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 2qnh_1_k DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 1.388 121.959 120.570 0.002 0.000 3.434 4 I HA 0.570 4.740 4.170 0.000 0.000 0.317 4 I C -1.821 174.298 176.117 0.003 0.000 1.230 4 I CA -0.638 60.664 61.300 0.003 0.000 0.918 4 I CB 1.974 39.976 38.000 0.003 0.000 1.337 4 I HN 0.605 nan 8.210 nan 0.000 0.482 5 R N 2.808 123.310 120.500 0.004 0.000 2.542 5 R HA 0.648 4.988 4.340 0.000 0.000 0.284 5 R C -2.220 174.083 176.300 0.005 0.000 1.167 5 R CA -0.397 55.706 56.100 0.004 0.000 1.000 5 R CB 1.157 31.459 30.300 0.004 0.000 1.229 5 R HN 0.575 nan 8.270 nan 0.000 0.416 6 I N 5.102 125.675 120.570 0.006 0.000 2.517 6 I HA 0.259 4.429 4.170 0.000 0.000 0.280 6 I C 0.061 176.184 176.117 0.010 0.000 1.061 6 I CA -0.740 60.565 61.300 0.007 0.000 1.091 6 I CB 1.834 39.838 38.000 0.007 0.000 1.205 6 I HN 0.439 nan 8.210 nan 0.000 0.459 7 K N 5.701 126.108 120.400 0.010 0.000 2.181 7 K HA 0.566 4.886 4.320 0.000 0.000 0.239 7 K C -0.505 176.105 176.600 0.017 0.000 1.073 7 K CA -0.175 56.120 56.287 0.013 0.000 0.839 7 K CB 0.732 33.239 32.500 0.012 0.000 1.116 7 K HN 0.539 nan 8.250 nan 0.000 0.518 8 L N -2.127 119.109 121.223 0.022 0.000 2.643 8 L HA 0.462 4.802 4.340 0.000 0.000 0.257 8 L C -1.573 175.320 176.870 0.038 0.000 0.922 8 L CA -0.905 53.952 54.840 0.029 0.000 0.909 8 L CB 1.847 43.925 42.059 0.031 0.000 1.424 8 L HN 0.437 nan 8.230 nan 0.000 0.422 9 R N 2.685 123.210 120.500 0.042 0.000 2.393 9 R HA 0.783 5.123 4.340 0.000 0.000 0.315 9 R C -0.087 176.262 176.300 0.081 0.000 0.952 9 R CA -0.314 55.817 56.100 0.052 0.000 0.842 9 R CB 2.146 32.470 30.300 0.040 0.000 1.163 9 R HN 0.960 nan 8.270 nan 0.000 0.450 10 G N 1.444 110.303 108.800 0.098 0.000 3.209 10 G HA2 0.538 4.498 3.960 0.000 0.000 0.236 10 G HA3 0.538 4.498 3.960 0.000 0.000 0.236 10 G C -1.162 173.866 174.900 0.213 0.000 1.329 10 G CA -0.183 45.010 45.100 0.156 0.000 1.015 10 G HN 0.318 nan 8.290 nan 0.000 0.571 11 F N -0.323 119.585 119.950 -0.070 0.000 3.188 11 F HA 0.371 4.898 4.527 0.000 0.000 0.198 11 F C 1.027 176.703 175.800 -0.208 0.000 1.589 11 F CA 0.399 58.313 58.000 -0.144 0.000 0.914 11 F CB 0.025 38.969 39.000 -0.093 0.000 1.928 11 F HN 0.612 nan 8.300 nan 0.000 0.334 12 D N -0.602 119.829 120.400 0.050 0.000 2.273 12 D HA -0.038 4.602 4.640 0.000 0.000 0.247 12 D C 1.356 177.688 176.300 0.054 0.000 1.313 12 D CA 0.457 54.385 54.000 -0.120 0.000 0.974 12 D CB -0.220 40.521 40.800 -0.099 0.000 1.157 12 D HN 0.354 nan 8.370 nan 0.000 0.533 13 H N -0.215 118.986 119.070 0.219 0.000 2.253 13 H HA -0.079 4.477 4.556 0.000 0.000 0.296 13 H C 1.843 177.230 175.328 0.099 0.000 1.067 13 H CA 1.544 57.679 56.048 0.145 0.000 1.245 13 H CB -0.565 29.247 29.762 0.082 0.000 1.364 13 H HN 0.456 nan 8.280 nan 0.000 0.494 14 K N 0.264 120.796 120.400 0.220 0.000 2.218 14 K HA -0.104 4.216 4.320 0.000 0.000 0.205 14 K C 2.097 178.755 176.600 0.096 0.000 1.046 14 K CA 1.486 57.850 56.287 0.127 0.000 0.933 14 K CB -0.073 32.488 32.500 0.101 0.000 0.728 14 K HN 0.244 nan 8.250 nan 0.000 0.454 15 T N 1.999 116.617 114.554 0.106 0.000 2.688 15 T HA -0.093 4.257 4.350 0.000 0.000 0.237 15 T C 1.779 176.533 174.700 0.090 0.000 1.120 15 T CA 0.706 62.857 62.100 0.086 0.000 1.469 15 T CB -0.498 68.430 68.868 0.101 0.000 1.032 15 T HN 0.182 nan 8.240 nan 0.000 0.405 16 L N 1.479 122.776 121.223 0.123 0.000 2.011 16 L HA -0.298 4.042 4.340 0.000 0.000 0.225 16 L C 2.128 179.046 176.870 0.081 0.000 1.084 16 L CA 2.192 57.100 54.840 0.113 0.000 0.791 16 L CB -0.727 41.433 42.059 0.167 0.000 0.898 16 L HN 0.298 nan 8.230 nan 0.000 0.440 17 D N 0.075 120.526 120.400 0.084 0.000 2.203 17 D HA -0.236 4.404 4.640 0.000 0.000 0.199 17 D C 2.080 178.405 176.300 0.041 0.000 0.997 17 D CA 1.512 55.544 54.000 0.053 0.000 0.863 17 D CB -0.251 40.581 40.800 0.054 0.000 0.928 17 D HN 0.638 nan 8.370 nan 0.000 0.458 18 A N 0.456 123.303 122.820 0.046 0.000 1.854 18 A HA -0.125 4.195 4.320 0.000 0.000 0.214 18 A C 2.374 179.972 177.584 0.025 0.000 1.192 18 A CA 1.772 53.829 52.037 0.033 0.000 0.611 18 A CB -0.814 18.206 19.000 0.033 0.000 0.832 18 A HN 0.213 nan 8.150 nan 0.000 0.442 19 S N -0.406 115.310 115.700 0.026 0.000 2.383 19 S HA -0.067 4.403 4.470 0.000 0.000 0.229 19 S C 2.104 176.714 174.600 0.018 0.000 1.030 19 S CA 1.519 59.731 58.200 0.020 0.000 1.002 19 S CB -0.448 62.764 63.200 0.020 0.000 0.829 19 S HN 0.784 nan 8.310 nan 0.000 0.467 20 A N 0.174 123.007 122.820 0.022 0.000 1.972 20 A HA -0.043 4.277 4.320 0.000 0.000 0.219 20 A C 1.990 179.582 177.584 0.013 0.000 1.169 20 A CA 1.646 53.694 52.037 0.018 0.000 0.635 20 A CB -0.579 18.433 19.000 0.020 0.000 0.810 20 A HN 0.552 nan 8.150 nan 0.000 0.446 21 Q N -0.628 119.180 119.800 0.013 0.000 2.365 21 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 21 Q C 1.503 177.508 176.000 0.009 0.000 0.929 21 Q CA 0.904 56.713 55.803 0.010 0.000 0.948 21 Q CB -0.179 28.565 28.738 0.010 0.000 1.043 21 Q HN 0.661 nan 8.270 nan 0.000 0.505 22 K N -0.884 119.522 120.400 0.009 0.000 2.354 22 K HA 0.114 4.434 4.320 0.000 0.000 0.194 22 K C 0.372 176.976 176.600 0.006 0.000 1.045 22 K CA 0.120 56.411 56.287 0.007 0.000 1.026 22 K CB 0.435 32.940 32.500 0.007 0.000 0.866 22 K HN 0.149 nan 8.250 nan 0.000 0.530 23 I N 0.959 121.533 120.570 0.007 0.000 3.680 23 I HA -0.083 4.087 4.170 0.000 0.000 0.306 23 I C 1.263 177.383 176.117 0.005 0.000 1.260 23 I CA 0.472 61.776 61.300 0.006 0.000 1.201 23 I CB 0.427 38.431 38.000 0.008 0.000 1.009 23 I HN -0.041 nan 8.210 nan 0.000 0.467 24 V N -0.603 119.314 119.914 0.005 0.000 3.565 24 V HA 0.097 4.217 4.120 0.000 0.000 0.260 24 V C 1.770 177.866 176.094 0.003 0.000 1.231 24 V CA 1.137 63.439 62.300 0.004 0.000 1.100 24 V CB 0.168 31.993 31.823 0.003 0.000 0.807 24 V HN 0.419 nan 8.190 nan 0.000 0.454 25 E N -0.348 119.854 120.200 0.003 0.000 2.421 25 E HA 0.284 4.634 4.350 0.000 0.000 0.209 25 E C 1.752 178.354 176.600 0.003 0.000 0.871 25 E CA 0.667 57.069 56.400 0.003 0.000 1.064 25 E CB 0.466 30.168 29.700 0.003 0.000 1.075 25 E HN 0.467 nan 8.360 nan 0.000 0.513 26 A N 0.660 123.482 122.820 0.003 0.000 2.261 26 A HA 0.310 4.630 4.320 0.000 0.000 0.208 26 A C 1.506 179.092 177.584 0.003 0.000 1.223 26 A CA 1.102 53.141 52.037 0.003 0.000 0.833 26 A CB -0.152 18.850 19.000 0.004 0.000 0.830 26 A HN 0.230 nan 8.150 nan 0.000 0.483 27 A N -1.433 121.389 122.820 0.003 0.000 1.817 27 A HA 0.230 4.550 4.320 0.000 0.000 0.204 27 A C 1.978 179.563 177.584 0.002 0.000 1.741 27 A CA 0.076 52.114 52.037 0.002 0.000 1.196 27 A CB -0.013 18.989 19.000 0.003 0.000 1.211 27 A HN 0.211 nan 8.150 nan 0.000 0.450 28 R N 0.962 121.463 120.500 0.002 0.000 2.070 28 R HA -0.085 4.255 4.340 0.000 0.000 0.232 28 R C 1.017 177.318 176.300 0.001 0.000 1.138 28 R CA 1.767 57.868 56.100 0.002 0.000 0.936 28 R CB -0.519 29.782 30.300 0.002 0.000 0.839 28 R HN 0.604 nan 8.270 nan 0.000 0.429 29 R N 0.165 120.666 120.500 0.001 0.000 3.782 29 R HA 0.269 4.609 4.340 0.000 0.000 0.291 29 R C 0.724 177.025 176.300 0.001 0.000 1.539 29 R CA 0.026 56.126 56.100 0.001 0.000 1.345 29 R CB 0.579 30.880 30.300 0.001 0.000 1.408 29 R HN -0.002 nan 8.270 nan 0.000 0.654 30 S N -1.894 113.807 115.700 0.001 0.000 5.776 30 S HA 0.332 4.802 4.470 0.000 0.000 0.126 30 S C 0.547 175.147 174.600 0.001 0.000 1.108 30 S CA 0.140 58.341 58.200 0.001 0.000 1.418 30 S CB -0.625 62.576 63.200 0.001 0.000 2.040 30 S HN 0.495 nan 8.310 nan 0.000 0.591 31 G N 1.557 110.357 108.800 0.001 0.000 2.736 31 G HA2 0.738 4.698 3.960 0.000 0.000 0.229 31 G HA3 0.738 4.698 3.960 0.000 0.000 0.229 31 G C 0.165 175.066 174.900 0.001 0.000 1.380 31 G CA 0.016 45.117 45.100 0.001 0.000 1.040 31 G HN 0.892 nan 8.290 nan 0.000 0.568 32 A N -0.862 121.959 122.820 0.001 0.000 2.346 32 A HA 0.516 4.836 4.320 0.000 0.000 0.255 32 A C 0.692 178.277 177.584 0.001 0.000 1.113 32 A CA -0.001 52.037 52.037 0.001 0.000 0.798 32 A CB -0.149 18.851 19.000 0.001 0.000 1.073 32 A HN 0.843 nan 8.150 nan 0.000 0.502 33 Q N -0.633 119.168 119.800 0.001 0.000 2.469 33 Q HA 0.365 4.705 4.340 0.000 0.000 0.279 33 Q C -0.322 175.679 176.000 0.002 0.000 1.097 33 Q CA 0.140 55.944 55.803 0.001 0.000 0.951 33 Q CB 0.027 28.766 28.738 0.001 0.000 1.297 33 Q HN 0.769 nan 8.270 nan 0.000 0.465 34 V N 1.038 120.953 119.914 0.002 0.000 2.769 34 V HA 0.331 4.451 4.120 0.000 0.000 0.312 34 V C 0.773 176.869 176.094 0.002 0.000 1.061 34 V CA 0.054 62.355 62.300 0.002 0.000 0.931 34 V CB 1.986 33.810 31.823 0.003 0.000 1.010 34 V HN 1.010 nan 8.190 nan 0.000 0.433 35 S N 3.702 119.404 115.700 0.002 0.000 2.349 35 S HA 0.292 4.762 4.470 0.000 0.000 0.216 35 S C 0.693 175.294 174.600 0.002 0.000 1.033 35 S CA 1.477 59.678 58.200 0.002 0.000 1.021 35 S CB -0.353 62.848 63.200 0.002 0.000 0.968 35 S HN 1.999 nan 8.310 nan 0.000 0.426 36 G N 0.089 108.891 108.800 0.002 0.000 2.368 36 G HA2 0.280 4.240 3.960 0.000 0.000 0.302 36 G HA3 0.280 4.240 3.960 0.000 0.000 0.302 36 G C -3.306 171.596 174.900 0.003 0.000 1.329 36 G CA -0.653 44.448 45.100 0.003 0.000 0.935 36 G HN 0.305 nan 8.290 nan 0.000 0.590 37 P HA 0.430 nan 4.420 nan 0.000 0.269 37 P C -0.180 177.122 177.300 0.003 0.000 1.215 37 P CA 0.010 63.112 63.100 0.004 0.000 0.780 37 P CB 0.806 32.508 31.700 0.003 0.000 0.898 38 I N 2.013 122.585 120.570 0.004 0.000 2.926 38 I HA 0.187 4.357 4.170 0.000 0.000 0.295 38 I C -2.184 173.934 176.117 0.003 0.000 1.463 38 I CA -1.868 59.434 61.300 0.003 0.000 0.892 38 I CB 1.420 39.423 38.000 0.005 0.000 1.874 38 I HN 0.145 nan 8.210 nan 0.000 0.620 39 P HA 0.477 nan 4.420 nan 0.000 0.276 39 P C -0.583 176.712 177.300 -0.008 0.000 1.252 39 P CA -0.146 62.950 63.100 -0.007 0.000 0.802 39 P CB 1.986 33.677 31.700 -0.016 0.000 1.035 40 L N -2.026 119.190 121.223 -0.012 0.000 2.786 40 L HA 0.721 5.061 4.340 0.000 0.000 0.259 40 L C -2.436 174.425 176.870 -0.014 0.000 1.099 40 L CA -1.719 53.116 54.840 -0.009 0.000 0.995 40 L CB 0.234 42.293 42.059 0.001 0.000 1.580 40 L HN 0.158 nan 8.230 nan 0.000 0.373 41 P HA 0.164 nan 4.420 nan 0.000 0.291 41 P C -0.695 176.618 177.300 0.023 0.000 1.287 41 P CA -0.061 63.040 63.100 0.001 0.000 0.767 41 P CB 0.058 31.762 31.700 0.007 0.000 1.290 42 T N 0.979 115.563 114.554 0.049 0.000 2.832 42 T HA 0.272 4.622 4.350 0.000 0.000 0.313 42 T C 0.435 175.176 174.700 0.069 0.000 1.035 42 T CA -0.421 61.755 62.100 0.126 0.000 0.950 42 T CB -0.153 68.812 68.868 0.161 0.000 0.984 42 T HN 0.197 nan 8.240 nan 0.000 0.486 43 R N 2.846 123.380 120.500 0.057 0.000 3.710 43 R HA 0.358 4.698 4.340 0.000 0.000 0.201 43 R C 0.409 176.689 176.300 -0.032 0.000 1.641 43 R CA -0.342 55.762 56.100 0.007 0.000 1.390 43 R CB -0.541 29.762 30.300 0.005 0.000 1.341 43 R HN 0.525 nan 8.270 nan 0.000 0.728 44 V N -2.354 117.535 119.914 -0.043 0.000 3.119 44 V HA 0.596 4.716 4.120 0.000 0.000 0.311 44 V C -0.389 175.643 176.094 -0.103 0.000 1.259 44 V CA -1.390 60.856 62.300 -0.090 0.000 1.067 44 V CB 2.193 33.956 31.823 -0.101 0.000 1.123 44 V HN 0.357 nan 8.190 nan 0.000 0.463 45 R N 0.461 120.868 120.500 -0.154 0.000 2.562 45 R HA 0.629 4.969 4.340 0.000 0.000 0.298 45 R C -0.737 175.459 176.300 -0.174 0.000 0.961 45 R CA -0.901 55.074 56.100 -0.208 0.000 0.881 45 R CB 1.734 31.810 30.300 -0.373 0.000 1.159 45 R HN 0.896 nan 8.270 nan 0.000 0.450 46 R N 3.934 124.375 120.500 -0.099 0.000 2.298 46 R HA 0.165 4.505 4.340 0.000 0.000 0.310 46 R C -1.527 174.835 176.300 0.103 0.000 1.068 46 R CA 0.566 56.678 56.100 0.021 0.000 0.957 46 R CB 0.198 30.523 30.300 0.042 0.000 1.003 46 R HN 0.540 nan 8.270 nan 0.000 0.454 47 F N 3.716 123.707 119.950 0.067 0.000 2.500 47 F HA 0.295 4.822 4.527 0.000 0.000 0.349 47 F C -0.417 175.413 175.800 0.051 0.000 1.127 47 F CA -1.048 56.986 58.000 0.057 0.000 0.998 47 F CB 2.191 41.230 39.000 0.065 0.000 1.237 47 F HN 0.488 nan 8.300 nan 0.000 0.439 48 T N 3.876 118.571 114.554 0.235 0.000 2.753 48 T HA 0.328 4.678 4.350 0.000 0.000 0.297 48 T C -0.129 174.527 174.700 -0.073 0.000 0.981 48 T CA -0.517 61.627 62.100 0.073 0.000 0.956 48 T CB 1.021 69.969 68.868 0.133 0.000 0.936 48 T HN 0.333 nan 8.240 nan 0.000 0.463 49 V N 2.044 121.845 119.914 -0.188 0.000 2.313 49 V HA 0.434 4.554 4.120 0.000 0.000 0.262 49 V C 0.358 176.336 176.094 -0.193 0.000 1.011 49 V CA -1.225 60.928 62.300 -0.245 0.000 0.858 49 V CB -0.582 31.011 31.823 -0.384 0.000 1.104 49 V HN 0.876 nan 8.190 nan 0.000 0.456 50 I N 2.884 123.367 120.570 -0.146 0.000 3.396 50 I HA -0.177 3.993 4.170 0.000 0.000 0.356 50 I C 1.317 177.367 176.117 -0.112 0.000 1.198 50 I CA 0.805 62.033 61.300 -0.120 0.000 1.512 50 I CB -0.039 37.913 38.000 -0.081 0.000 1.283 50 I HN 0.781 nan 8.210 nan 0.000 0.480 51 R N 5.208 125.641 120.500 -0.110 0.000 2.502 51 R HA 0.540 4.880 4.340 0.000 0.000 0.188 51 R C 0.337 176.608 176.300 -0.048 0.000 1.063 51 R CA 0.166 56.217 56.100 -0.083 0.000 1.174 51 R CB 0.350 30.594 30.300 -0.094 0.000 1.531 51 R HN 0.833 nan 8.270 nan 0.000 0.525 52 G N 1.810 110.597 108.800 -0.021 0.000 2.929 52 G HA2 -0.111 3.849 3.960 0.000 0.000 0.335 52 G HA3 -0.111 3.849 3.960 0.000 0.000 0.335 52 G C -1.621 173.296 174.900 0.029 0.000 1.054 52 G CA -0.286 44.829 45.100 0.024 0.000 1.067 52 G HN 0.575 nan 8.290 nan 0.000 0.472 53 P HA 0.063 nan 4.420 nan 0.000 0.199 53 P C 0.698 178.060 177.300 0.103 0.000 1.146 53 P CA 0.807 63.954 63.100 0.079 0.000 0.905 53 P CB 0.274 32.036 31.700 0.104 0.000 0.737 54 F N 0.032 119.990 119.950 0.014 0.000 2.458 54 F HA 0.549 5.076 4.527 0.000 0.000 0.336 54 F C 0.465 176.246 175.800 -0.032 0.000 1.114 54 F CA -0.680 57.314 58.000 -0.010 0.000 0.987 54 F CB 1.003 39.993 39.000 -0.017 0.000 1.130 54 F HN 0.055 nan 8.300 nan 0.000 0.458 55 K N 3.786 124.046 120.400 -0.234 0.000 1.814 55 K HA -0.174 4.146 4.320 0.000 0.000 0.820 55 K C -1.156 175.364 176.600 -0.134 0.000 2.437 55 K CA 0.960 57.124 56.287 -0.205 0.000 1.524 55 K CB -0.693 31.724 32.500 -0.140 0.000 2.773 55 K HN 1.014 nan 8.250 nan 0.000 0.164 56 H N -1.021 118.037 119.070 -0.020 0.000 4.560 56 H HA -0.102 4.454 4.556 0.000 0.000 0.259 56 H C 0.424 175.725 175.328 -0.045 0.000 0.556 56 H CA 1.065 57.100 56.048 -0.022 0.000 0.698 56 H CB -0.478 29.279 29.762 -0.008 0.000 1.001 56 H HN 0.775 nan 8.280 nan 0.000 0.304 57 K N 1.184 121.644 120.400 0.101 0.000 2.380 57 K HA 0.080 4.400 4.320 0.000 0.000 0.198 57 K C 0.156 176.766 176.600 0.017 0.000 1.070 57 K CA 0.032 56.336 56.287 0.029 0.000 1.040 57 K CB 0.844 33.351 32.500 0.011 0.000 0.903 57 K HN 0.310 nan 8.250 nan 0.000 0.549 58 D N 1.712 122.130 120.400 0.030 0.000 2.111 58 D HA 0.039 4.679 4.640 0.000 0.000 0.247 58 D C 0.333 176.602 176.300 -0.052 0.000 1.266 58 D CA 1.194 55.179 54.000 -0.026 0.000 0.959 58 D CB 0.633 41.387 40.800 -0.078 0.000 1.258 58 D HN 0.200 nan 8.370 nan 0.000 0.534 59 S N -1.346 114.302 115.700 -0.086 0.000 4.157 59 S HA -0.185 4.285 4.470 0.000 0.000 0.624 59 S C -0.649 173.861 174.600 -0.150 0.000 1.868 59 S CA 0.275 58.410 58.200 -0.109 0.000 4.244 59 S CB -0.706 62.440 63.200 -0.090 0.000 0.203 59 S HN 0.667 nan 8.310 nan 0.000 0.459 60 R N 1.745 122.141 120.500 -0.175 0.000 1.198 60 R HA -0.075 4.265 4.340 0.000 0.000 0.414 60 R C -0.923 175.109 176.300 -0.446 0.000 1.352 60 R CA 1.082 57.026 56.100 -0.260 0.000 1.314 60 R CB -0.502 29.683 30.300 -0.192 0.000 3.677 60 R HN 0.674 nan 8.270 nan 0.000 0.487 61 E N 1.368 121.230 120.200 -0.564 0.000 2.274 61 E HA 0.278 4.628 4.350 0.000 0.000 0.269 61 E C -1.473 174.634 176.600 -0.823 0.000 0.891 61 E CA -0.819 55.104 56.400 -0.795 0.000 0.784 61 E CB 1.031 30.270 29.700 -0.767 0.000 1.225 61 E HN 0.532 nan 8.360 nan 0.000 0.412 62 H N 4.253 123.086 119.070 -0.395 0.000 2.872 62 H HA 0.321 4.877 4.556 0.000 0.000 0.273 62 H C -0.792 174.538 175.328 0.004 0.000 1.205 62 H CA -0.091 55.861 56.048 -0.161 0.000 1.342 62 H CB 0.068 29.808 29.762 -0.038 0.000 1.469 62 H HN 0.220 nan 8.280 nan 0.000 0.487 63 F N 2.095 122.134 119.950 0.148 0.000 2.520 63 F HA 0.281 4.808 4.527 0.000 0.000 0.322 63 F C -0.012 175.870 175.800 0.138 0.000 1.103 63 F CA -1.339 56.733 58.000 0.119 0.000 0.926 63 F CB 2.019 41.069 39.000 0.084 0.000 1.154 63 F HN 0.474 nan 8.300 nan 0.000 0.453 64 E N 2.499 122.865 120.200 0.277 0.000 2.207 64 E HA 0.572 4.922 4.350 0.000 0.000 0.270 64 E C -1.325 175.290 176.600 0.024 0.000 0.927 64 E CA -0.835 55.638 56.400 0.122 0.000 0.799 64 E CB 2.349 32.095 29.700 0.076 0.000 1.172 64 E HN 0.530 nan 8.360 nan 0.000 0.404 65 L N 1.371 122.563 121.223 -0.052 0.000 2.439 65 L HA 0.426 4.766 4.340 0.000 0.000 0.261 65 L C 0.024 176.749 176.870 -0.242 0.000 1.153 65 L CA -0.870 53.884 54.840 -0.143 0.000 0.808 65 L CB 0.901 42.863 42.059 -0.162 0.000 1.126 65 L HN 0.507 nan 8.230 nan 0.000 0.460 66 R N 1.032 121.307 120.500 -0.374 0.000 2.369 66 R HA 0.338 4.678 4.340 0.000 0.000 0.310 66 R C -1.414 174.447 176.300 -0.732 0.000 1.141 66 R CA -0.016 55.765 56.100 -0.531 0.000 1.116 66 R CB 0.371 30.384 30.300 -0.479 0.000 1.135 66 R HN 0.510 nan 8.270 nan 0.000 0.529 67 T N 4.127 118.298 114.554 -0.639 0.000 3.318 67 T HA 0.204 4.554 4.350 0.000 0.000 0.304 67 T C -0.821 173.696 174.700 -0.306 0.000 1.051 67 T CA -0.793 61.016 62.100 -0.486 0.000 1.546 67 T CB -0.156 68.500 68.868 -0.352 0.000 0.875 67 T HN 0.435 nan 8.240 nan 0.000 0.578 68 H N 1.971 120.995 119.070 -0.076 0.000 2.597 68 H HA 0.548 5.104 4.556 0.000 0.000 0.370 68 H C 0.234 175.556 175.328 -0.011 0.000 1.281 68 H CA -0.433 55.594 56.048 -0.034 0.000 1.422 68 H CB 0.717 30.471 29.762 -0.014 0.000 1.524 68 H HN 0.359 nan 8.280 nan 0.000 0.607 69 N N 0.024 118.805 118.700 0.136 0.000 2.610 69 N HA 0.356 5.096 4.740 0.000 0.000 0.264 69 N C 0.189 175.733 175.510 0.058 0.000 1.348 69 N CA -0.680 52.415 53.050 0.075 0.000 0.819 69 N CB 2.789 41.301 38.487 0.042 0.000 1.521 69 N HN 0.441 nan 8.380 nan 0.000 0.497 70 R N -0.184 120.341 120.500 0.041 0.000 3.057 70 R HA 0.577 4.917 4.340 0.000 0.000 0.108 70 R C -0.114 176.198 176.300 0.019 0.000 0.620 70 R CA -0.403 55.713 56.100 0.027 0.000 0.400 70 R CB 0.249 30.564 30.300 0.025 0.000 0.615 70 R HN 0.512 nan 8.270 nan 0.000 0.330 71 L N -1.084 120.149 121.223 0.016 0.000 3.334 71 L HA 0.475 4.815 4.340 0.000 0.000 0.222 71 L C -1.119 175.758 176.870 0.011 0.000 1.687 71 L CA -0.471 54.377 54.840 0.012 0.000 1.957 71 L CB 1.052 43.116 42.059 0.009 0.000 1.909 71 L HN 0.194 nan 8.230 nan 0.000 0.606 72 V N 2.391 122.310 119.914 0.008 0.000 3.124 72 V HA -0.014 4.106 4.120 0.000 0.000 0.452 72 V C -1.634 174.464 176.094 0.006 0.000 0.682 72 V CA 0.197 62.501 62.300 0.007 0.000 1.988 72 V CB -0.579 31.249 31.823 0.009 0.000 2.464 72 V HN 0.767 nan 8.190 nan 0.000 0.493 73 D N 2.495 122.898 120.400 0.005 0.000 2.946 73 D HA 0.821 5.461 4.640 0.000 0.000 0.337 73 D C -0.368 175.934 176.300 0.003 0.000 1.332 73 D CA 0.028 54.030 54.000 0.004 0.000 0.935 73 D CB 2.628 43.431 40.800 0.004 0.000 1.440 73 D HN 0.640 nan 8.370 nan 0.000 0.540 74 I N -0.531 120.041 120.570 0.003 0.000 3.078 74 I HA 0.362 4.532 4.170 0.000 0.000 0.310 74 I C -1.648 174.470 176.117 0.002 0.000 1.483 74 I CA -0.583 60.718 61.300 0.002 0.000 0.929 74 I CB 2.121 40.122 38.000 0.002 0.000 1.320 74 I HN 0.291 nan 8.210 nan 0.000 0.552 75 I N 4.286 124.857 120.570 0.002 0.000 2.448 75 I HA 0.417 4.587 4.170 0.000 0.000 0.281 75 I C -1.193 174.924 176.117 0.001 0.000 1.027 75 I CA -0.406 60.895 61.300 0.001 0.000 1.111 75 I CB 1.141 39.142 38.000 0.001 0.000 1.236 75 I HN 0.562 nan 8.210 nan 0.000 0.452 76 N N 4.881 123.582 118.700 0.001 0.000 3.226 76 N HA -0.059 4.681 4.740 0.000 0.000 0.262 76 N C -2.773 172.738 175.510 0.001 0.000 1.083 76 N CA -0.061 52.989 53.050 0.001 0.000 0.671 76 N CB -0.753 37.734 38.487 0.001 0.000 1.091 76 N HN 0.405 nan 8.380 nan 0.000 0.582 77 P HA 0.558 nan 4.420 nan 0.000 0.332 77 P C -0.558 176.743 177.300 0.001 0.000 1.233 77 P CA -0.242 62.859 63.100 0.001 0.000 0.836 77 P CB 1.440 33.141 31.700 0.002 0.000 1.369 78 N N -1.235 117.465 118.700 0.001 0.000 3.479 78 N HA 0.202 4.942 4.740 0.000 0.000 0.336 78 N C 0.720 176.230 175.510 0.001 0.000 1.623 78 N CA -0.633 52.418 53.050 0.001 0.000 0.759 78 N CB 0.555 39.042 38.487 0.001 0.000 2.016 78 N HN 0.203 nan 8.380 nan 0.000 0.637 79 R N -0.082 120.418 120.500 0.001 0.000 2.223 79 R HA 0.218 4.558 4.340 0.000 0.000 0.198 79 R C 0.860 177.160 176.300 0.001 0.000 0.984 79 R CA 0.459 56.559 56.100 0.001 0.000 1.018 79 R CB -0.523 29.777 30.300 0.001 0.000 0.945 79 R HN 0.496 nan 8.270 nan 0.000 0.479 80 K N 1.180 121.581 120.400 0.001 0.000 2.585 80 K HA 0.004 4.324 4.320 0.000 0.000 0.194 80 K C 1.276 177.877 176.600 0.001 0.000 1.037 80 K CA 1.196 57.483 56.287 0.001 0.000 0.964 80 K CB 0.002 32.502 32.500 0.001 0.000 0.787 80 K HN 0.177 nan 8.250 nan 0.000 0.488 81 T N 1.364 115.918 114.554 0.001 0.000 2.639 81 T HA -0.084 4.266 4.350 0.000 0.000 0.261 81 T C 1.500 176.201 174.700 0.002 0.000 1.053 81 T CA 0.700 62.801 62.100 0.002 0.000 1.158 81 T CB -0.042 68.828 68.868 0.002 0.000 0.863 81 T HN 0.139 nan 8.240 nan 0.000 0.413 82 I N 1.561 122.132 120.570 0.001 0.000 3.334 82 I HA -0.014 4.156 4.170 0.000 0.000 0.282 82 I C 1.285 177.402 176.117 0.000 0.000 1.313 82 I CA 1.135 62.436 61.300 0.001 0.000 1.396 82 I CB -0.578 37.422 38.000 0.001 0.000 1.054 82 I HN 0.208 nan 8.210 nan 0.000 0.495 83 E N -0.303 119.897 120.200 0.000 0.000 2.479 83 E HA -0.076 4.274 4.350 0.000 0.000 0.193 83 E C 1.405 178.005 176.600 -0.000 0.000 1.049 83 E CA 0.202 56.602 56.400 -0.000 0.000 0.870 83 E CB 0.514 30.213 29.700 0.000 0.000 0.944 83 E HN 0.488 nan 8.360 nan 0.000 0.492 84 Q N -0.143 119.657 119.800 0.000 0.000 2.254 84 Q HA 0.052 4.392 4.340 0.000 0.000 0.259 84 Q C 1.594 177.594 176.000 0.000 0.000 0.815 84 Q CA 0.133 55.937 55.803 0.000 0.000 0.961 84 Q CB 0.339 29.077 28.738 0.000 0.000 1.140 84 Q HN 0.222 nan 8.270 nan 0.000 0.502 85 L N -1.724 119.500 121.223 0.001 0.000 2.558 85 L HA 0.385 4.725 4.340 0.000 0.000 0.225 85 L C 1.580 178.450 176.870 -0.000 0.000 1.128 85 L CA 0.786 55.627 54.840 0.001 0.000 0.868 85 L CB -0.178 41.882 42.059 0.002 0.000 1.006 85 L HN 0.135 nan 8.230 nan 0.000 0.454 86 M N -0.764 118.836 119.600 -0.001 0.000 2.441 86 M HA 0.175 4.655 4.480 0.000 0.000 0.244 86 M C 1.394 177.693 176.300 -0.002 0.000 1.122 86 M CA 0.815 56.114 55.300 -0.002 0.000 1.041 86 M CB -0.322 32.277 32.600 -0.002 0.000 1.438 86 M HN 0.245 nan 8.290 nan 0.000 0.484 87 T N 0.016 114.569 114.554 -0.002 0.000 2.896 87 T HA 0.183 4.533 4.350 0.000 0.000 0.238 87 T C 0.548 175.247 174.700 -0.002 0.000 1.045 87 T CA 0.459 62.558 62.100 -0.002 0.000 1.248 87 T CB -0.198 68.669 68.868 -0.001 0.000 0.955 87 T HN 0.168 nan 8.240 nan 0.000 0.416 88 L N 3.523 124.745 121.223 -0.002 0.000 2.376 88 L HA 0.219 4.559 4.340 0.000 0.000 0.250 88 L C -0.503 176.366 176.870 -0.002 0.000 1.335 88 L CA -0.483 54.356 54.840 -0.002 0.000 1.214 88 L CB -0.919 41.140 42.059 -0.001 0.000 1.395 88 L HN 0.496 nan 8.230 nan 0.000 0.424 89 D N 2.010 122.408 120.400 -0.004 0.000 2.308 89 D HA 0.554 5.194 4.640 0.000 0.000 0.242 89 D C -0.430 175.865 176.300 -0.008 0.000 1.059 89 D CA -0.489 53.508 54.000 -0.005 0.000 0.830 89 D CB 1.466 42.263 40.800 -0.006 0.000 1.161 89 D HN 0.159 nan 8.370 nan 0.000 0.494 90 L N 2.887 124.104 121.223 -0.009 0.000 2.457 90 L HA 0.352 4.692 4.340 0.000 0.000 0.259 90 L C -2.378 174.481 176.870 -0.018 0.000 1.377 90 L CA -1.324 53.508 54.840 -0.013 0.000 0.887 90 L CB 1.106 43.159 42.059 -0.010 0.000 1.085 90 L HN 0.496 nan 8.230 nan 0.000 0.509 91 P HA 0.486 nan 4.420 nan 0.000 0.287 91 P C -0.635 176.632 177.300 -0.055 0.000 1.270 91 P CA -0.296 62.784 63.100 -0.033 0.000 0.844 91 P CB 1.991 33.674 31.700 -0.029 0.000 1.068 92 T N 0.040 114.546 114.554 -0.078 0.000 3.317 92 T HA 0.501 4.851 4.350 0.000 0.000 0.361 92 T C 0.153 174.721 174.700 -0.220 0.000 1.499 92 T CA -0.046 61.977 62.100 -0.129 0.000 1.529 92 T CB -0.109 68.687 68.868 -0.119 0.000 0.997 92 T HN 0.890 nan 8.240 nan 0.000 0.624 93 G N 1.788 110.468 108.800 -0.201 0.000 2.330 93 G HA2 -0.032 3.928 3.960 0.000 0.000 0.239 93 G HA3 -0.032 3.928 3.960 0.000 0.000 0.239 93 G C -0.394 174.373 174.900 -0.223 0.000 0.818 93 G CA -0.219 44.729 45.100 -0.254 0.000 1.189 93 G HN 0.787 nan 8.290 nan 0.000 0.337 94 V N 2.289 122.153 119.914 -0.084 0.000 3.167 94 V HA 0.655 4.775 4.120 0.000 0.000 0.293 94 V C -0.220 175.879 176.094 0.007 0.000 1.379 94 V CA -0.989 61.309 62.300 -0.004 0.000 1.019 94 V CB 2.363 34.192 31.823 0.009 0.000 1.115 94 V HN 0.778 nan 8.190 nan 0.000 0.442 95 E N 1.942 122.160 120.200 0.029 0.000 2.312 95 E HA 0.805 5.155 4.350 0.000 0.000 0.267 95 E C -1.724 174.890 176.600 0.022 0.000 0.894 95 E CA -0.776 55.636 56.400 0.021 0.000 0.773 95 E CB 3.098 32.812 29.700 0.024 0.000 1.241 95 E HN 0.438 nan 8.360 nan 0.000 0.432 96 I N 1.203 121.783 120.570 0.015 0.000 2.802 96 I HA 0.210 4.380 4.170 0.000 0.000 0.298 96 I C -0.310 175.814 176.117 0.011 0.000 1.176 96 I CA -0.221 61.087 61.300 0.014 0.000 1.025 96 I CB 2.258 40.266 38.000 0.013 0.000 1.243 96 I HN 0.501 nan 8.210 nan 0.000 0.424 97 E N 3.827 124.034 120.200 0.010 0.000 2.950 97 E HA 0.698 5.048 4.350 0.000 0.000 0.234 97 E C -0.448 176.156 176.600 0.007 0.000 0.936 97 E CA -0.589 55.816 56.400 0.008 0.000 1.114 97 E CB 1.495 31.200 29.700 0.008 0.000 1.555 97 E HN 0.514 nan 8.360 nan 0.000 0.488 98 I N -3.761 116.812 120.570 0.006 0.000 4.133 98 I HA 0.607 4.777 4.170 0.000 0.000 0.249 98 I C -1.047 175.073 176.117 0.004 0.000 1.015 98 I CA -1.134 60.169 61.300 0.005 0.000 1.470 98 I CB 0.923 38.926 38.000 0.004 0.000 1.230 98 I HN 0.120 nan 8.210 nan 0.000 0.396 99 K N -0.067 120.336 120.400 0.004 0.000 10.781 99 K HA 0.005 4.325 4.320 0.000 0.000 1.184 99 K C -1.038 175.564 176.600 0.003 0.000 2.191 99 K CA 0.183 56.472 56.287 0.003 0.000 0.720 99 K CB -0.718 31.784 32.500 0.003 0.000 1.286 99 K HN 0.934 nan 8.250 nan 0.000 0.447 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658