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 2z21_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNFSQAcYNS AIQGSVLTST cIRTNGGYNT SSIDLNSVIE NVDGSLKWQG DATA SEQUENCE SNFIETcRNT QLAGSSELAA EcKTRAQQFV STKINLDDHI AAIDGTLKYE DATA SEQUENCE LE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.007 0.000 0.946 2 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 3 N N -0.274 118.435 118.700 0.015 0.000 2.747 3 N HA -0.258 4.482 4.740 0.000 0.000 0.249 3 N C 1.169 176.647 175.510 -0.053 0.000 1.107 3 N CA 0.826 53.849 53.050 -0.045 0.000 0.707 3 N CB -1.185 37.260 38.487 -0.069 0.000 1.054 3 N HN 0.755 nan 8.380 nan 0.000 0.555 4 F N 0.255 120.182 119.950 -0.037 0.000 2.192 4 F HA -0.191 4.336 4.527 0.000 0.000 0.301 4 F C 2.258 178.029 175.800 -0.049 0.000 1.079 4 F CA 1.203 59.186 58.000 -0.027 0.000 1.303 4 F CB -0.699 38.301 39.000 0.000 0.000 1.024 4 F HN 0.175 nan 8.300 nan 0.000 0.494 5 S N -0.215 114.721 115.700 -1.273 0.000 2.469 5 S HA -0.207 4.263 4.470 0.000 0.000 0.238 5 S C 1.660 175.954 174.600 -0.509 0.000 0.998 5 S CA 1.078 58.648 58.200 -1.049 0.000 0.957 5 S CB -0.831 61.840 63.200 -0.882 0.000 0.764 5 S HN 0.734 nan 8.310 nan 0.000 0.514 6 Q N 0.201 119.795 119.800 -0.344 0.000 2.472 6 Q HA 0.318 4.658 4.340 0.000 0.000 0.208 6 Q C 1.526 177.423 176.000 -0.172 0.000 0.958 6 Q CA 0.782 56.455 55.803 -0.216 0.000 0.932 6 Q CB 0.011 28.665 28.738 -0.140 0.000 1.007 6 Q HN 0.795 nan 8.270 nan 0.000 0.508 7 A N -1.125 121.590 122.820 -0.174 0.000 2.600 7 A HA 0.241 4.561 4.320 0.000 0.000 0.252 7 A C 0.009 177.559 177.584 -0.056 0.000 1.200 7 A CA -0.353 51.647 52.037 -0.062 0.000 0.981 7 A CB 0.491 19.500 19.000 0.015 0.000 1.207 7 A HN 0.249 nan 8.150 nan 0.000 0.577 8 c N -1.391 117.035 118.600 -0.291 0.000 2.848 8 c HA 0.877 5.447 4.570 0.000 0.000 0.317 8 c C -1.074 172.680 174.090 -0.561 0.000 1.260 8 c CA -0.812 55.428 56.329 -0.148 0.000 1.656 8 c CB 0.842 43.437 42.510 0.141 0.000 2.174 8 c HN 0.479 nan 8.230 nan 0.000 0.479 9 Y N 0.182 120.557 120.300 0.126 0.000 2.571 9 Y HA 0.381 4.931 4.550 0.000 0.000 0.341 9 Y C 0.350 176.289 175.900 0.066 0.000 1.076 9 Y CA -0.732 57.413 58.100 0.075 0.000 1.029 9 Y CB 0.962 39.453 38.460 0.052 0.000 1.308 9 Y HN 0.790 nan 8.280 nan 0.000 0.461 10 N N -0.131 118.683 118.700 0.191 0.000 2.740 10 N HA -0.171 4.569 4.740 0.000 0.000 0.248 10 N C -0.860 174.717 175.510 0.113 0.000 1.062 10 N CA 0.887 54.010 53.050 0.121 0.000 0.704 10 N CB -1.255 37.287 38.487 0.092 0.000 0.968 10 N HN 0.475 nan 8.380 nan 0.000 0.547 11 S N -0.017 115.759 115.700 0.127 0.000 2.576 11 S HA 0.639 5.109 4.470 0.000 0.000 0.276 11 S C 0.775 175.438 174.600 0.106 0.000 1.339 11 S CA 0.098 58.386 58.200 0.147 0.000 1.039 11 S CB 1.703 65.041 63.200 0.231 0.000 0.902 11 S HN 0.598 nan 8.310 nan 0.000 0.516 12 A N 2.200 125.076 122.820 0.092 0.000 2.574 12 A HA 0.743 5.064 4.320 0.000 0.000 0.297 12 A C -1.182 176.439 177.584 0.062 0.000 1.062 12 A CA -0.667 51.411 52.037 0.068 0.000 0.686 12 A CB 0.952 19.984 19.000 0.053 0.000 1.285 12 A HN 0.719 nan 8.150 nan 0.000 0.403 13 I N 1.150 121.755 120.570 0.058 0.000 2.406 13 I HA 0.502 4.672 4.170 0.000 0.000 0.290 13 I C -0.475 175.670 176.117 0.047 0.000 0.999 13 I CA -0.566 60.768 61.300 0.057 0.000 1.124 13 I CB 2.108 40.148 38.000 0.066 0.000 1.289 13 I HN 0.696 nan 8.210 nan 0.000 0.441 14 Q N 4.710 124.536 119.800 0.044 0.000 2.292 14 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 14 Q C 0.183 176.202 176.000 0.031 0.000 1.024 14 Q CA 0.294 56.116 55.803 0.031 0.000 0.768 14 Q CB 1.895 30.646 28.738 0.022 0.000 1.250 14 Q HN 0.841 nan 8.270 nan 0.000 0.447 15 G N 2.711 111.527 108.800 0.026 0.000 2.660 15 G HA2 -0.395 3.565 3.960 0.000 0.000 0.321 15 G HA3 -0.395 3.565 3.960 0.000 0.000 0.321 15 G C 0.641 175.570 174.900 0.048 0.000 1.246 15 G CA 0.944 46.051 45.100 0.012 0.000 1.000 15 G HN 1.381 nan 8.290 nan 0.000 0.550 16 S N -0.498 115.208 115.700 0.011 0.000 2.577 16 S HA 0.538 5.009 4.470 0.000 0.000 0.219 16 S C 0.381 175.053 174.600 0.120 0.000 0.962 16 S CA 0.669 58.922 58.200 0.087 0.000 0.921 16 S CB 0.526 63.662 63.200 -0.108 0.000 0.789 16 S HN 1.107 nan 8.310 nan 0.000 0.497 17 V N 2.666 122.623 119.914 0.071 0.000 2.398 17 V HA 0.515 4.636 4.120 0.000 0.000 0.286 17 V C -0.380 175.743 176.094 0.047 0.000 1.026 17 V CA -0.899 61.432 62.300 0.051 0.000 0.868 17 V CB 1.309 33.149 31.823 0.028 0.000 0.982 17 V HN 0.513 nan 8.190 nan 0.000 0.443 18 L N 5.424 126.664 121.223 0.029 0.000 2.275 18 L HA 0.692 5.033 4.340 0.000 0.000 0.288 18 L C 0.119 176.984 176.870 -0.009 0.000 1.046 18 L CA 0.867 55.708 54.840 0.001 0.000 0.805 18 L CB 1.526 43.547 42.059 -0.064 0.000 1.193 18 L HN 0.722 nan 8.230 nan 0.000 0.426 19 T N 3.643 118.207 114.554 0.017 0.000 2.841 19 T HA 0.656 5.006 4.350 0.000 0.000 0.283 19 T C -0.765 173.970 174.700 0.058 0.000 1.000 19 T CA -0.516 61.601 62.100 0.028 0.000 0.977 19 T CB 1.494 70.384 68.868 0.036 0.000 0.979 19 T HN 0.663 nan 8.240 nan 0.000 0.446 20 S N 0.938 116.681 115.700 0.073 0.000 2.618 20 S HA 0.717 5.187 4.470 0.000 0.000 0.277 20 S C -1.154 173.532 174.600 0.145 0.000 1.138 20 S CA -0.610 57.670 58.200 0.134 0.000 0.844 20 S CB 1.710 65.036 63.200 0.210 0.000 1.127 20 S HN 0.625 nan 8.310 nan 0.000 0.474 21 T N 2.211 116.878 114.554 0.187 0.000 2.772 21 T HA 0.575 4.925 4.350 0.000 0.000 0.288 21 T C -0.917 173.997 174.700 0.357 0.000 0.994 21 T CA -0.298 61.933 62.100 0.219 0.000 0.951 21 T CB -0.040 68.912 68.868 0.141 0.000 0.933 21 T HN 0.632 nan 8.240 nan 0.000 0.447 22 c N 3.474 122.284 118.600 0.350 0.000 2.561 22 c HA 0.565 5.135 4.570 0.000 0.000 0.319 22 c C 0.504 174.772 174.090 0.297 0.000 1.198 22 c CA -1.229 55.301 56.329 0.335 0.000 1.665 22 c CB 0.671 43.309 42.510 0.213 0.000 2.258 22 c HN 0.832 nan 8.230 nan 0.000 0.493 23 I N 3.051 123.744 120.570 0.206 0.000 2.517 23 I HA 0.133 4.303 4.170 0.000 0.000 0.285 23 I C 0.822 176.913 176.117 -0.042 0.000 1.106 23 I CA 0.379 61.632 61.300 -0.080 0.000 1.402 23 I CB 0.265 38.218 38.000 -0.078 0.000 1.399 23 I HN 0.611 nan 8.210 nan 0.000 0.535 24 R N 3.975 124.425 120.500 -0.084 0.000 2.641 24 R HA 0.121 4.461 4.340 0.000 0.000 0.269 24 R C 1.233 177.506 176.300 -0.045 0.000 1.074 24 R CA -0.348 55.730 56.100 -0.036 0.000 1.133 24 R CB 0.290 30.574 30.300 -0.028 0.000 1.029 24 R HN 0.593 nan 8.270 nan 0.000 0.488 25 T N 1.157 115.699 114.554 -0.021 0.000 2.699 25 T HA -0.179 4.171 4.350 0.000 0.000 0.268 25 T C 0.982 175.664 174.700 -0.030 0.000 1.036 25 T CA 1.838 63.926 62.100 -0.020 0.000 1.147 25 T CB -0.187 68.675 68.868 -0.009 0.000 0.862 25 T HN 0.610 nan 8.240 nan 0.000 0.446 26 N N 0.194 118.875 118.700 -0.031 0.000 2.280 26 N HA 0.411 5.151 4.740 0.000 0.000 0.192 26 N C 0.353 175.834 175.510 -0.047 0.000 1.109 26 N CA -0.014 53.017 53.050 -0.032 0.000 0.855 26 N CB 0.823 39.298 38.487 -0.020 0.000 0.974 26 N HN 0.476 nan 8.380 nan 0.000 0.482 27 G N -0.901 107.853 108.800 -0.075 0.000 2.428 27 G HA2 0.370 4.330 3.960 0.000 0.000 0.681 27 G HA3 0.370 4.330 3.960 0.000 0.000 0.681 27 G C -0.086 174.730 174.900 -0.140 0.000 1.340 27 G CA -0.724 44.308 45.100 -0.113 0.000 0.915 27 G HN 0.478 nan 8.290 nan 0.000 0.645 28 G N -0.826 107.839 108.800 -0.225 0.000 2.750 28 G HA2 0.272 4.233 3.960 0.000 0.000 0.228 28 G HA3 0.272 4.233 3.960 0.000 0.000 0.228 28 G C -0.514 174.182 174.900 -0.340 0.000 1.367 28 G CA 0.389 45.370 45.100 -0.199 0.000 0.871 28 G HN 1.867 nan 8.290 nan 0.000 0.560 29 Y N -0.145 120.171 120.300 0.025 0.000 2.536 29 Y HA 0.679 5.229 4.550 0.001 0.000 0.347 29 Y C 0.433 176.359 175.900 0.044 0.000 1.000 29 Y CA -0.698 57.428 58.100 0.043 0.000 1.051 29 Y CB 2.554 41.037 38.460 0.037 0.000 1.259 29 Y HN 0.871 nan 8.280 nan 0.000 0.468 30 N N -0.389 118.447 118.700 0.228 0.000 2.229 30 N HA 0.532 5.272 4.740 0.000 0.000 0.298 30 N C -1.692 173.908 175.510 0.149 0.000 1.114 30 N CA -0.433 52.706 53.050 0.148 0.000 0.776 30 N CB 1.866 40.413 38.487 0.100 0.000 1.501 30 N HN 0.553 nan 8.380 nan 0.000 0.474 31 T N 1.145 115.762 114.554 0.107 0.000 2.824 31 T HA 0.692 5.042 4.350 0.000 0.000 0.280 31 T C -0.744 173.997 174.700 0.068 0.000 0.995 31 T CA -0.538 61.616 62.100 0.090 0.000 1.009 31 T CB 0.719 69.628 68.868 0.069 0.000 0.955 31 T HN 0.619 nan 8.240 nan 0.000 0.452 32 S N 1.724 117.461 115.700 0.063 0.000 2.607 32 S HA 0.820 5.290 4.470 0.000 0.000 0.273 32 S C -1.050 173.568 174.600 0.030 0.000 1.148 32 S CA -0.836 57.390 58.200 0.044 0.000 0.833 32 S CB 1.923 65.149 63.200 0.044 0.000 1.130 32 S HN 0.478 nan 8.310 nan 0.000 0.470 33 S N 0.543 116.255 115.700 0.020 0.000 2.568 33 S HA 0.787 5.257 4.470 0.000 0.000 0.293 33 S C -1.167 173.436 174.600 0.006 0.000 1.089 33 S CA -0.742 57.464 58.200 0.011 0.000 0.945 33 S CB 1.340 64.550 63.200 0.016 0.000 1.077 33 S HN 0.846 nan 8.310 nan 0.000 0.485 34 I N 1.575 122.144 120.570 -0.001 0.000 2.619 34 I HA 0.369 4.539 4.170 0.000 0.000 0.292 34 I C -1.723 174.412 176.117 0.030 0.000 1.100 34 I CA -0.591 60.717 61.300 0.013 0.000 1.043 34 I CB 1.815 39.819 38.000 0.006 0.000 1.239 34 I HN 0.498 nan 8.210 nan 0.000 0.420 35 D N 7.190 127.614 120.400 0.039 0.000 2.393 35 D HA 0.222 4.862 4.640 0.000 0.000 0.232 35 D C 0.925 177.279 176.300 0.089 0.000 1.192 35 D CA -0.016 54.014 54.000 0.050 0.000 0.882 35 D CB 0.926 41.741 40.800 0.024 0.000 1.038 35 D HN 0.546 nan 8.370 nan 0.000 0.499 36 L N 3.323 124.634 121.223 0.146 0.000 2.362 36 L HA -0.102 4.239 4.340 0.000 0.000 0.219 36 L C 1.886 178.956 176.870 0.333 0.000 1.134 36 L CA 0.311 55.283 54.840 0.220 0.000 0.807 36 L CB -0.373 41.815 42.059 0.215 0.000 0.927 36 L HN 0.343 nan 8.230 nan 0.000 0.447 37 N N 0.106 118.964 118.700 0.262 0.000 2.364 37 N HA -0.174 4.566 4.740 0.000 0.000 0.183 37 N C 2.038 177.603 175.510 0.092 0.000 1.022 37 N CA 1.266 54.398 53.050 0.136 0.000 0.883 37 N CB 0.020 38.438 38.487 -0.113 0.000 0.965 37 N HN 0.362 nan 8.380 nan 0.000 0.438 38 S N -1.149 114.586 115.700 0.057 0.000 2.419 38 S HA -0.094 4.376 4.470 0.000 0.000 0.233 38 S C 1.507 176.085 174.600 -0.036 0.000 1.016 38 S CA 1.326 59.524 58.200 -0.004 0.000 0.974 38 S CB -0.291 62.891 63.200 -0.029 0.000 0.786 38 S HN 0.198 nan 8.310 nan 0.000 0.492 39 V N -2.760 117.160 119.914 0.011 0.000 3.382 39 V HA 0.579 4.699 4.120 0.000 0.000 0.296 39 V C -0.129 176.025 176.094 0.100 0.000 1.529 39 V CA -0.699 61.578 62.300 -0.038 0.000 1.048 39 V CB -0.496 31.185 31.823 -0.236 0.000 0.878 39 V HN 0.389 nan 8.190 nan 0.000 0.442 40 I N 2.037 122.658 120.570 0.085 0.000 2.545 40 I HA 0.636 4.806 4.170 0.000 0.000 0.292 40 I C -0.465 175.712 176.117 0.100 0.000 1.040 40 I CA -0.525 60.739 61.300 -0.061 0.000 1.068 40 I CB 2.434 40.171 38.000 -0.439 0.000 1.251 40 I HN 0.433 nan 8.210 nan 0.000 0.424 41 E N 3.968 124.179 120.200 0.019 0.000 2.320 41 E HA 0.433 4.783 4.350 0.000 0.000 0.264 41 E C -1.087 175.543 176.600 0.050 0.000 0.923 41 E CA -1.020 55.431 56.400 0.085 0.000 0.796 41 E CB 1.870 31.600 29.700 0.049 0.000 1.262 41 E HN 0.406 nan 8.360 nan 0.000 0.428 42 N N 1.371 120.125 118.700 0.089 0.000 2.485 42 N HA 0.176 4.916 4.740 0.000 0.000 0.243 42 N C -1.647 173.873 175.510 0.017 0.000 0.987 42 N CA -0.595 52.487 53.050 0.053 0.000 0.940 42 N CB 1.380 39.920 38.487 0.089 0.000 1.122 42 N HN 0.373 nan 8.380 nan 0.000 0.509 43 V N 3.685 123.598 119.914 -0.002 0.000 2.294 43 V HA 0.207 4.327 4.120 0.000 0.000 0.272 43 V C 0.275 176.363 176.094 -0.011 0.000 1.027 43 V CA -0.671 61.627 62.300 -0.005 0.000 0.823 43 V CB 0.379 32.201 31.823 -0.002 0.000 1.030 43 V HN 0.839 nan 8.190 nan 0.000 0.457 44 D N 4.517 124.907 120.400 -0.015 0.000 2.689 44 D HA -0.177 4.463 4.640 0.000 0.000 0.237 44 D C 1.237 177.523 176.300 -0.022 0.000 1.148 44 D CA 1.968 55.954 54.000 -0.022 0.000 0.656 44 D CB -1.077 39.713 40.800 -0.017 0.000 1.050 44 D HN 1.339 nan 8.370 nan 0.000 0.426 45 G N -1.554 107.233 108.800 -0.021 0.000 2.175 45 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 45 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 45 G C 0.326 175.224 174.900 -0.003 0.000 0.982 45 G CA 0.307 45.400 45.100 -0.011 0.000 0.641 45 G HN 0.789 nan 8.290 nan 0.000 0.527 46 S N 0.370 116.061 115.700 -0.016 0.000 2.478 46 S HA 0.663 5.133 4.470 0.000 0.000 0.312 46 S C 0.310 174.870 174.600 -0.066 0.000 1.094 46 S CA -0.626 57.553 58.200 -0.036 0.000 1.081 46 S CB 1.352 64.534 63.200 -0.030 0.000 1.007 46 S HN 0.441 nan 8.310 nan 0.000 0.475 47 L N 4.269 125.419 121.223 -0.122 0.000 2.410 47 L HA 0.342 4.682 4.340 0.000 0.000 0.273 47 L C 0.388 177.102 176.870 -0.261 0.000 1.144 47 L CA 0.325 55.025 54.840 -0.234 0.000 0.863 47 L CB 0.170 42.009 42.059 -0.367 0.000 1.140 47 L HN 0.403 nan 8.230 nan 0.000 0.463 48 K N 2.627 122.871 120.400 -0.260 0.000 2.469 48 K HA 0.354 4.674 4.320 0.000 0.000 0.254 48 K C -1.178 175.295 176.600 -0.211 0.000 0.939 48 K CA -0.831 55.334 56.287 -0.204 0.000 0.812 48 K CB 2.118 34.590 32.500 -0.048 0.000 1.301 48 K HN 0.296 nan 8.250 nan 0.000 0.433 49 W N 1.334 122.645 121.300 0.019 0.000 1.966 49 W HA 0.082 4.743 4.660 0.001 0.000 0.367 49 W C 0.628 177.140 176.519 -0.011 0.000 1.451 49 W CA 0.359 57.711 57.345 0.011 0.000 1.538 49 W CB 0.275 29.764 29.460 0.048 0.000 1.251 49 W HN 0.668 nan 8.180 nan 0.000 0.671 50 Q N -0.553 119.395 119.800 0.248 0.000 2.506 50 Q HA -0.158 4.182 4.340 0.000 0.000 0.268 50 Q C -0.047 175.990 176.000 0.061 0.000 1.002 50 Q CA 0.650 56.519 55.803 0.109 0.000 1.052 50 Q CB -1.896 26.908 28.738 0.111 0.000 1.383 50 Q HN 0.756 nan 8.270 nan 0.000 0.537 51 G N -0.862 107.970 108.800 0.053 0.000 2.731 51 G HA2 0.785 4.745 3.960 0.000 0.000 0.309 51 G HA3 0.785 4.745 3.960 0.000 0.000 0.309 51 G C -1.122 173.796 174.900 0.030 0.000 1.273 51 G CA 0.134 45.253 45.100 0.031 0.000 0.798 51 G HN 0.535 nan 8.290 nan 0.000 0.509 52 S N -2.006 113.718 115.700 0.039 0.000 2.625 52 S HA 0.598 5.068 4.470 0.000 0.000 0.271 52 S C -0.174 174.462 174.600 0.060 0.000 1.161 52 S CA 0.086 58.317 58.200 0.052 0.000 0.820 52 S CB 1.846 65.053 63.200 0.010 0.000 1.137 52 S HN 1.748 nan 8.310 nan 0.000 0.470 53 N N -0.475 118.251 118.700 0.044 0.000 2.818 53 N HA -0.169 4.571 4.740 0.000 0.000 0.250 53 N C 0.196 175.680 175.510 -0.044 0.000 1.108 53 N CA 1.029 54.054 53.050 -0.042 0.000 0.745 53 N CB -2.119 36.345 38.487 -0.038 0.000 1.104 53 N HN 0.864 nan 8.380 nan 0.000 0.557 54 F N -1.048 118.882 119.950 -0.034 0.000 2.202 54 F HA -0.014 4.513 4.527 0.000 0.000 0.301 54 F C 1.944 177.736 175.800 -0.013 0.000 1.082 54 F CA 0.927 58.907 58.000 -0.033 0.000 1.313 54 F CB -0.509 38.458 39.000 -0.055 0.000 1.024 54 F HN 0.179 nan 8.300 nan 0.000 0.495 55 I N 1.363 121.347 120.570 -0.977 0.000 2.614 55 I HA -0.169 4.001 4.170 0.000 0.000 0.258 55 I C 2.342 178.296 176.117 -0.271 0.000 1.189 55 I CA 1.200 62.048 61.300 -0.753 0.000 1.462 55 I CB -0.835 36.693 38.000 -0.786 0.000 1.092 55 I HN 0.324 nan 8.210 nan 0.000 0.442 56 E N 0.171 120.258 120.200 -0.189 0.000 2.118 56 E HA -0.217 4.133 4.350 0.000 0.000 0.195 56 E C 1.567 178.150 176.600 -0.029 0.000 0.992 56 E CA 1.972 58.320 56.400 -0.086 0.000 0.804 56 E CB -0.130 29.531 29.700 -0.065 0.000 0.741 56 E HN 0.540 nan 8.360 nan 0.000 0.458 57 T N -3.269 111.282 114.554 -0.005 0.000 3.231 57 T HA 0.390 4.740 4.350 0.000 0.000 0.292 57 T C -0.021 174.759 174.700 0.134 0.000 1.001 57 T CA -0.515 61.605 62.100 0.034 0.000 0.920 57 T CB -0.596 68.264 68.868 -0.014 0.000 1.140 57 T HN 0.048 nan 8.240 nan 0.000 0.525 58 c N 1.814 120.518 118.600 0.174 0.000 2.971 58 c HA 0.972 5.542 4.570 0.000 0.000 0.310 58 c C -0.141 174.066 174.090 0.195 0.000 1.285 58 c CA -1.247 55.248 56.329 0.278 0.000 1.593 58 c CB 2.051 44.758 42.510 0.328 0.000 2.076 58 c HN 0.886 nan 8.230 nan 0.000 0.472 59 R N 0.202 120.791 120.500 0.149 0.000 2.766 59 R HA 0.547 4.887 4.340 0.000 0.000 0.270 59 R C -0.895 175.398 176.300 -0.012 0.000 1.035 59 R CA -0.584 55.519 56.100 0.004 0.000 0.911 59 R CB 0.361 30.569 30.300 -0.153 0.000 1.243 59 R HN 0.580 nan 8.270 nan 0.000 0.460 60 N N 0.120 118.798 118.700 -0.037 0.000 2.738 60 N HA -0.151 4.589 4.740 0.000 0.000 0.249 60 N C -0.897 174.622 175.510 0.016 0.000 1.047 60 N CA 1.617 54.650 53.050 -0.029 0.000 0.707 60 N CB -1.364 37.081 38.487 -0.069 0.000 0.937 60 N HN 0.850 nan 8.380 nan 0.000 0.545 61 T N -1.871 112.711 114.554 0.048 0.000 2.919 61 T HA 0.472 4.822 4.350 0.000 0.000 0.302 61 T C 0.278 175.008 174.700 0.050 0.000 1.031 61 T CA -0.195 61.952 62.100 0.079 0.000 1.127 61 T CB 2.003 70.955 68.868 0.140 0.000 0.952 61 T HN 0.246 nan 8.240 nan 0.000 0.540 62 Q N 0.605 120.432 119.800 0.044 0.000 2.418 62 Q HA 0.476 4.816 4.340 0.000 0.000 0.282 62 Q C -1.602 174.421 176.000 0.038 0.000 1.044 62 Q CA -1.141 54.683 55.803 0.035 0.000 0.813 62 Q CB 2.466 31.218 28.738 0.023 0.000 1.428 62 Q HN 0.664 nan 8.270 nan 0.000 0.402 63 L N 1.670 122.920 121.223 0.045 0.000 2.313 63 L HA 0.583 4.923 4.340 0.000 0.000 0.282 63 L C -0.975 175.919 176.870 0.041 0.000 1.092 63 L CA 0.252 55.125 54.840 0.055 0.000 0.831 63 L CB 0.716 42.819 42.059 0.073 0.000 1.159 63 L HN 0.714 nan 8.230 nan 0.000 0.442 64 A N 4.515 127.357 122.820 0.036 0.000 2.276 64 A HA 0.710 5.030 4.320 0.000 0.000 0.316 64 A C 0.815 178.414 177.584 0.026 0.000 1.229 64 A CA 0.175 52.228 52.037 0.025 0.000 0.851 64 A CB 0.165 19.175 19.000 0.016 0.000 1.165 64 A HN 1.435 nan 8.150 nan 0.000 0.513 65 G N 2.055 110.866 108.800 0.019 0.000 2.596 65 G HA2 -0.280 3.680 3.960 0.000 0.000 0.295 65 G HA3 -0.280 3.680 3.960 0.000 0.000 0.295 65 G C 1.246 176.153 174.900 0.011 0.000 1.240 65 G CA 0.697 45.803 45.100 0.010 0.000 0.985 65 G HN 1.259 nan 8.290 nan 0.000 0.555 66 S N 0.057 115.749 115.700 -0.013 0.000 2.458 66 S HA 0.252 4.723 4.470 0.000 0.000 0.223 66 S C 2.032 176.617 174.600 -0.024 0.000 1.019 66 S CA 1.725 59.899 58.200 -0.045 0.000 0.937 66 S CB 0.024 63.155 63.200 -0.115 0.000 0.788 66 S HN 1.794 nan 8.310 nan 0.000 0.511 67 S N -0.244 115.467 115.700 0.018 0.000 2.911 67 S HA 0.296 4.766 4.470 0.000 0.000 0.261 67 S C -0.413 174.288 174.600 0.169 0.000 1.021 67 S CA -0.573 57.694 58.200 0.110 0.000 1.222 67 S CB 0.251 63.432 63.200 -0.032 0.000 1.171 67 S HN 0.201 nan 8.310 nan 0.000 0.669 68 E N 1.681 121.941 120.200 0.099 0.000 2.156 68 E HA 0.381 4.731 4.350 0.000 0.000 0.279 68 E C -1.314 175.314 176.600 0.047 0.000 0.965 68 E CA -0.792 55.649 56.400 0.068 0.000 0.789 68 E CB 1.874 31.594 29.700 0.034 0.000 1.098 68 E HN 0.291 nan 8.360 nan 0.000 0.397 69 L N 3.115 124.342 121.223 0.007 0.000 2.315 69 L HA 0.367 4.708 4.340 0.000 0.000 0.283 69 L C -0.752 176.081 176.870 -0.061 0.000 1.089 69 L CA -0.008 54.807 54.840 -0.041 0.000 0.833 69 L CB 0.447 42.422 42.059 -0.140 0.000 1.170 69 L HN 0.527 nan 8.230 nan 0.000 0.442 70 A N 4.630 127.437 122.820 -0.023 0.000 2.324 70 A HA 0.979 5.300 4.320 0.000 0.000 0.330 70 A C -0.453 177.133 177.584 0.003 0.000 1.165 70 A CA 0.119 52.146 52.037 -0.017 0.000 0.813 70 A CB 1.137 20.137 19.000 -0.000 0.000 1.197 70 A HN 1.240 nan 8.150 nan 0.000 0.484 71 A N 1.643 124.469 122.820 0.010 0.000 2.588 71 A HA 0.756 5.077 4.320 0.000 0.000 0.290 71 A C -1.115 176.510 177.584 0.067 0.000 1.136 71 A CA -0.646 51.425 52.037 0.056 0.000 0.681 71 A CB 0.943 20.013 19.000 0.116 0.000 1.282 71 A HN 0.739 nan 8.150 nan 0.000 0.421 72 E N -0.108 120.151 120.200 0.099 0.000 2.145 72 E HA 0.523 4.874 4.350 0.000 0.000 0.270 72 E C -1.392 175.416 176.600 0.346 0.000 0.906 72 E CA -0.363 56.136 56.400 0.165 0.000 0.761 72 E CB 1.601 31.335 29.700 0.057 0.000 1.116 72 E HN 0.579 nan 8.360 nan 0.000 0.408 73 c N 2.821 121.604 118.600 0.304 0.000 2.561 73 c HA 0.353 4.923 4.570 0.000 0.000 0.319 73 c C 0.030 174.139 174.090 0.032 0.000 1.198 73 c CA -1.002 55.461 56.329 0.223 0.000 1.665 73 c CB 1.143 43.725 42.510 0.120 0.000 2.258 73 c HN 0.683 nan 8.230 nan 0.000 0.493 74 K N 2.004 122.274 120.400 -0.218 0.000 2.379 74 K HA 0.315 4.635 4.320 0.000 0.000 0.284 74 K C 0.759 177.248 176.600 -0.185 0.000 1.044 74 K CA 0.182 56.218 56.287 -0.418 0.000 0.974 74 K CB 0.772 32.939 32.500 -0.555 0.000 0.962 74 K HN 0.895 nan 8.250 nan 0.000 0.474 75 T N 0.106 114.569 114.554 -0.152 0.000 2.726 75 T HA 0.101 4.451 4.350 0.000 0.000 0.294 75 T C 1.242 175.886 174.700 -0.093 0.000 1.013 75 T CA -0.441 61.607 62.100 -0.088 0.000 0.996 75 T CB 0.772 69.604 68.868 -0.060 0.000 1.016 75 T HN 0.545 nan 8.240 nan 0.000 0.529 76 R N 0.263 120.726 120.500 -0.061 0.000 2.152 76 R HA 0.011 4.351 4.340 0.000 0.000 0.232 76 R C 2.438 178.704 176.300 -0.057 0.000 1.117 76 R CA 1.065 57.133 56.100 -0.054 0.000 0.981 76 R CB -0.642 29.636 30.300 -0.035 0.000 0.870 76 R HN 0.796 nan 8.270 nan 0.000 0.451 77 A N 0.517 123.303 122.820 -0.056 0.000 2.235 77 A HA -0.046 4.275 4.320 0.000 0.000 0.208 77 A C 0.218 177.759 177.584 -0.072 0.000 1.172 77 A CA 0.215 52.222 52.037 -0.051 0.000 0.786 77 A CB 0.281 19.259 19.000 -0.037 0.000 0.804 77 A HN 0.229 nan 8.150 nan 0.000 0.479 78 Q N -1.793 117.939 119.800 -0.114 0.000 2.504 78 Q HA -0.199 4.141 4.340 0.000 0.000 0.274 78 Q C -0.085 175.802 176.000 -0.188 0.000 1.103 78 Q CA 1.442 57.142 55.803 -0.172 0.000 0.962 78 Q CB -2.212 26.454 28.738 -0.120 0.000 1.322 78 Q HN 0.880 nan 8.270 nan 0.000 0.500 79 Q N -0.171 119.536 119.800 -0.155 0.000 2.290 79 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 79 Q C -0.897 175.021 176.000 -0.137 0.000 0.941 79 Q CA -0.329 55.421 55.803 -0.089 0.000 0.912 79 Q CB 0.607 29.329 28.738 -0.026 0.000 1.244 79 Q HN 0.076 nan 8.270 nan 0.000 0.441 80 F N 3.553 123.505 119.950 0.004 0.000 2.495 80 F HA 0.322 4.849 4.527 0.000 0.000 0.365 80 F C 0.283 176.086 175.800 0.005 0.000 1.090 80 F CA 0.042 58.045 58.000 0.006 0.000 1.235 80 F CB 0.642 39.646 39.000 0.007 0.000 1.119 80 F HN 0.377 nan 8.300 nan 0.000 0.562 81 V N -0.296 119.730 119.914 0.187 0.000 2.876 81 V HA 0.601 4.721 4.120 0.000 0.000 0.312 81 V C -0.224 175.930 176.094 0.100 0.000 1.085 81 V CA -1.078 61.287 62.300 0.108 0.000 0.945 81 V CB 1.470 33.323 31.823 0.051 0.000 1.017 81 V HN 0.579 nan 8.190 nan 0.000 0.428 82 S N 2.111 117.850 115.700 0.065 0.000 2.549 82 S HA 0.561 5.032 4.470 0.000 0.000 0.283 82 S C 0.135 174.751 174.600 0.026 0.000 1.320 82 S CA 0.305 58.531 58.200 0.044 0.000 1.058 82 S CB 0.759 63.975 63.200 0.027 0.000 0.882 82 S HN 1.246 nan 8.310 nan 0.000 0.498 83 T N 2.778 117.340 114.554 0.014 0.000 2.889 83 T HA 0.551 4.901 4.350 0.000 0.000 0.315 83 T C -1.784 172.893 174.700 -0.038 0.000 1.291 83 T CA -0.848 61.244 62.100 -0.014 0.000 1.028 83 T CB 0.847 69.702 68.868 -0.022 0.000 1.235 83 T HN 0.574 nan 8.240 nan 0.000 0.491 84 K N 2.336 122.703 120.400 -0.055 0.000 2.482 84 K HA 0.767 5.087 4.320 0.000 0.000 0.257 84 K C -1.371 175.166 176.600 -0.105 0.000 0.969 84 K CA -0.959 55.286 56.287 -0.070 0.000 0.842 84 K CB 2.787 35.268 32.500 -0.033 0.000 1.359 84 K HN 0.603 nan 8.250 nan 0.000 0.441 85 I N 1.149 121.641 120.570 -0.130 0.000 2.692 85 I HA 0.231 4.401 4.170 0.000 0.000 0.293 85 I C -1.558 174.541 176.117 -0.030 0.000 1.200 85 I CA -0.793 60.416 61.300 -0.151 0.000 1.036 85 I CB 2.083 39.833 38.000 -0.416 0.000 1.258 85 I HN 0.543 nan 8.210 nan 0.000 0.421 86 N N 7.004 125.763 118.700 0.099 0.000 2.402 86 N HA 0.239 4.979 4.740 0.000 0.000 0.252 86 N C 0.740 176.479 175.510 0.382 0.000 1.118 86 N CA 0.028 53.190 53.050 0.187 0.000 0.945 86 N CB 0.767 39.348 38.487 0.157 0.000 1.147 86 N HN 0.669 nan 8.380 nan 0.000 0.495 87 L N 1.695 123.137 121.223 0.365 0.000 2.191 87 L HA -0.129 4.212 4.340 0.000 0.000 0.212 87 L C 1.095 178.281 176.870 0.526 0.000 1.103 87 L CA 0.765 55.926 54.840 0.535 0.000 0.769 87 L CB -0.143 42.170 42.059 0.423 0.000 0.908 87 L HN 0.450 nan 8.230 nan 0.000 0.438 88 D N 0.172 120.802 120.400 0.382 0.000 2.309 88 D HA -0.162 4.479 4.640 0.000 0.000 0.212 88 D C 1.639 177.974 176.300 0.059 0.000 0.968 88 D CA 0.846 54.970 54.000 0.207 0.000 0.882 88 D CB -0.098 40.724 40.800 0.036 0.000 0.918 88 D HN 0.332 nan 8.370 nan 0.000 0.503 89 D N -0.550 119.892 120.400 0.070 0.000 2.123 89 D HA -0.140 4.500 4.640 0.000 0.000 0.196 89 D C 1.528 177.408 176.300 -0.700 0.000 0.992 89 D CA 1.177 55.033 54.000 -0.239 0.000 0.833 89 D CB -0.012 40.744 40.800 -0.074 0.000 0.954 89 D HN 0.464 nan 8.370 nan 0.000 0.455 90 H N -1.755 116.996 119.070 -0.532 0.000 3.622 90 H HA 0.187 4.744 4.556 0.000 0.000 0.259 90 H C 0.124 175.162 175.328 -0.482 0.000 1.145 90 H CA -0.259 55.309 56.048 -0.799 0.000 1.178 90 H CB 1.724 30.592 29.762 -1.490 0.000 1.542 90 H HN -0.008 nan 8.280 nan 0.000 0.586 91 I N 2.202 122.752 120.570 -0.033 0.000 2.304 91 I HA 0.401 4.572 4.170 0.000 0.000 0.291 91 I C 0.689 176.873 176.117 0.112 0.000 1.018 91 I CA -0.437 60.881 61.300 0.030 0.000 1.260 91 I CB 0.794 38.767 38.000 -0.045 0.000 1.390 91 I HN -0.008 nan 8.210 nan 0.000 0.475 92 A N 5.425 128.272 122.820 0.046 0.000 2.311 92 A HA 0.881 5.202 4.320 0.000 0.000 0.334 92 A C -0.126 177.529 177.584 0.119 0.000 1.139 92 A CA -0.653 51.437 52.037 0.088 0.000 0.830 92 A CB 1.298 20.304 19.000 0.009 0.000 1.234 92 A HN 0.773 nan 8.150 nan 0.000 0.483 93 A N 1.434 124.341 122.820 0.144 0.000 2.253 93 A HA 0.623 4.943 4.320 0.000 0.000 0.316 93 A C -0.546 177.078 177.584 0.066 0.000 1.327 93 A CA -0.229 51.879 52.037 0.119 0.000 0.917 93 A CB -0.391 18.700 19.000 0.151 0.000 1.162 93 A HN 0.640 nan 8.150 nan 0.000 0.535 94 I N 2.560 123.161 120.570 0.050 0.000 2.328 94 I HA 0.195 4.365 4.170 0.000 0.000 0.287 94 I C 0.101 176.237 176.117 0.033 0.000 1.012 94 I CA -0.248 61.071 61.300 0.032 0.000 1.195 94 I CB 1.215 39.229 38.000 0.024 0.000 1.350 94 I HN 0.787 nan 8.210 nan 0.000 0.464 95 D N 5.752 126.168 120.400 0.026 0.000 2.686 95 D HA -0.218 4.422 4.640 0.000 0.000 0.235 95 D C 1.092 177.413 176.300 0.035 0.000 1.160 95 D CA 1.585 55.598 54.000 0.022 0.000 0.645 95 D CB -0.710 40.100 40.800 0.016 0.000 1.039 95 D HN 1.091 nan 8.370 nan 0.000 0.423 96 G N -1.283 107.548 108.800 0.051 0.000 2.159 96 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 96 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 96 G C 0.430 175.379 174.900 0.083 0.000 0.977 96 G CA 0.500 45.646 45.100 0.076 0.000 0.652 96 G HN 0.744 nan 8.290 nan 0.000 0.531 97 T N 1.067 115.660 114.554 0.065 0.000 2.824 97 T HA 0.602 4.952 4.350 0.000 0.000 0.282 97 T C 0.412 175.141 174.700 0.049 0.000 0.993 97 T CA -0.590 61.544 62.100 0.056 0.000 0.967 97 T CB 1.726 70.620 68.868 0.043 0.000 0.960 97 T HN 0.342 nan 8.240 nan 0.000 0.441 98 L N 3.776 125.019 121.223 0.033 0.000 2.410 98 L HA 0.409 4.749 4.340 0.000 0.000 0.273 98 L C 0.451 177.329 176.870 0.013 0.000 1.144 98 L CA 0.225 55.063 54.840 -0.003 0.000 0.863 98 L CB 0.179 42.192 42.059 -0.076 0.000 1.140 98 L HN 0.433 nan 8.230 nan 0.000 0.463 99 K N 2.752 123.166 120.400 0.024 0.000 2.498 99 K HA 0.315 4.635 4.320 0.000 0.000 0.254 99 K C -1.318 175.330 176.600 0.080 0.000 0.933 99 K CA -0.920 55.401 56.287 0.057 0.000 0.806 99 K CB 2.470 34.999 32.500 0.047 0.000 1.301 99 K HN 0.212 nan 8.250 nan 0.000 0.432 100 Y N 1.767 122.067 120.300 0.000 0.000 2.425 100 Y HA 0.080 4.630 4.550 0.000 0.000 0.331 100 Y C -0.356 175.541 175.900 -0.005 0.000 1.157 100 Y CA 0.571 58.669 58.100 -0.003 0.000 1.372 100 Y CB 0.798 39.257 38.460 -0.003 0.000 1.253 100 Y HN 0.505 nan 8.280 nan 0.000 0.536 101 E N 5.532 125.364 120.200 -0.613 0.000 2.218 101 E HA 0.183 4.534 4.350 0.000 0.000 0.263 101 E C -0.511 175.803 176.600 -0.476 0.000 0.879 101 E CA -0.490 55.680 56.400 -0.383 0.000 0.762 101 E CB 1.662 31.221 29.700 -0.235 0.000 1.166 101 E HN 0.787 nan 8.360 nan 0.000 0.415 102 L N 4.421 125.520 121.223 -0.206 0.000 2.200 102 L HA 0.225 4.565 4.340 0.000 0.000 0.200 102 L C 0.338 177.177 176.870 -0.052 0.000 1.072 102 L CA 1.365 56.167 54.840 -0.063 0.000 0.787 102 L CB 0.171 42.261 42.059 0.051 0.000 0.957 102 L HN 0.612 nan 8.230 nan 0.000 0.459 103 E N 0.000 120.168 120.200 -0.053 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 103 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440