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 1fk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 I N 2.617 123.194 120.570 0.011 0.000 2.406 2 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 2 I C 0.088 176.212 176.117 0.012 0.000 0.999 2 I CA -0.117 61.191 61.300 0.013 0.000 1.124 2 I CB 1.335 39.345 38.000 0.017 0.000 1.289 2 I HN 0.475 nan 8.210 nan 0.000 0.441 3 S N 3.690 119.396 115.700 0.011 0.000 2.600 3 S HA 0.354 4.824 4.470 -0.000 0.000 0.300 3 S C 0.752 175.359 174.600 0.012 0.000 1.087 3 S CA -0.653 57.553 58.200 0.010 0.000 0.965 3 S CB 1.707 64.912 63.200 0.008 0.000 1.089 3 S HN 0.657 nan 8.310 nan 0.000 0.496 4 c N 1.156 119.763 118.600 0.011 0.000 2.432 4 c HA 0.155 4.725 4.570 -0.000 0.000 0.282 4 c C 2.694 176.791 174.090 0.012 0.000 1.388 4 c CA 0.873 57.210 56.329 0.013 0.000 1.777 4 c CB -1.777 40.740 42.510 0.012 0.000 1.882 4 c HN 1.040 nan 8.230 nan 0.000 0.520 5 G N -0.428 108.378 108.800 0.010 0.000 2.421 5 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 5 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 5 G C 1.594 176.500 174.900 0.009 0.000 1.143 5 G CA 0.630 45.736 45.100 0.009 0.000 0.784 5 G HN 0.648 nan 8.290 nan 0.000 0.541 6 Q N 0.145 119.950 119.800 0.010 0.000 2.016 6 Q HA -0.084 4.255 4.340 -0.000 0.000 0.200 6 Q C 2.636 178.642 176.000 0.012 0.000 0.978 6 Q CA 1.639 57.448 55.803 0.010 0.000 0.833 6 Q CB -0.199 28.545 28.738 0.010 0.000 0.895 6 Q HN 0.281 nan 8.270 nan 0.000 0.427 7 V N 1.383 121.305 119.914 0.014 0.000 2.287 7 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 7 V C 2.477 178.581 176.094 0.016 0.000 1.053 7 V CA 1.908 64.218 62.300 0.017 0.000 1.027 7 V CB -1.171 30.665 31.823 0.022 0.000 0.646 7 V HN 0.545 nan 8.190 nan 0.000 0.447 8 A N -0.266 122.563 122.820 0.015 0.000 1.908 8 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 8 A C 2.464 180.055 177.584 0.013 0.000 1.181 8 A CA 2.340 54.386 52.037 0.014 0.000 0.627 8 A CB -0.691 18.317 19.000 0.013 0.000 0.818 8 A HN 0.539 nan 8.150 nan 0.000 0.445 9 S N -0.031 115.675 115.700 0.011 0.000 2.383 9 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 9 S C 2.261 176.866 174.600 0.009 0.000 1.026 9 S CA 1.053 59.258 58.200 0.009 0.000 0.981 9 S CB -0.422 62.782 63.200 0.008 0.000 0.818 9 S HN 0.793 nan 8.310 nan 0.000 0.472 10 A N 2.123 124.949 122.820 0.010 0.000 1.898 10 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 10 A C 2.091 179.681 177.584 0.011 0.000 1.181 10 A CA 1.377 53.419 52.037 0.009 0.000 0.620 10 A CB -0.714 18.291 19.000 0.009 0.000 0.819 10 A HN 0.662 nan 8.150 nan 0.000 0.442 11 I N -3.667 116.911 120.570 0.014 0.000 3.684 11 I HA 0.312 4.482 4.170 -0.000 0.000 0.304 11 I C 2.009 178.139 176.117 0.022 0.000 1.278 11 I CA 0.751 62.062 61.300 0.019 0.000 1.272 11 I CB -0.252 37.761 38.000 0.022 0.000 1.029 11 I HN 0.150 nan 8.210 nan 0.000 0.458 12 A N 2.817 125.648 122.820 0.018 0.000 1.927 12 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 12 A C 0.214 177.812 177.584 0.022 0.000 1.185 12 A CA 1.936 53.984 52.037 0.018 0.000 0.639 12 A CB -2.035 16.973 19.000 0.014 0.000 0.820 12 A HN 0.453 nan 8.150 nan 0.000 0.451 13 P HA -0.035 nan 4.420 nan 0.000 0.225 13 P C 1.068 178.391 177.300 0.037 0.000 1.148 13 P CA 0.855 63.968 63.100 0.022 0.000 0.779 13 P CB -0.323 31.383 31.700 0.011 0.000 0.780 14 c N -1.367 117.260 118.600 0.044 0.000 2.495 14 c HA 0.041 4.611 4.570 -0.000 0.000 0.275 14 c C 2.459 176.606 174.090 0.094 0.000 1.392 14 c CA -0.047 56.329 56.329 0.078 0.000 1.766 14 c CB -1.479 41.074 42.510 0.071 0.000 1.933 14 c HN 0.169 nan 8.230 nan 0.000 0.519 15 I N 2.971 123.577 120.570 0.059 0.000 2.194 15 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 15 I C 2.738 178.883 176.117 0.045 0.000 1.093 15 I CA 2.329 63.655 61.300 0.043 0.000 1.355 15 I CB -1.698 36.318 38.000 0.027 0.000 1.046 15 I HN 0.458 nan 8.210 nan 0.000 0.413 16 S N 0.410 116.146 115.700 0.060 0.000 2.382 16 S HA -0.272 4.198 4.470 -0.000 0.000 0.228 16 S C 2.184 176.834 174.600 0.085 0.000 1.027 16 S CA 1.125 59.361 58.200 0.060 0.000 0.991 16 S CB -1.163 62.073 63.200 0.061 0.000 0.823 16 S HN 0.488 nan 8.310 nan 0.000 0.469 17 Y N 2.559 122.859 120.300 -0.001 0.000 2.263 17 Y HA 0.289 4.839 4.550 -0.000 0.000 0.292 17 Y C 2.563 178.462 175.900 -0.001 0.000 1.130 17 Y CA 0.395 58.494 58.100 -0.002 0.000 1.179 17 Y CB -0.906 37.552 38.460 -0.003 0.000 0.998 17 Y HN 0.332 nan 8.280 nan 0.000 0.532 18 A N 0.406 123.192 122.820 -0.057 0.000 2.070 18 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 18 A C 2.140 179.647 177.584 -0.128 0.000 1.159 18 A CA 1.334 53.300 52.037 -0.118 0.000 0.656 18 A CB -0.470 18.518 19.000 -0.020 0.000 0.800 18 A HN 0.504 nan 8.150 nan 0.000 0.453 19 R N -1.607 118.839 120.500 -0.091 0.000 2.317 19 R HA 0.205 4.545 4.340 -0.000 0.000 0.208 19 R C 1.107 177.351 176.300 -0.094 0.000 0.914 19 R CA 0.557 56.615 56.100 -0.071 0.000 1.060 19 R CB 0.087 30.369 30.300 -0.031 0.000 1.015 19 R HN 0.659 nan 8.270 nan 0.000 0.498 20 G N 1.159 109.860 108.800 -0.164 0.000 2.144 20 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 20 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 20 G C -0.112 174.747 174.900 -0.069 0.000 0.988 20 G CA -0.345 44.662 45.100 -0.155 0.000 0.659 20 G HN 0.356 nan 8.290 nan 0.000 0.522 21 Q N -0.027 119.764 119.800 -0.015 0.000 2.256 21 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 21 Q C 0.595 176.684 176.000 0.149 0.000 0.936 21 Q CA 0.590 56.424 55.803 0.051 0.000 0.903 21 Q CB 1.429 30.193 28.738 0.043 0.000 1.263 21 Q HN 1.787 nan 8.270 nan 0.000 0.440 22 G N 1.223 110.102 108.800 0.132 0.000 2.699 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 22 G C 0.083 175.115 174.900 0.219 0.000 1.301 22 G CA -0.252 44.941 45.100 0.156 0.000 0.816 22 G HN 0.569 nan 8.290 nan 0.000 0.595 23 S N 0.075 115.844 115.700 0.116 0.000 2.501 23 S HA 0.489 4.958 4.470 -0.000 0.000 0.220 23 S C 1.149 175.772 174.600 0.038 0.000 0.997 23 S CA 1.511 59.772 58.200 0.101 0.000 0.919 23 S CB 0.221 63.441 63.200 0.033 0.000 0.778 23 S HN 1.984 nan 8.310 nan 0.000 0.523 24 G N 1.547 110.198 108.800 -0.250 0.000 2.506 24 G HA2 0.453 4.413 3.960 -0.000 0.000 0.292 24 G HA3 0.453 4.413 3.960 -0.000 0.000 0.292 24 G C -3.491 170.753 174.900 -1.094 0.000 1.425 24 G CA -1.020 43.599 45.100 -0.801 0.000 0.788 24 G HN -0.119 nan 8.290 nan 0.000 0.490 25 P HA 0.285 nan 4.420 nan 0.000 0.271 25 P C 0.551 177.692 177.300 -0.266 0.000 1.216 25 P CA 0.051 62.830 63.100 -0.534 0.000 0.776 25 P CB 1.375 32.890 31.700 -0.310 0.000 0.881 26 S N 1.628 117.241 115.700 -0.144 0.000 2.608 26 S HA 0.317 4.787 4.470 -0.000 0.000 0.261 26 S C 1.622 176.182 174.600 -0.068 0.000 1.314 26 S CA -0.012 58.137 58.200 -0.086 0.000 0.992 26 S CB 0.324 63.498 63.200 -0.042 0.000 0.935 26 S HN 0.532 nan 8.310 nan 0.000 0.564 27 A N 1.632 124.422 122.820 -0.050 0.000 1.908 27 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 27 A C 2.237 179.804 177.584 -0.029 0.000 1.181 27 A CA 1.866 53.880 52.037 -0.038 0.000 0.627 27 A CB -1.904 17.078 19.000 -0.030 0.000 0.818 27 A HN 1.184 nan 8.150 nan 0.000 0.445 28 G N -1.090 107.696 108.800 -0.022 0.000 2.422 28 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 28 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 28 G C 1.799 176.692 174.900 -0.012 0.000 1.146 28 G CA 1.354 46.446 45.100 -0.013 0.000 0.769 28 G HN 0.669 nan 8.290 nan 0.000 0.547 29 c N 0.068 118.659 118.600 -0.016 0.000 2.436 29 c HA -0.072 4.498 4.570 -0.000 0.000 0.277 29 c C 3.071 177.152 174.090 -0.015 0.000 1.241 29 c CA 1.410 57.734 56.329 -0.009 0.000 1.721 29 c CB -1.279 41.224 42.510 -0.011 0.000 2.043 29 c HN 0.515 nan 8.230 nan 0.000 0.472 30 c N 0.338 118.920 118.600 -0.030 0.000 2.422 30 c HA -0.060 4.510 4.570 -0.000 0.000 0.279 30 c C 3.204 177.282 174.090 -0.021 0.000 1.305 30 c CA 1.707 58.018 56.329 -0.030 0.000 1.757 30 c CB -1.721 40.763 42.510 -0.043 0.000 1.962 30 c HN 0.819 nan 8.230 nan 0.000 0.499 31 S N 0.675 116.364 115.700 -0.018 0.000 2.368 31 S HA -0.073 4.396 4.470 -0.000 0.000 0.225 31 S C 1.983 176.578 174.600 -0.008 0.000 1.030 31 S CA 1.943 60.135 58.200 -0.013 0.000 0.999 31 S CB -0.468 62.725 63.200 -0.011 0.000 0.844 31 S HN 0.653 nan 8.310 nan 0.000 0.459 32 G N 0.562 109.358 108.800 -0.006 0.000 2.402 32 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 32 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 32 G C 1.480 176.380 174.900 -0.001 0.000 1.162 32 G CA 0.943 46.042 45.100 -0.001 0.000 0.777 32 G HN 0.458 nan 8.290 nan 0.000 0.539 33 V N 0.408 120.319 119.914 -0.004 0.000 2.343 33 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 33 V C 2.808 178.896 176.094 -0.010 0.000 1.051 33 V CA 2.080 64.376 62.300 -0.007 0.000 1.036 33 V CB -0.425 31.392 31.823 -0.011 0.000 0.654 33 V HN 0.325 nan 8.190 nan 0.000 0.451 34 R N 0.431 120.924 120.500 -0.012 0.000 2.075 34 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 34 R C 2.617 178.913 176.300 -0.007 0.000 1.126 34 R CA 1.671 57.764 56.100 -0.011 0.000 0.963 34 R CB -0.268 30.024 30.300 -0.013 0.000 0.858 34 R HN 0.707 nan 8.270 nan 0.000 0.435 35 S N 0.290 115.987 115.700 -0.004 0.000 2.402 35 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 35 S C 1.904 176.505 174.600 0.001 0.000 1.021 35 S CA 0.734 58.933 58.200 -0.001 0.000 0.974 35 S CB -0.310 62.889 63.200 -0.000 0.000 0.800 35 S HN 0.196 nan 8.310 nan 0.000 0.484 36 L N 3.004 124.228 121.223 0.002 0.000 2.027 36 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 36 L C 2.437 179.311 176.870 0.006 0.000 1.074 36 L CA 1.764 56.608 54.840 0.006 0.000 0.745 36 L CB -1.202 40.862 42.059 0.008 0.000 0.898 36 L HN 0.491 nan 8.230 nan 0.000 0.433 37 N N -0.528 118.172 118.700 -0.000 0.000 2.149 37 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 37 N C 1.415 176.926 175.510 0.002 0.000 1.019 37 N CA 1.662 54.711 53.050 -0.002 0.000 0.857 37 N CB -0.020 38.460 38.487 -0.012 0.000 0.997 37 N HN 0.520 nan 8.380 nan 0.000 0.426 38 N N -0.027 118.674 118.700 0.001 0.000 2.354 38 N HA 0.027 4.766 4.740 -0.000 0.000 0.179 38 N C 1.614 177.127 175.510 0.005 0.000 1.021 38 N CA 0.711 53.762 53.050 0.002 0.000 0.887 38 N CB 0.021 38.508 38.487 0.000 0.000 0.974 38 N HN 0.241 nan 8.380 nan 0.000 0.437 39 A N 0.675 123.499 122.820 0.007 0.000 2.014 39 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 39 A C 1.215 178.806 177.584 0.012 0.000 1.163 39 A CA 0.575 52.617 52.037 0.009 0.000 0.652 39 A CB -0.179 18.826 19.000 0.009 0.000 0.808 39 A HN 0.253 nan 8.150 nan 0.000 0.449 40 A N 0.214 123.044 122.820 0.015 0.000 2.666 40 A HA 0.511 4.830 4.320 -0.000 0.000 0.312 40 A C 0.834 178.429 177.584 0.020 0.000 1.471 40 A CA -0.491 51.559 52.037 0.021 0.000 1.134 40 A CB -0.306 18.712 19.000 0.031 0.000 1.129 40 A HN 0.487 nan 8.150 nan 0.000 0.539 41 R N 0.871 121.381 120.500 0.016 0.000 2.365 41 R HA 0.125 4.465 4.340 -0.000 0.000 0.223 41 R C 0.492 176.801 176.300 0.015 0.000 0.899 41 R CA 0.958 57.067 56.100 0.014 0.000 1.059 41 R CB 0.516 30.822 30.300 0.010 0.000 1.086 41 R HN 0.731 nan 8.270 nan 0.000 0.522 42 T N -4.683 109.881 114.554 0.016 0.000 2.887 42 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 42 T C 0.994 175.705 174.700 0.018 0.000 1.087 42 T CA -0.720 61.389 62.100 0.015 0.000 1.009 42 T CB 1.928 70.803 68.868 0.011 0.000 1.203 42 T HN -0.229 nan 8.240 nan 0.000 0.518 43 T N 1.115 115.678 114.554 0.015 0.000 2.684 43 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 43 T C 2.370 177.077 174.700 0.012 0.000 1.036 43 T CA 1.867 63.975 62.100 0.014 0.000 1.148 43 T CB -0.937 67.936 68.868 0.009 0.000 0.863 43 T HN 0.826 nan 8.240 nan 0.000 0.436 44 A N 1.973 124.798 122.820 0.008 0.000 1.883 44 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 44 A C 2.127 179.717 177.584 0.011 0.000 1.186 44 A CA 2.001 54.042 52.037 0.006 0.000 0.624 44 A CB -0.771 18.232 19.000 0.005 0.000 0.822 44 A HN 0.372 nan 8.150 nan 0.000 0.444 45 D N -0.638 119.771 120.400 0.015 0.000 2.097 45 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 45 D C 2.215 178.532 176.300 0.029 0.000 0.989 45 D CA 1.254 55.265 54.000 0.019 0.000 0.827 45 D CB -0.348 40.464 40.800 0.020 0.000 0.966 45 D HN 0.458 nan 8.370 nan 0.000 0.456 46 R N 0.247 120.768 120.500 0.036 0.000 2.092 46 R HA 0.030 4.369 4.340 -0.000 0.000 0.231 46 R C 2.414 178.743 176.300 0.050 0.000 1.119 46 R CA 0.801 56.937 56.100 0.060 0.000 0.970 46 R CB -0.018 30.327 30.300 0.076 0.000 0.864 46 R HN 0.147 nan 8.270 nan 0.000 0.440 47 R N 0.122 120.633 120.500 0.018 0.000 2.092 47 R HA -0.035 4.304 4.340 -0.000 0.000 0.231 47 R C 2.289 178.589 176.300 0.001 0.000 1.119 47 R CA 1.250 57.346 56.100 -0.008 0.000 0.970 47 R CB -0.244 30.045 30.300 -0.019 0.000 0.864 47 R HN 0.190 nan 8.270 nan 0.000 0.440 48 A N 1.258 124.084 122.820 0.011 0.000 1.873 48 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 48 A C 2.371 179.970 177.584 0.025 0.000 1.186 48 A CA 1.533 53.577 52.037 0.013 0.000 0.616 48 A CB -0.638 18.369 19.000 0.013 0.000 0.823 48 A HN 0.370 nan 8.150 nan 0.000 0.442 49 A N -0.979 121.864 122.820 0.038 0.000 1.908 49 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 49 A C 2.404 180.034 177.584 0.076 0.000 1.181 49 A CA 1.760 53.830 52.037 0.055 0.000 0.627 49 A CB -1.472 17.567 19.000 0.065 0.000 0.818 49 A HN 0.823 nan 8.150 nan 0.000 0.445 50 c N 0.058 118.709 118.600 0.085 0.000 2.413 50 c HA -0.138 4.432 4.570 -0.000 0.000 0.276 50 c C 2.603 176.718 174.090 0.041 0.000 1.236 50 c CA 1.533 57.916 56.329 0.089 0.000 1.735 50 c CB -1.603 40.887 42.510 -0.034 0.000 2.031 50 c HN 0.645 nan 8.230 nan 0.000 0.474 51 N N 0.036 118.744 118.700 0.014 0.000 2.120 51 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 51 N C 1.743 177.265 175.510 0.020 0.000 1.024 51 N CA 1.935 54.989 53.050 0.007 0.000 0.852 51 N CB -0.518 37.968 38.487 -0.001 0.000 1.003 51 N HN 0.607 nan 8.380 nan 0.000 0.424 52 c N 0.910 119.525 118.600 0.026 0.000 2.429 52 c HA 0.008 4.578 4.570 -0.000 0.000 0.277 52 c C 2.870 176.980 174.090 0.035 0.000 1.262 52 c CA 0.168 56.513 56.329 0.027 0.000 1.733 52 c CB -1.224 41.302 42.510 0.026 0.000 2.010 52 c HN 0.393 nan 8.230 nan 0.000 0.483 53 L N 0.799 122.053 121.223 0.051 0.000 2.093 53 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 53 L C 2.674 179.578 176.870 0.057 0.000 1.085 53 L CA 1.476 56.352 54.840 0.060 0.000 0.755 53 L CB -0.623 41.490 42.059 0.091 0.000 0.904 53 L HN 0.370 nan 8.230 nan 0.000 0.435 54 K N 0.412 120.846 120.400 0.057 0.000 2.057 54 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 54 K C 2.061 178.677 176.600 0.027 0.000 1.049 54 K CA 1.672 57.984 56.287 0.042 0.000 0.931 54 K CB -0.160 32.355 32.500 0.026 0.000 0.714 54 K HN 0.273 nan 8.250 nan 0.000 0.440 55 N N 0.312 119.025 118.700 0.022 0.000 2.142 55 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 55 N C 1.663 177.184 175.510 0.017 0.000 1.023 55 N CA 1.352 54.412 53.050 0.016 0.000 0.852 55 N CB -0.071 38.423 38.487 0.013 0.000 0.998 55 N HN 0.292 nan 8.380 nan 0.000 0.424 56 A N 0.859 123.692 122.820 0.021 0.000 1.930 56 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 56 A C 2.396 179.991 177.584 0.019 0.000 1.175 56 A CA 1.686 53.735 52.037 0.020 0.000 0.627 56 A CB -0.804 18.210 19.000 0.024 0.000 0.815 56 A HN 0.477 nan 8.150 nan 0.000 0.443 57 A N -0.247 122.586 122.820 0.023 0.000 1.930 57 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 57 A C 2.375 179.966 177.584 0.012 0.000 1.175 57 A CA 1.730 53.779 52.037 0.020 0.000 0.627 57 A CB -0.799 18.218 19.000 0.029 0.000 0.815 57 A HN 1.037 nan 8.150 nan 0.000 0.443 58 A N -0.963 121.865 122.820 0.013 0.000 2.119 58 A HA 0.297 4.616 4.320 -0.000 0.000 0.217 58 A C 1.851 179.438 177.584 0.005 0.000 1.153 58 A CA 1.356 53.398 52.037 0.008 0.000 0.692 58 A CB -0.571 18.434 19.000 0.008 0.000 0.799 58 A HN 0.780 nan 8.150 nan 0.000 0.458 59 G N -0.873 107.930 108.800 0.006 0.000 3.575 59 G HA2 0.409 4.368 3.960 -0.000 0.000 0.273 59 G HA3 0.409 4.368 3.960 -0.000 0.000 0.273 59 G C -0.118 174.783 174.900 0.003 0.000 1.053 59 G CA 0.024 45.127 45.100 0.004 0.000 0.803 59 G HN 0.140 nan 8.290 nan 0.000 0.528 60 V N 1.779 121.693 119.914 0.001 0.000 2.372 60 V HA 0.294 4.414 4.120 -0.000 0.000 0.261 60 V C 0.696 176.786 176.094 -0.006 0.000 1.055 60 V CA -0.477 61.822 62.300 -0.002 0.000 0.930 60 V CB 0.905 32.724 31.823 -0.006 0.000 1.031 60 V HN 0.239 nan 8.190 nan 0.000 0.479 61 S N 4.538 120.234 115.700 -0.005 0.000 2.488 61 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 61 S C 1.178 175.771 174.600 -0.011 0.000 1.259 61 S CA 0.540 58.736 58.200 -0.007 0.000 1.061 61 S CB 0.148 63.345 63.200 -0.004 0.000 0.910 61 S HN 1.748 nan 8.310 nan 0.000 0.491 62 G N 3.476 112.267 108.800 -0.014 0.000 2.132 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 62 G C -0.020 174.862 174.900 -0.030 0.000 1.000 62 G CA 0.017 45.105 45.100 -0.020 0.000 0.693 62 G HN 1.046 nan 8.290 nan 0.000 0.515 63 L N 0.897 122.103 121.223 -0.029 0.000 2.615 63 L HA 0.296 4.636 4.340 -0.000 0.000 0.284 63 L C 0.523 177.361 176.870 -0.053 0.000 1.237 63 L CA 0.918 55.735 54.840 -0.039 0.000 0.905 63 L CB 0.248 42.291 42.059 -0.027 0.000 1.149 63 L HN 0.377 nan 8.230 nan 0.000 0.499 64 N N 3.548 122.198 118.700 -0.082 0.000 2.609 64 N HA 0.443 5.182 4.740 -0.000 0.000 0.234 64 N C 0.890 176.341 175.510 -0.098 0.000 1.001 64 N CA 0.304 53.294 53.050 -0.100 0.000 0.926 64 N CB 1.208 39.604 38.487 -0.151 0.000 1.130 64 N HN 0.855 nan 8.380 nan 0.000 0.510 65 A N 2.875 125.658 122.820 -0.062 0.000 1.917 65 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 65 A C 2.028 179.583 177.584 -0.047 0.000 1.182 65 A CA 1.954 53.964 52.037 -0.045 0.000 0.633 65 A CB -1.111 17.874 19.000 -0.025 0.000 0.819 65 A HN 0.729 nan 8.150 nan 0.000 0.448 66 G N -0.181 108.587 108.800 -0.053 0.000 2.421 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 66 G C 1.421 176.286 174.900 -0.058 0.000 1.171 66 G CA 1.182 46.258 45.100 -0.041 0.000 0.775 66 G HN 0.543 nan 8.290 nan 0.000 0.543 67 N N 1.318 119.929 118.700 -0.149 0.000 2.043 67 N HA -0.088 4.652 4.740 -0.000 0.000 0.193 67 N C 2.479 177.904 175.510 -0.141 0.000 1.037 67 N CA 1.566 54.435 53.050 -0.300 0.000 0.851 67 N CB -0.686 37.352 38.487 -0.747 0.000 1.027 67 N HN 0.308 nan 8.380 nan 0.000 0.422 68 A N 0.595 123.343 122.820 -0.120 0.000 1.908 68 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 68 A C 2.242 179.838 177.584 0.019 0.000 1.181 68 A CA 2.098 54.118 52.037 -0.027 0.000 0.627 68 A CB -0.991 17.991 19.000 -0.031 0.000 0.818 68 A HN 0.342 nan 8.150 nan 0.000 0.445 69 A N -0.042 122.782 122.820 0.007 0.000 2.067 69 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 69 A C 2.304 179.906 177.584 0.031 0.000 1.158 69 A CA 1.897 53.944 52.037 0.016 0.000 0.661 69 A CB -0.665 18.340 19.000 0.009 0.000 0.801 69 A HN 1.009 nan 8.150 nan 0.000 0.452 70 S N -0.666 115.073 115.700 0.064 0.000 2.558 70 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 70 S C 1.643 176.303 174.600 0.100 0.000 0.975 70 S CA 0.491 58.743 58.200 0.085 0.000 0.912 70 S CB -0.634 62.639 63.200 0.122 0.000 0.776 70 S HN 0.454 nan 8.310 nan 0.000 0.526 71 I N 2.429 123.072 120.570 0.122 0.000 2.163 71 I HA -0.090 4.079 4.170 -0.000 0.000 0.243 71 I C -0.724 175.407 176.117 0.023 0.000 1.085 71 I CA 1.178 62.534 61.300 0.094 0.000 1.347 71 I CB -1.317 36.751 38.000 0.113 0.000 1.044 71 I HN 0.270 nan 8.210 nan 0.000 0.408 72 P HA -0.162 nan 4.420 nan 0.000 0.216 72 P C 1.856 179.143 177.300 -0.023 0.000 1.153 72 P CA 1.932 65.017 63.100 -0.025 0.000 0.848 72 P CB -0.124 31.543 31.700 -0.054 0.000 0.787 73 S N -0.404 115.288 115.700 -0.014 0.000 2.402 73 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 73 S C 1.837 176.429 174.600 -0.014 0.000 1.021 73 S CA 0.998 59.191 58.200 -0.013 0.000 0.974 73 S CB -0.910 62.286 63.200 -0.005 0.000 0.800 73 S HN 0.103 nan 8.310 nan 0.000 0.484 74 K N -0.077 120.316 120.400 -0.013 0.000 2.217 74 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 74 K C 1.649 178.220 176.600 -0.048 0.000 1.051 74 K CA 1.059 57.326 56.287 -0.033 0.000 0.952 74 K CB -0.294 32.176 32.500 -0.050 0.000 0.736 74 K HN 0.434 nan 8.250 nan 0.000 0.453 75 c N 0.116 118.692 118.600 -0.040 0.000 2.697 75 c HA 0.189 4.759 4.570 -0.000 0.000 0.267 75 c C 1.418 175.488 174.090 -0.032 0.000 1.278 75 c CA 0.271 56.576 56.329 -0.041 0.000 1.708 75 c CB -0.665 41.824 42.510 -0.036 0.000 1.860 75 c HN 0.767 nan 8.230 nan 0.000 0.589 76 G N 1.010 109.793 108.800 -0.028 0.000 2.136 76 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.242 76 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.242 76 G C 0.100 174.985 174.900 -0.025 0.000 0.989 76 G CA 0.567 45.652 45.100 -0.025 0.000 0.682 76 G HN 1.103 nan 8.290 nan 0.000 0.522 77 V N -1.166 118.730 119.914 -0.029 0.000 2.547 77 V HA 0.946 5.065 4.120 -0.000 0.000 0.299 77 V C 0.128 176.197 176.094 -0.042 0.000 1.040 77 V CA -0.041 62.239 62.300 -0.033 0.000 0.913 77 V CB 1.949 33.751 31.823 -0.035 0.000 0.992 77 V HN 1.440 nan 8.190 nan 0.000 0.449 78 S N 6.108 121.782 115.700 -0.043 0.000 2.478 78 S HA 0.826 5.296 4.470 -0.000 0.000 0.312 78 S C -0.478 174.078 174.600 -0.074 0.000 1.094 78 S CA -0.724 57.444 58.200 -0.054 0.000 1.081 78 S CB 1.146 64.324 63.200 -0.036 0.000 1.007 78 S HN 1.345 nan 8.310 nan 0.000 0.475 79 I N -0.201 120.296 120.570 -0.123 0.000 2.693 79 I HA 0.592 4.762 4.170 -0.000 0.000 0.303 79 I C -1.830 174.189 176.117 -0.164 0.000 1.025 79 I CA -2.726 58.463 61.300 -0.185 0.000 1.086 79 I CB 1.706 39.485 38.000 -0.368 0.000 1.268 79 I HN 0.388 nan 8.210 nan 0.000 0.440 80 P HA 0.034 nan 4.420 nan 0.000 0.242 80 P C -0.778 176.583 177.300 0.102 0.000 1.197 80 P CA 0.982 64.100 63.100 0.030 0.000 0.765 80 P CB -0.343 31.422 31.700 0.109 0.000 0.936 81 Y N -3.957 116.346 120.300 0.005 0.000 2.625 81 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 81 Y C -0.719 175.185 175.900 0.007 0.000 1.123 81 Y CA -1.431 56.672 58.100 0.005 0.000 1.046 81 Y CB 0.242 38.704 38.460 0.004 0.000 1.299 81 Y HN -0.445 nan 8.280 nan 0.000 0.464 82 T N 3.175 117.807 114.554 0.131 0.000 2.799 82 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 82 T C -0.047 174.763 174.700 0.183 0.000 0.973 82 T CA -0.425 61.711 62.100 0.061 0.000 1.035 82 T CB 0.351 69.253 68.868 0.057 0.000 0.932 82 T HN 0.529 nan 8.240 nan 0.000 0.469 83 I N 3.456 124.089 120.570 0.105 0.000 2.581 83 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 83 I C 0.757 176.936 176.117 0.104 0.000 1.129 83 I CA 0.503 61.899 61.300 0.160 0.000 1.397 83 I CB 0.246 38.301 38.000 0.092 0.000 1.399 83 I HN 0.491 nan 8.210 nan 0.000 0.537 84 S N 2.882 118.645 115.700 0.105 0.000 2.596 84 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 84 S C 0.803 175.428 174.600 0.042 0.000 1.155 84 S CA -0.182 58.054 58.200 0.060 0.000 0.827 84 S CB 1.484 64.719 63.200 0.058 0.000 1.130 84 S HN 0.712 nan 8.310 nan 0.000 0.467 85 T N 0.319 114.889 114.554 0.025 0.000 3.072 85 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 85 T C 1.367 176.072 174.700 0.009 0.000 1.127 85 T CA 1.314 63.423 62.100 0.015 0.000 1.107 85 T CB -0.309 68.564 68.868 0.010 0.000 0.910 85 T HN 0.322 nan 8.240 nan 0.000 0.513 86 S N 1.005 116.713 115.700 0.014 0.000 2.501 86 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 86 S C 0.860 175.458 174.600 -0.003 0.000 0.997 86 S CA -0.057 58.147 58.200 0.007 0.000 0.919 86 S CB -0.198 63.010 63.200 0.012 0.000 0.778 86 S HN 0.601 nan 8.310 nan 0.000 0.523 87 T N 3.413 117.967 114.554 -0.000 0.000 2.908 87 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 87 T C -0.264 174.388 174.700 -0.081 0.000 1.019 87 T CA 0.101 62.174 62.100 -0.044 0.000 1.152 87 T CB 0.346 69.186 68.868 -0.046 0.000 0.966 87 T HN 0.063 nan 8.240 nan 0.000 0.540 88 D N 1.918 122.254 120.400 -0.108 0.000 2.443 88 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 88 D C 0.612 176.818 176.300 -0.156 0.000 1.097 88 D CA -0.886 53.054 54.000 -0.099 0.000 0.865 88 D CB 0.213 40.970 40.800 -0.073 0.000 1.034 88 D HN 0.529 nan 8.370 nan 0.000 0.511 89 c N 1.989 120.501 118.600 -0.147 0.000 2.449 89 c HA -0.072 4.498 4.570 -0.000 0.000 0.283 89 c C 2.473 176.491 174.090 -0.121 0.000 1.453 89 c CA 0.943 57.170 56.329 -0.170 0.000 1.779 89 c CB -1.404 41.036 42.510 -0.115 0.000 1.779 89 c HN 0.738 nan 8.230 nan 0.000 0.546 90 S N 1.682 117.329 115.700 -0.088 0.000 2.522 90 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 90 S C 1.707 176.269 174.600 -0.063 0.000 0.986 90 S CA 0.500 58.663 58.200 -0.062 0.000 0.929 90 S CB -0.434 62.739 63.200 -0.044 0.000 0.769 90 S HN 0.861 nan 8.310 nan 0.000 0.529 91 R N 0.483 120.931 120.500 -0.087 0.000 2.362 91 R HA 0.357 4.697 4.340 -0.000 0.000 0.227 91 R C -0.352 175.898 176.300 -0.084 0.000 0.905 91 R CA -0.229 55.827 56.100 -0.072 0.000 1.067 91 R CB -0.264 29.996 30.300 -0.067 0.000 1.078 91 R HN 0.247 nan 8.270 nan 0.000 0.516 92 V N 3.317 123.156 119.914 -0.126 0.000 2.529 92 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 92 V C 0.223 176.299 176.094 -0.031 0.000 1.028 92 V CA 0.574 62.804 62.300 -0.117 0.000 1.074 92 V CB -0.263 31.435 31.823 -0.208 0.000 0.958 92 V HN 0.656 nan 8.190 nan 0.000 0.481 93 N N 0.000 118.706 118.700 0.010 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.064 53.050 0.024 0.000 0.885 93 N CB 0.000 38.498 38.487 0.019 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667