460 0.023 0.000 1.280 571 Y HN -0.234 nan 8.280 nan 0.000 0.474 572 R N 0.998 121.616 120.500 0.197 0.000 2.604 572 R HA 0.350 4.690 4.340 -0.000 0.000 0.281 572 R C -1.314 174.844 176.300 -0.237 0.000 1.020 572 R CA -0.928 55.137 56.100 -0.059 0.000 0.899 572 R CB 2.343 32.586 30.300 -0.094 0.000 1.205 572 R HN 0.842 nan 8.270 nan 0.000 0.450 573 E N 2.310 122.258 120.200 -0.421 0.000 2.277 573 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 573 E C -0.516 175.662 176.600 -0.702 0.000 1.022 573 E CA -0.227 55.977 56.400 -0.327 0.000 0.853 573 E CB 1.214 30.815 29.700 -0.165 0.000 1.086 573 E HN 0.218 nan 8.360 nan 0.000 0.397 574 F N 0.000 119.964 119.950 0.023 0.000 2.286 574 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 574 F CA 0.000 58.010 58.000 0.017 0.000 1.383 574 F CB 0.000 39.012 39.000 0.020 0.000 1.145 574 F HN 0.000 nan 8.300 nan 0.000 0.574