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 3m1b_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.129 176.117 0.021 0.000 1.063 1 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 Q N 1.328 121.188 119.800 0.101 0.000 2.373 2 Q HA 0.573 4.913 4.340 -0.000 0.000 0.255 2 Q C -0.858 175.262 176.000 0.200 0.000 0.980 2 Q CA -0.279 55.643 55.803 0.200 0.000 0.882 2 Q CB 1.049 29.875 28.738 0.147 0.000 1.249 2 Q HN 0.492 nan 8.270 nan 0.000 0.438 3 R N 0.205 120.892 120.500 0.311 0.000 2.817 3 R HA 0.419 4.759 4.340 -0.000 0.000 0.268 3 R C -0.961 175.516 176.300 0.295 0.000 1.027 3 R CA -0.678 55.568 56.100 0.243 0.000 0.928 3 R CB 2.086 32.501 30.300 0.192 0.000 1.228 3 R HN 0.516 nan 8.270 nan 0.000 0.469 4 T N 1.777 116.454 114.554 0.205 0.000 2.895 4 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 4 T C -2.540 172.250 174.700 0.149 0.000 1.014 4 T CA -2.247 59.966 62.100 0.190 0.000 1.037 4 T CB 1.351 70.307 68.868 0.147 0.000 1.006 4 T HN 0.253 nan 8.240 nan 0.000 0.468 5 P HA 0.317 nan 4.420 nan 0.000 0.292 5 P C -0.794 176.567 177.300 0.101 0.000 1.326 5 P CA -0.624 62.572 63.100 0.160 0.000 0.787 5 P CB 0.547 32.248 31.700 0.001 0.000 0.903 6 K N 3.964 124.425 120.400 0.100 0.000 2.350 6 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 6 K C -0.476 176.158 176.600 0.056 0.000 1.027 6 K CA -0.368 55.960 56.287 0.069 0.000 0.969 6 K CB 0.162 32.698 32.500 0.060 0.000 0.954 6 K HN 0.388 nan 8.250 nan 0.000 0.474 7 I N 2.852 123.462 120.570 0.066 0.000 2.569 7 I HA 0.302 4.471 4.170 -0.000 0.000 0.296 7 I C -0.566 175.627 176.117 0.127 0.000 1.028 7 I CA -0.606 60.738 61.300 0.074 0.000 1.082 7 I CB 2.091 40.123 38.000 0.052 0.000 1.264 7 I HN 0.543 nan 8.210 nan 0.000 0.429 8 Q N 3.814 123.719 119.800 0.175 0.000 2.340 8 Q HA 0.763 5.103 4.340 -0.000 0.000 0.276 8 Q C -1.739 174.384 176.000 0.205 0.000 1.048 8 Q CA -0.853 55.111 55.803 0.269 0.000 0.832 8 Q CB 3.572 32.567 28.738 0.428 0.000 1.373 8 Q HN 0.467 nan 8.270 nan 0.000 0.409 9 V N 2.136 122.185 119.914 0.225 0.000 2.638 9 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 9 V C -1.405 174.764 176.094 0.126 0.000 1.052 9 V CA -0.884 61.408 62.300 -0.012 0.000 0.885 9 V CB 1.135 32.989 31.823 0.051 0.000 0.999 9 V HN 0.776 nan 8.190 nan 0.000 0.424 10 Y N 0.924 121.104 120.300 -0.201 0.000 2.565 10 Y HA 0.713 5.263 4.550 0.001 0.000 0.330 10 Y C -0.222 175.467 175.900 -0.351 0.000 1.150 10 Y CA -1.162 56.860 58.100 -0.129 0.000 1.055 10 Y CB 1.005 39.488 38.460 0.038 0.000 1.337 10 Y HN 0.614 nan 8.280 nan 0.000 0.457 11 S N 2.701 118.350 115.700 -0.086 0.000 2.545 11 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 11 S C 0.947 175.653 174.600 0.178 0.000 1.299 11 S CA -0.604 57.567 58.200 -0.048 0.000 1.048 11 S CB 1.971 65.285 63.200 0.190 0.000 0.938 11 S HN 1.024 nan 8.310 nan 0.000 0.496 12 R N 1.911 122.502 120.500 0.151 0.000 2.075 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 12 R C 0.298 176.564 176.300 -0.057 0.000 1.140 12 R CA 1.173 57.291 56.100 0.031 0.000 0.928 12 R CB -0.519 29.723 30.300 -0.097 0.000 0.834 12 R HN 0.812 nan 8.270 nan 0.000 0.429 13 H N 0.693 119.862 119.070 0.164 0.000 2.547 13 H HA 0.247 4.803 4.556 -0.001 0.000 0.362 13 H C -1.985 173.455 175.328 0.186 0.000 1.181 13 H CA -2.063 54.071 56.048 0.142 0.000 1.376 13 H CB 0.653 30.494 29.762 0.130 0.000 1.488 13 H HN 0.253 nan 8.280 nan 0.000 0.583 14 P HA -0.004 nan 4.420 nan 0.000 0.271 14 P C -0.725 176.741 177.300 0.278 0.000 1.238 14 P CA -0.246 62.999 63.100 0.242 0.000 0.794 14 P CB 0.368 32.171 31.700 0.172 0.000 0.959 15 A N 1.351 124.344 122.820 0.288 0.000 2.438 15 A HA 0.161 4.481 4.320 -0.000 0.000 0.280 15 A C 0.103 177.791 177.584 0.174 0.000 1.160 15 A CA 0.220 52.441 52.037 0.306 0.000 0.821 15 A CB -0.634 18.554 19.000 0.313 0.000 1.101 15 A HN 0.442 nan 8.150 nan 0.000 0.515 16 E N 2.608 122.883 120.200 0.125 0.000 2.218 16 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 16 E C -0.966 175.641 176.600 0.012 0.000 0.879 16 E CA -0.869 55.565 56.400 0.056 0.000 0.762 16 E CB 1.330 31.052 29.700 0.036 0.000 1.166 16 E HN 0.688 nan 8.360 nan 0.000 0.415 17 N N 1.225 119.938 118.700 0.021 0.000 2.429 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.271 17 N C 0.945 176.444 175.510 -0.019 0.000 1.272 17 N CA 1.310 54.366 53.050 0.010 0.000 0.921 17 N CB 0.885 39.386 38.487 0.022 0.000 1.128 17 N HN 0.923 nan 8.380 nan 0.000 0.481 18 G N 2.292 111.065 108.800 -0.045 0.000 2.184 18 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 18 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 18 G C 0.291 175.145 174.900 -0.076 0.000 0.975 18 G CA 0.589 45.657 45.100 -0.053 0.000 0.642 18 G HN 0.638 nan 8.290 nan 0.000 0.536 19 K N 1.211 121.558 120.400 -0.088 0.000 2.227 19 K HA 0.563 4.883 4.320 -0.000 0.000 0.280 19 K C 0.759 177.269 176.600 -0.151 0.000 1.041 19 K CA 0.152 56.385 56.287 -0.089 0.000 0.905 19 K CB 0.849 33.315 32.500 -0.056 0.000 1.068 19 K HN 0.178 nan 8.250 nan 0.000 0.470 20 S N 3.411 119.031 115.700 -0.133 0.000 2.558 20 S HA 0.020 4.490 4.470 -0.000 0.000 0.288 20 S C -0.220 174.310 174.600 -0.116 0.000 1.318 20 S CA 0.014 58.117 58.200 -0.162 0.000 1.056 20 S CB 0.200 63.341 63.200 -0.098 0.000 0.853 20 S HN 0.906 nan 8.310 nan 0.000 0.505 21 N N 1.692 120.316 118.700 -0.127 0.000 3.680 21 N HA 0.487 5.227 4.740 -0.000 0.000 0.336 21 N C -1.857 173.822 175.510 0.282 0.000 1.502 21 N CA -0.363 52.768 53.050 0.135 0.000 0.658 21 N CB 0.493 39.069 38.487 0.149 0.000 3.070 21 N HN 0.560 nan 8.380 nan 0.000 0.554 22 F N 0.278 120.480 119.950 0.420 0.000 2.626 22 F HA 0.654 5.183 4.527 0.003 0.000 0.311 22 F C -0.877 174.908 175.800 -0.024 0.000 1.088 22 F CA -0.596 57.563 58.000 0.265 0.000 0.949 22 F CB 1.960 41.041 39.000 0.134 0.000 1.322 22 F HN 0.242 nan 8.300 nan 0.000 0.461 23 L N 2.813 123.937 121.223 -0.165 0.000 2.422 23 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 23 L C -1.629 175.028 176.870 -0.354 0.000 0.984 23 L CA -0.328 54.114 54.840 -0.664 0.000 0.819 23 L CB 1.947 43.197 42.059 -1.348 0.000 1.330 23 L HN 0.513 nan 8.230 nan 0.000 0.410 24 N N 2.424 120.807 118.700 -0.528 0.000 2.238 24 N HA 0.492 5.232 4.740 -0.000 0.000 0.302 24 N C -1.656 173.493 175.510 -0.602 0.000 1.072 24 N CA -0.338 52.425 53.050 -0.477 0.000 0.792 24 N CB 2.188 40.332 38.487 -0.571 0.000 1.425 24 N HN 0.559 nan 8.380 nan 0.000 0.478 25 c N 2.534 120.996 118.600 -0.228 0.000 2.345 25 c HA 0.509 5.079 4.570 -0.000 0.000 0.323 25 c C -0.963 173.213 174.090 0.143 0.000 1.276 25 c CA -0.554 55.720 56.329 -0.092 0.000 1.543 25 c CB -0.872 41.623 42.510 -0.024 0.000 2.211 25 c HN 0.737 nan 8.230 nan 0.000 0.493 26 Y N 6.127 126.451 120.300 0.041 0.000 2.658 26 Y HA 0.509 5.059 4.550 -0.001 0.000 0.362 26 Y C -0.498 175.531 175.900 0.215 0.000 1.017 26 Y CA -0.646 57.562 58.100 0.179 0.000 1.134 26 Y CB 0.408 39.023 38.460 0.258 0.000 1.144 26 Y HN 0.498 nan 8.280 nan 0.000 0.655 27 V N 3.959 123.909 119.914 0.059 0.000 2.488 27 V HA 0.521 4.641 4.120 -0.000 0.000 0.277 27 V C -0.218 175.947 176.094 0.119 0.000 1.046 27 V CA 0.042 62.364 62.300 0.036 0.000 0.986 27 V CB 0.432 32.259 31.823 0.007 0.000 0.989 27 V HN 0.722 nan 8.190 nan 0.000 0.475 28 S N 2.161 117.890 115.700 0.048 0.000 2.562 28 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 28 S C 0.245 174.856 174.600 0.019 0.000 1.160 28 S CA -0.066 58.098 58.200 -0.060 0.000 0.933 28 S CB 1.633 64.468 63.200 -0.607 0.000 1.100 28 S HN 1.796 nan 8.310 nan 0.000 0.468 29 G N 1.153 109.914 108.800 -0.065 0.000 2.183 29 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.168 29 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.168 29 G C -0.273 174.634 174.900 0.011 0.000 1.008 29 G CA -0.171 44.916 45.100 -0.022 0.000 0.677 29 G HN 1.347 nan 8.290 nan 0.000 0.498 30 F N 0.652 120.613 119.950 0.019 0.000 2.370 30 F HA 0.891 5.418 4.527 0.000 0.000 0.324 30 F C 0.191 176.078 175.800 0.144 0.000 1.116 30 F CA -1.510 56.450 58.000 -0.067 0.000 1.123 30 F CB 0.965 39.710 39.000 -0.424 0.000 1.238 30 F HN 0.111 nan 8.300 nan 0.000 0.536 31 H N 2.151 121.397 119.070 0.293 0.000 2.947 31 H HA 0.311 4.868 4.556 0.000 0.000 0.354 31 H C -2.654 173.014 175.328 0.567 0.000 1.085 31 H CA -1.648 54.647 56.048 0.412 0.000 1.253 31 H CB 3.149 33.031 29.762 0.199 0.000 1.757 31 H HN 0.423 nan 8.280 nan 0.000 0.523 32 P HA -0.028 nan 4.420 nan 0.000 0.330 32 P C 0.717 178.140 177.300 0.205 0.000 1.434 32 P CA 0.635 63.827 63.100 0.153 0.000 0.873 32 P CB 0.652 32.463 31.700 0.185 0.000 2.146 33 S N -3.387 112.311 115.700 -0.003 0.000 2.559 33 S HA 0.123 4.593 4.470 -0.000 0.000 0.226 33 S C 0.504 175.120 174.600 0.027 0.000 1.030 33 S CA -0.204 57.893 58.200 -0.171 0.000 0.956 33 S CB -0.588 62.218 63.200 -0.657 0.000 0.900 33 S HN 0.062 nan 8.310 nan 0.000 0.510 34 D N 1.546 121.986 120.400 0.068 0.000 2.390 34 D HA 0.561 5.200 4.640 -0.000 0.000 0.249 34 D C -0.603 175.717 176.300 0.034 0.000 1.144 34 D CA 0.434 54.451 54.000 0.029 0.000 0.880 34 D CB 0.871 41.676 40.800 0.009 0.000 1.182 34 D HN 0.423 nan 8.370 nan 0.000 0.451 35 I N 1.333 121.860 120.570 -0.072 0.000 2.947 35 I HA 0.083 4.253 4.170 -0.000 0.000 0.301 35 I C -1.123 174.907 176.117 -0.144 0.000 1.453 35 I CA -0.605 60.605 61.300 -0.150 0.000 0.984 35 I CB 2.473 40.232 38.000 -0.402 0.000 1.333 35 I HN 0.086 nan 8.210 nan 0.000 0.475 36 E N 4.838 124.945 120.200 -0.155 0.000 2.186 36 E HA 0.426 4.776 4.350 -0.000 0.000 0.255 36 E C -1.752 174.710 176.600 -0.230 0.000 0.881 36 E CA -0.467 55.833 56.400 -0.166 0.000 0.752 36 E CB 1.757 31.386 29.700 -0.118 0.000 1.176 36 E HN 0.311 nan 8.360 nan 0.000 0.421 37 V N 3.998 123.697 119.914 -0.358 0.000 2.481 37 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 37 V C -0.050 175.782 176.094 -0.437 0.000 1.042 37 V CA -0.567 61.437 62.300 -0.493 0.000 0.928 37 V CB 1.678 32.934 31.823 -0.944 0.000 0.986 37 V HN 0.550 nan 8.190 nan 0.000 0.462 38 D N 3.277 123.499 120.400 -0.297 0.000 2.936 38 D HA 0.485 5.125 4.640 -0.000 0.000 0.238 38 D C -0.842 175.379 176.300 -0.130 0.000 1.248 38 D CA -0.294 53.589 54.000 -0.195 0.000 0.903 38 D CB 2.297 43.022 40.800 -0.124 0.000 1.544 38 D HN 0.321 nan 8.370 nan 0.000 0.543 39 L N 2.029 123.197 121.223 -0.091 0.000 2.334 39 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 39 L C -0.166 176.716 176.870 0.020 0.000 1.075 39 L CA -0.782 54.044 54.840 -0.024 0.000 0.804 39 L CB 0.991 43.043 42.059 -0.012 0.000 1.174 39 L HN 0.138 nan 8.230 nan 0.000 0.438 40 L N 3.344 124.605 121.223 0.062 0.000 2.349 40 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 40 L C -0.034 176.864 176.870 0.047 0.000 0.996 40 L CA -0.525 54.341 54.840 0.043 0.000 0.825 40 L CB 1.771 43.839 42.059 0.015 0.000 1.243 40 L HN 0.552 nan 8.230 nan 0.000 0.412 41 K N 4.277 124.674 120.400 -0.006 0.000 2.265 41 K HA 0.165 4.485 4.320 -0.000 0.000 0.242 41 K C -0.691 175.804 176.600 -0.175 0.000 1.137 41 K CA -0.364 55.813 56.287 -0.183 0.000 1.082 41 K CB -0.040 32.446 32.500 -0.025 0.000 1.731 41 K HN 0.720 nan 8.250 nan 0.000 0.392 42 N N 2.136 120.723 118.700 -0.188 0.000 2.568 42 N HA -0.198 4.542 4.740 -0.000 0.000 0.277 42 N C 0.672 176.148 175.510 -0.057 0.000 1.200 42 N CA 1.183 54.170 53.050 -0.105 0.000 0.702 42 N CB -1.527 36.900 38.487 -0.100 0.000 0.889 42 N HN 0.886 nan 8.380 nan 0.000 0.546 43 G N 0.032 108.809 108.800 -0.038 0.000 3.246 43 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.227 43 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.227 43 G C -0.016 174.872 174.900 -0.020 0.000 1.291 43 G CA 0.809 45.895 45.100 -0.024 0.000 0.900 43 G HN 0.677 nan 8.290 nan 0.000 0.538 44 E N 2.168 122.355 120.200 -0.022 0.000 2.415 44 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 44 E C 0.908 177.505 176.600 -0.005 0.000 0.995 44 E CA -0.190 56.202 56.400 -0.013 0.000 0.915 44 E CB 0.418 30.111 29.700 -0.012 0.000 0.951 44 E HN 0.533 nan 8.360 nan 0.000 0.449 45 R N 2.259 122.756 120.500 -0.005 0.000 2.774 45 R HA 0.278 4.618 4.340 -0.000 0.000 0.269 45 R C 0.087 176.395 176.300 0.015 0.000 1.068 45 R CA -0.034 56.065 56.100 -0.002 0.000 1.180 45 R CB 0.331 30.623 30.300 -0.014 0.000 1.077 45 R HN 0.451 nan 8.270 nan 0.000 0.513 46 I N 1.384 121.967 120.570 0.021 0.000 2.389 46 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 46 I C 0.899 177.027 176.117 0.018 0.000 0.999 46 I CA -0.461 60.858 61.300 0.033 0.000 1.129 46 I CB 1.912 39.947 38.000 0.059 0.000 1.288 46 I HN 0.556 nan 8.210 nan 0.000 0.444 47 E N 4.303 124.512 120.200 0.015 0.000 2.060 47 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 47 E C 1.457 178.061 176.600 0.007 0.000 0.974 47 E CA 0.811 57.217 56.400 0.010 0.000 0.808 47 E CB -0.108 29.597 29.700 0.008 0.000 0.768 47 E HN 0.604 nan 8.360 nan 0.000 0.453 48 K N 2.010 122.411 120.400 0.002 0.000 3.000 48 K HA 0.261 4.581 4.320 -0.000 0.000 0.265 48 K C -0.024 176.554 176.600 -0.037 0.000 1.260 48 K CA 0.089 56.369 56.287 -0.013 0.000 1.209 48 K CB -0.984 31.509 32.500 -0.012 0.000 1.484 48 K HN -0.091 nan 8.250 nan 0.000 0.283 49 V N 1.740 121.637 119.914 -0.029 0.000 2.378 49 V HA 0.306 4.425 4.120 -0.000 0.000 0.288 49 V C -0.219 175.809 176.094 -0.109 0.000 1.016 49 V CA -0.867 61.404 62.300 -0.050 0.000 0.840 49 V CB 1.336 33.190 31.823 0.051 0.000 0.994 49 V HN 0.782 nan 8.190 nan 0.000 0.431 50 E N 2.533 122.475 120.200 -0.431 0.000 2.267 50 E HA 0.697 5.047 4.350 -0.000 0.000 0.258 50 E C -0.925 175.189 176.600 -0.810 0.000 1.074 50 E CA -0.675 55.353 56.400 -0.620 0.000 0.915 50 E CB 1.492 30.688 29.700 -0.841 0.000 1.186 50 E HN 0.962 nan 8.360 nan 0.000 0.439 51 H N -2.284 116.370 119.070 -0.693 0.000 3.026 51 H HA 0.433 4.989 4.556 -0.000 0.000 0.352 51 H C -0.893 174.412 175.328 -0.038 0.000 1.090 51 H CA -0.991 54.719 56.048 -0.562 0.000 1.268 51 H CB 0.965 29.976 29.762 -1.253 0.000 1.816 51 H HN 0.422 nan 8.280 nan 0.000 0.518 52 S N 2.063 117.821 115.700 0.097 0.000 2.640 52 S HA 0.131 4.601 4.470 -0.000 0.000 0.262 52 S C -0.064 174.525 174.600 -0.018 0.000 1.232 52 S CA -0.800 57.399 58.200 -0.002 0.000 0.988 52 S CB 0.619 63.837 63.200 0.029 0.000 1.034 52 S HN 0.744 nan 8.310 nan 0.000 0.569 53 D N 0.695 121.093 120.400 -0.004 0.000 2.350 53 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 53 D C 0.026 176.362 176.300 0.059 0.000 1.119 53 D CA -0.054 53.958 54.000 0.021 0.000 0.886 53 D CB 0.699 41.495 40.800 -0.007 0.000 1.195 53 D HN 0.454 nan 8.370 nan 0.000 0.437 54 L N 2.027 123.292 121.223 0.070 0.000 2.578 54 L HA -0.029 4.310 4.340 -0.000 0.000 0.279 54 L C 0.437 177.274 176.870 -0.055 0.000 1.227 54 L CA 0.999 55.859 54.840 0.034 0.000 0.900 54 L CB 0.489 42.554 42.059 0.011 0.000 1.144 54 L HN 0.261 nan 8.230 nan 0.000 0.496 55 S N 3.208 118.784 115.700 -0.208 0.000 2.542 55 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 55 S C -0.843 173.247 174.600 -0.849 0.000 1.148 55 S CA -0.791 57.108 58.200 -0.502 0.000 0.886 55 S CB 0.858 63.733 63.200 -0.542 0.000 1.109 55 S HN 0.395 nan 8.310 nan 0.000 0.458 56 F N 1.814 121.506 119.950 -0.430 0.000 2.572 56 F HA 0.936 5.463 4.527 -0.000 0.000 0.342 56 F C 0.375 176.126 175.800 -0.082 0.000 1.064 56 F CA -0.700 57.101 58.000 -0.331 0.000 1.008 56 F CB 0.639 39.489 39.000 -0.249 0.000 1.303 56 F HN 0.572 nan 8.300 nan 0.000 0.492 57 S N -0.351 115.508 115.700 0.265 0.000 2.776 57 S HA 0.424 4.894 4.470 -0.000 0.000 0.306 57 S C 0.728 175.293 174.600 -0.059 0.000 1.114 57 S CA -0.560 57.737 58.200 0.163 0.000 0.973 57 S CB 1.433 64.721 63.200 0.147 0.000 1.250 57 S HN 0.524 nan 8.310 nan 0.000 0.549 58 K N 1.053 121.351 120.400 -0.171 0.000 2.026 58 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 58 K C 1.286 177.570 176.600 -0.527 0.000 1.048 58 K CA 1.750 57.809 56.287 -0.380 0.000 0.929 58 K CB -1.523 30.852 32.500 -0.208 0.000 0.713 58 K HN 0.911 nan 8.250 nan 0.000 0.439 59 D N -2.107 118.153 120.400 -0.234 0.000 2.400 59 D HA -0.153 4.487 4.640 -0.000 0.000 0.242 59 D C 0.317 176.607 176.300 -0.016 0.000 1.077 59 D CA 0.414 54.356 54.000 -0.096 0.000 0.943 59 D CB -0.702 40.083 40.800 -0.025 0.000 0.882 59 D HN 0.636 nan 8.370 nan 0.000 0.529 60 W N -0.340 120.869 121.300 -0.151 0.000 1.133 60 W HA -0.325 4.334 4.660 -0.000 0.000 0.228 60 W C 0.669 176.897 176.519 -0.485 0.000 0.949 60 W CA 0.832 57.964 57.345 -0.354 0.000 0.374 60 W CB -2.112 27.116 29.460 -0.386 0.000 1.948 60 W HN 0.215 nan 8.180 nan 0.000 1.281 61 S N 1.540 117.151 115.700 -0.148 0.000 2.568 61 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 61 S C -0.155 174.205 174.600 -0.400 0.000 1.338 61 S CA -0.309 57.730 58.200 -0.269 0.000 1.045 61 S CB 0.342 63.482 63.200 -0.101 0.000 0.873 61 S HN 0.124 nan 8.310 nan 0.000 0.516 62 F N 1.607 121.367 119.950 -0.317 0.000 2.378 62 F HA 0.579 5.106 4.527 -0.000 0.000 0.325 62 F C 0.349 175.792 175.800 -0.595 0.000 1.097 62 F CA -1.056 56.663 58.000 -0.469 0.000 1.079 62 F CB 0.502 39.178 39.000 -0.540 0.000 1.240 62 F HN 0.732 nan 8.300 nan 0.000 0.519 63 Y N -0.301 119.983 120.300 -0.027 0.000 2.630 63 Y HA 0.871 5.421 4.550 -0.001 0.000 0.337 63 Y C -1.516 174.513 175.900 0.215 0.000 1.051 63 Y CA -2.017 56.084 58.100 0.000 0.000 1.121 63 Y CB 1.337 39.850 38.460 0.087 0.000 1.299 63 Y HN 0.616 nan 8.280 nan 0.000 0.498 64 L N 2.446 123.983 121.223 0.522 0.000 2.565 64 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 64 L C -2.113 175.092 176.870 0.558 0.000 0.932 64 L CA -0.939 54.203 54.840 0.504 0.000 0.878 64 L CB 2.360 44.718 42.059 0.497 0.000 1.333 64 L HN 0.837 nan 8.230 nan 0.000 0.409 65 L N 3.818 125.329 121.223 0.481 0.000 2.322 65 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 65 L C -1.625 175.467 176.870 0.371 0.000 1.014 65 L CA 0.058 55.150 54.840 0.420 0.000 0.815 65 L CB 1.500 43.727 42.059 0.280 0.000 1.247 65 L HN 0.426 nan 8.230 nan 0.000 0.421 66 Y N 4.703 125.166 120.300 0.271 0.000 2.409 66 Y HA 0.622 5.172 4.550 -0.001 0.000 0.343 66 Y C -0.931 175.104 175.900 0.226 0.000 0.973 66 Y CA -0.226 58.003 58.100 0.215 0.000 1.064 66 Y CB 1.750 40.254 38.460 0.073 0.000 1.207 66 Y HN 0.584 nan 8.280 nan 0.000 0.452 67 Y N -0.300 120.072 120.300 0.121 0.000 2.562 67 Y HA 0.800 5.350 4.550 0.000 0.000 0.345 67 Y C -0.990 174.955 175.900 0.074 0.000 1.045 67 Y CA -1.500 56.648 58.100 0.080 0.000 1.028 67 Y CB 1.731 40.267 38.460 0.126 0.000 1.297 67 Y HN 0.470 nan 8.280 nan 0.000 0.463 68 T N 1.256 115.865 114.554 0.092 0.000 2.933 68 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 68 T C -1.702 172.857 174.700 -0.235 0.000 1.092 68 T CA -0.677 61.386 62.100 -0.062 0.000 1.008 68 T CB 1.448 70.259 68.868 -0.095 0.000 1.102 68 T HN 0.868 nan 8.240 nan 0.000 0.469 69 E N 3.811 123.754 120.200 -0.428 0.000 2.223 69 E HA 0.463 4.813 4.350 -0.000 0.000 0.282 69 E C -1.038 175.426 176.600 -0.227 0.000 1.046 69 E CA -0.561 55.379 56.400 -0.767 0.000 0.857 69 E CB 0.322 29.579 29.700 -0.738 0.000 1.055 69 E HN 0.448 nan 8.360 nan 0.000 0.409 70 F N 1.562 121.271 119.950 -0.401 0.000 2.563 70 F HA 0.553 5.079 4.527 -0.002 0.000 0.316 70 F C -1.227 174.489 175.800 -0.141 0.000 1.076 70 F CA -1.265 56.587 58.000 -0.246 0.000 0.921 70 F CB 1.589 40.375 39.000 -0.357 0.000 1.209 70 F HN 0.039 nan 8.300 nan 0.000 0.462 71 T N 4.858 119.206 114.554 -0.343 0.000 2.809 71 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 71 T C -2.786 171.741 174.700 -0.288 0.000 1.015 71 T CA -1.031 60.831 62.100 -0.396 0.000 0.954 71 T CB 1.311 70.076 68.868 -0.170 0.000 0.950 71 T HN 0.467 nan 8.240 nan 0.000 0.450 72 P HA 0.714 nan 4.420 nan 0.000 0.285 72 P C -0.876 176.473 177.300 0.081 0.000 1.269 72 P CA -0.563 62.518 63.100 -0.033 0.000 0.844 72 P CB 1.223 32.886 31.700 -0.061 0.000 1.094 73 T N -0.793 113.876 114.554 0.192 0.000 2.883 73 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 73 T C 0.836 175.617 174.700 0.135 0.000 1.158 73 T CA -0.265 61.907 62.100 0.121 0.000 1.007 73 T CB 2.117 71.034 68.868 0.082 0.000 1.186 73 T HN 0.358 nan 8.240 nan 0.000 0.499 74 E N 1.453 121.702 120.200 0.081 0.000 2.038 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 74 E C 2.418 179.046 176.600 0.046 0.000 1.000 74 E CA 2.398 58.833 56.400 0.058 0.000 0.803 74 E CB -0.276 29.443 29.700 0.032 0.000 0.750 74 E HN 0.679 nan 8.360 nan 0.000 0.448 75 K N 1.001 121.420 120.400 0.032 0.000 2.097 75 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 75 K C 0.709 177.307 176.600 -0.004 0.000 1.050 75 K CA 1.570 57.863 56.287 0.010 0.000 0.938 75 K CB -0.981 31.521 32.500 0.004 0.000 0.718 75 K HN 0.248 nan 8.250 nan 0.000 0.442 76 D N 1.616 122.018 120.400 0.003 0.000 2.451 76 D HA 0.292 4.932 4.640 -0.000 0.000 0.254 76 D C 0.406 176.640 176.300 -0.109 0.000 1.204 76 D CA 0.674 54.625 54.000 -0.082 0.000 0.896 76 D CB 0.445 41.219 40.800 -0.044 0.000 1.136 76 D HN 0.666 nan 8.370 nan 0.000 0.499 77 E N 2.271 122.361 120.200 -0.183 0.000 2.314 77 E HA 0.466 4.816 4.350 -0.000 0.000 0.262 77 E C -1.037 175.397 176.600 -0.277 0.000 1.093 77 E CA -0.431 55.913 56.400 -0.094 0.000 0.908 77 E CB 1.015 30.692 29.700 -0.038 0.000 1.091 77 E HN 0.467 nan 8.360 nan 0.000 0.425 78 Y N -1.325 119.116 120.300 0.235 0.000 2.396 78 Y HA 0.621 5.172 4.550 0.003 0.000 0.332 78 Y C 0.089 176.103 175.900 0.189 0.000 1.034 78 Y CA -0.347 57.885 58.100 0.221 0.000 1.057 78 Y CB 2.405 41.036 38.460 0.284 0.000 1.220 78 Y HN 0.877 nan 8.280 nan 0.000 0.440 79 A N 1.336 124.298 122.820 0.235 0.000 2.539 79 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 79 A C -1.721 175.905 177.584 0.071 0.000 1.073 79 A CA -0.710 51.412 52.037 0.142 0.000 0.700 79 A CB 1.325 20.379 19.000 0.090 0.000 1.296 79 A HN 0.799 nan 8.150 nan 0.000 0.405 80 c N 1.958 120.581 118.600 0.039 0.000 2.281 80 c HA 0.693 5.263 4.570 -0.000 0.000 0.323 80 c C 0.253 174.323 174.090 -0.033 0.000 1.270 80 c CA -0.500 55.818 56.329 -0.018 0.000 1.559 80 c CB -0.166 42.329 42.510 -0.026 0.000 2.239 80 c HN 0.821 nan 8.230 nan 0.000 0.488 81 R N 4.619 125.081 120.500 -0.064 0.000 2.312 81 R HA 0.750 5.090 4.340 -0.000 0.000 0.311 81 R C -1.508 174.725 176.300 -0.112 0.000 1.004 81 R CA -0.158 55.901 56.100 -0.070 0.000 0.902 81 R CB 1.130 31.392 30.300 -0.063 0.000 1.073 81 R HN 0.631 nan 8.270 nan 0.000 0.457 82 V N 3.788 123.645 119.914 -0.095 0.000 2.808 82 V HA 0.325 4.445 4.120 -0.000 0.000 0.308 82 V C -0.984 175.057 176.094 -0.088 0.000 1.099 82 V CA -1.012 61.213 62.300 -0.124 0.000 0.920 82 V CB 2.190 33.933 31.823 -0.133 0.000 1.014 82 V HN 0.754 nan 8.190 nan 0.000 0.425 83 N N 1.938 120.581 118.700 -0.094 0.000 2.504 83 N HA 0.367 5.107 4.740 -0.000 0.000 0.280 83 N C -1.091 174.409 175.510 -0.018 0.000 1.052 83 N CA -0.407 52.613 53.050 -0.050 0.000 0.887 83 N CB 1.176 39.632 38.487 -0.051 0.000 1.323 83 N HN 0.917 nan 8.380 nan 0.000 0.509 84 H N 1.762 120.767 119.070 -0.108 0.000 2.615 84 H HA 0.286 4.842 4.556 -0.000 0.000 0.346 84 H C 1.153 176.459 175.328 -0.037 0.000 1.200 84 H CA -0.682 55.311 56.048 -0.093 0.000 1.264 84 H CB 1.735 31.447 29.762 -0.083 0.000 1.699 84 H HN 0.296 nan 8.280 nan 0.000 0.567 85 V N 0.029 119.571 119.914 -0.619 0.000 2.490 85 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 85 V C 2.044 177.990 176.094 -0.246 0.000 1.061 85 V CA 1.979 64.037 62.300 -0.404 0.000 1.064 85 V CB -1.466 30.121 31.823 -0.394 0.000 0.670 85 V HN 0.859 nan 8.190 nan 0.000 0.461 86 T N -1.367 113.060 114.554 -0.212 0.000 3.113 86 T HA 0.193 4.543 4.350 -0.000 0.000 0.263 86 T C 0.684 175.428 174.700 0.074 0.000 1.143 86 T CA 0.347 62.486 62.100 0.064 0.000 1.090 86 T CB -0.661 68.370 68.868 0.272 0.000 0.922 86 T HN 0.455 nan 8.240 nan 0.000 0.521 87 L N 2.347 123.601 121.223 0.052 0.000 2.270 87 L HA 0.334 4.674 4.340 -0.000 0.000 0.286 87 L C 1.168 178.041 176.870 0.005 0.000 1.059 87 L CA -0.637 54.226 54.840 0.039 0.000 0.839 87 L CB 0.985 43.070 42.059 0.044 0.000 1.221 87 L HN 0.148 nan 8.230 nan 0.000 0.431 88 S N 2.178 117.883 115.700 0.008 0.000 2.441 88 S HA -0.182 4.287 4.470 -0.000 0.000 0.242 88 S C 0.572 175.168 174.600 -0.006 0.000 1.018 88 S CA 1.221 59.421 58.200 -0.001 0.000 0.988 88 S CB -0.316 62.887 63.200 0.005 0.000 0.778 88 S HN 0.804 nan 8.310 nan 0.000 0.498 89 Q N -0.850 118.947 119.800 -0.004 0.000 2.575 89 Q HA 0.403 4.743 4.340 -0.000 0.000 0.290 89 Q C -3.489 172.505 176.000 -0.010 0.000 0.963 89 Q CA -2.434 53.363 55.803 -0.009 0.000 0.783 89 Q CB 1.073 29.807 28.738 -0.006 0.000 1.467 89 Q HN -0.091 nan 8.270 nan 0.000 0.402 90 P HA -0.018 nan 4.420 nan 0.000 0.266 90 P C -0.531 176.758 177.300 -0.018 0.000 1.215 90 P CA 0.013 63.099 63.100 -0.025 0.000 0.763 90 P CB 0.838 32.517 31.700 -0.034 0.000 0.806 91 K N 4.318 124.708 120.400 -0.016 0.000 2.218 91 K HA 0.378 4.698 4.320 -0.000 0.000 0.276 91 K C -0.103 176.490 176.600 -0.011 0.000 1.022 91 K CA -0.490 55.793 56.287 -0.007 0.000 0.946 91 K CB -0.206 32.294 32.500 0.001 0.000 1.000 91 K HN 0.418 nan 8.250 nan 0.000 0.468 92 I N 3.282 123.852 120.570 0.000 0.000 2.418 92 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 92 I C -0.805 175.326 176.117 0.023 0.000 1.008 92 I CA -1.070 60.233 61.300 0.005 0.000 1.104 92 I CB 2.246 40.248 38.000 0.004 0.000 1.264 92 I HN 0.275 nan 8.210 nan 0.000 0.438 93 V N 4.273 124.208 119.914 0.034 0.000 2.495 93 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 93 V C 0.051 176.200 176.094 0.091 0.000 1.031 93 V CA -0.920 61.416 62.300 0.059 0.000 0.871 93 V CB 1.639 33.501 31.823 0.064 0.000 0.988 93 V HN 0.536 nan 8.190 nan 0.000 0.432 94 K N 2.840 123.301 120.400 0.101 0.000 2.227 94 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 94 K C -0.719 176.001 176.600 0.201 0.000 1.041 94 K CA -0.676 55.691 56.287 0.133 0.000 0.905 94 K CB 1.497 34.045 32.500 0.081 0.000 1.068 94 K HN 0.738 nan 8.250 nan 0.000 0.470 95 W N 3.259 124.598 121.300 0.064 0.000 2.238 95 W HA 0.259 4.917 4.660 -0.003 0.000 0.321 95 W C -0.226 176.342 176.519 0.082 0.000 1.293 95 W CA -0.707 56.680 57.345 0.070 0.000 1.204 95 W CB 0.506 30.002 29.460 0.061 0.000 1.167 95 W HN 0.595 nan 8.180 nan 0.000 0.553 96 D N 5.823 126.033 120.400 -0.317 0.000 2.373 96 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 96 D C -0.054 175.698 176.300 -0.912 0.000 1.091 96 D CA -0.579 53.110 54.000 -0.518 0.000 0.840 96 D CB 0.613 41.324 40.800 -0.147 0.000 1.060 96 D HN 0.526 nan 8.370 nan 0.000 0.502 97 R N 2.766 122.521 120.500 -1.241 0.000 2.537 97 R HA 0.226 4.566 4.340 -0.000 0.000 0.280 97 R C -0.550 175.644 176.300 -0.176 0.000 1.058 97 R CA -0.195 55.498 56.100 -0.679 0.000 1.057 97 R CB 0.250 30.195 30.300 -0.591 0.000 0.973 97 R HN 0.302 nan 8.270 nan 0.000 0.438 98 D N 1.026 121.459 120.400 0.055 0.000 2.778 98 D HA -0.178 4.462 4.640 -0.000 0.000 0.246 98 D C -0.700 175.638 176.300 0.065 0.000 1.107 98 D CA 1.127 55.167 54.000 0.067 0.000 0.732 98 D CB -0.897 39.915 40.800 0.020 0.000 1.055 98 D HN 0.631 nan 8.370 nan 0.000 0.429 99 M N 0.000 119.690 119.600 0.150 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.394 55.300 0.156 0.000 0.988 99 M CB 0.000 32.726 32.600 0.211 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411