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 3mm0_1_B DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTND LGSNMTIGAV NSRGEFTGTY ITAVADNPGN ITLSPLLGIQ DATA SEQUENCE HXXKRASQPT FGFTVNWKFS ESTTVFTGQc FIXXXGKEVL KTMWLLRSSV DATA SEQUENCE NDIGDDWKAT RVGYNIFTRL 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.154 174.090 0.106 0.000 1.270 4 c CA 0.000 56.398 56.329 0.115 0.000 1.963 4 c CB 0.000 42.572 42.510 0.103 0.000 2.134 5 S N 0.520 116.272 115.700 0.087 0.000 2.525 5 S HA 0.260 4.729 4.470 -0.002 0.000 0.285 5 S C 0.887 175.549 174.600 0.103 0.000 1.283 5 S CA -0.025 58.209 58.200 0.056 0.000 1.072 5 S CB 0.365 63.575 63.200 0.016 0.000 0.867 5 S HN 0.535 nan 8.310 nan 0.000 0.492 6 L N 5.253 126.468 121.223 -0.013 0.000 2.395 6 L HA 0.139 4.478 4.340 -0.002 0.000 0.218 6 L C 1.421 178.272 176.870 -0.031 0.000 1.130 6 L CA 0.868 55.646 54.840 -0.104 0.000 0.826 6 L CB -0.623 41.054 42.059 -0.636 0.000 0.941 6 L HN 0.649 nan 8.230 nan 0.000 0.451 7 T N 0.145 114.655 114.554 -0.074 0.000 2.939 7 T HA 0.426 4.775 4.350 -0.002 0.000 0.319 7 T C 0.504 175.127 174.700 -0.128 0.000 1.082 7 T CA 0.815 62.863 62.100 -0.087 0.000 1.133 7 T CB 0.296 69.121 68.868 -0.071 0.000 1.019 7 T HN 0.615 nan 8.240 nan 0.000 0.548 8 G N 2.084 110.777 108.800 -0.177 0.000 2.331 8 G HA2 0.039 3.998 3.960 -0.002 0.000 0.479 8 G HA3 0.039 3.998 3.960 -0.002 0.000 0.479 8 G C -1.677 173.015 174.900 -0.347 0.000 1.262 8 G CA -1.001 43.910 45.100 -0.314 0.000 1.029 8 G HN 0.672 nan 8.290 nan 0.000 0.487 9 K N -0.201 119.925 120.400 -0.456 0.000 2.358 9 K HA 0.530 4.849 4.320 -0.002 0.000 0.260 9 K C -1.304 175.088 176.600 -0.348 0.000 0.956 9 K CA -0.351 55.762 56.287 -0.291 0.000 0.834 9 K CB 1.839 34.228 32.500 -0.185 0.000 1.102 9 K HN 0.442 nan 8.250 nan 0.000 0.431 10 W N 0.573 121.816 121.300 -0.095 0.000 2.719 10 W HA 0.447 5.106 4.660 -0.001 0.000 0.352 10 W C 0.301 176.874 176.519 0.091 0.000 1.085 10 W CA -0.731 56.620 57.345 0.010 0.000 1.187 10 W CB 1.845 31.309 29.460 0.008 0.000 1.417 10 W HN 0.298 nan 8.180 nan 0.000 0.557 11 T N 1.594 116.395 114.554 0.411 0.000 2.893 11 T HA 0.495 4.844 4.350 -0.002 0.000 0.291 11 T C -0.587 174.192 174.700 0.132 0.000 1.028 11 T CA -0.627 61.615 62.100 0.236 0.000 0.995 11 T CB 0.626 69.560 68.868 0.110 0.000 1.051 11 T HN 0.520 nan 8.240 nan 0.000 0.470 12 N N 1.390 120.018 118.700 -0.120 0.000 2.592 12 N HA 0.351 5.090 4.740 -0.002 0.000 0.292 12 N C 0.814 176.244 175.510 -0.133 0.000 1.260 12 N CA -0.589 52.258 53.050 -0.338 0.000 0.910 12 N CB 0.550 38.498 38.487 -0.899 0.000 1.257 12 N HN 0.616 nan 8.380 nan 0.000 0.569 13 D N -0.790 119.540 120.400 -0.116 0.000 2.264 13 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 13 D C 0.712 176.998 176.300 -0.022 0.000 0.966 13 D CA 0.668 54.652 54.000 -0.027 0.000 0.864 13 D CB -0.034 40.780 40.800 0.022 0.000 0.933 13 D HN 0.271 nan 8.370 nan 0.000 0.499 14 L N 0.177 121.373 121.223 -0.045 0.000 2.685 14 L HA 0.310 4.649 4.340 -0.002 0.000 0.233 14 L C 1.795 178.664 176.870 -0.001 0.000 1.173 14 L CA 0.614 55.445 54.840 -0.015 0.000 0.961 14 L CB -0.096 41.958 42.059 -0.009 0.000 1.217 14 L HN 0.331 nan 8.230 nan 0.000 0.478 15 G N -1.474 107.321 108.800 -0.009 0.000 2.184 15 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.264 15 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.264 15 G C 0.728 175.635 174.900 0.011 0.000 0.975 15 G CA 0.535 45.637 45.100 0.003 0.000 0.642 15 G HN 0.380 nan 8.290 nan 0.000 0.536 16 S N 0.423 116.136 115.700 0.022 0.000 2.585 16 S HA 0.565 5.034 4.470 -0.002 0.000 0.273 16 S C 0.212 174.797 174.600 -0.025 0.000 1.339 16 S CA -0.133 58.090 58.200 0.039 0.000 1.028 16 S CB 1.025 64.331 63.200 0.176 0.000 0.906 16 S HN 0.475 nan 8.310 nan 0.000 0.528 17 N N 1.164 119.804 118.700 -0.100 0.000 2.240 17 N HA 0.670 5.409 4.740 -0.002 0.000 0.302 17 N C -0.759 174.589 175.510 -0.270 0.000 1.106 17 N CA -0.617 52.379 53.050 -0.091 0.000 0.778 17 N CB 1.487 39.949 38.487 -0.041 0.000 1.431 17 N HN 0.675 nan 8.380 nan 0.000 0.479 18 M N -1.448 118.046 119.600 -0.177 0.000 2.593 18 M HA 0.700 5.179 4.480 -0.002 0.000 0.290 18 M C -1.246 174.985 176.300 -0.114 0.000 1.244 18 M CA -0.549 54.598 55.300 -0.255 0.000 0.857 18 M CB 2.287 34.611 32.600 -0.460 0.000 1.738 18 M HN 0.158 nan 8.290 nan 0.000 0.461 19 T N 2.776 117.254 114.554 -0.127 0.000 2.848 19 T HA 0.699 5.048 4.350 -0.002 0.000 0.285 19 T C -0.594 174.029 174.700 -0.129 0.000 0.995 19 T CA -0.526 61.514 62.100 -0.100 0.000 0.970 19 T CB 1.323 70.142 68.868 -0.081 0.000 0.976 19 T HN 0.586 nan 8.240 nan 0.000 0.441 20 I N 1.954 122.447 120.570 -0.128 0.000 2.474 20 I HA 0.538 4.707 4.170 -0.002 0.000 0.294 20 I C 1.158 177.217 176.117 -0.097 0.000 1.005 20 I CA -0.923 60.282 61.300 -0.159 0.000 1.113 20 I CB 1.843 39.647 38.000 -0.327 0.000 1.289 20 I HN 0.734 nan 8.210 nan 0.000 0.436 21 G N 3.281 112.053 108.800 -0.047 0.000 2.516 21 G HA2 0.501 4.460 3.960 -0.002 0.000 0.276 21 G HA3 0.501 4.460 3.960 -0.002 0.000 0.276 21 G C -0.029 174.864 174.900 -0.012 0.000 1.390 21 G CA -0.387 44.700 45.100 -0.023 0.000 1.050 21 G HN 0.773 nan 8.290 nan 0.000 0.519 22 A N -1.532 121.289 122.820 0.001 0.000 2.445 22 A HA 0.428 4.747 4.320 -0.002 0.000 0.242 22 A C 0.195 177.808 177.584 0.049 0.000 1.075 22 A CA -0.098 51.944 52.037 0.010 0.000 0.777 22 A CB 0.700 19.703 19.000 0.005 0.000 1.013 22 A HN 1.363 nan 8.150 nan 0.000 0.493 23 V N 3.463 123.410 119.914 0.055 0.000 2.407 23 V HA 0.395 4.514 4.120 -0.002 0.000 0.278 23 V C 0.112 176.245 176.094 0.064 0.000 1.037 23 V CA -0.613 61.748 62.300 0.102 0.000 0.900 23 V CB 0.701 32.608 31.823 0.139 0.000 0.983 23 V HN 1.124 nan 8.190 nan 0.000 0.459 24 N N 4.266 123.000 118.700 0.056 0.000 2.483 24 N HA 0.184 4.923 4.740 -0.002 0.000 0.269 24 N C 0.982 176.517 175.510 0.041 0.000 1.209 24 N CA 0.151 53.222 53.050 0.035 0.000 0.969 24 N CB 1.308 39.806 38.487 0.018 0.000 1.173 24 N HN 0.612 nan 8.380 nan 0.000 0.475 25 S N 0.516 116.236 115.700 0.033 0.000 2.555 25 S HA -0.049 4.420 4.470 -0.002 0.000 0.230 25 S C 0.937 175.562 174.600 0.042 0.000 0.978 25 S CA 0.172 58.395 58.200 0.039 0.000 0.934 25 S CB -0.376 62.843 63.200 0.031 0.000 0.766 25 S HN 0.644 nan 8.310 nan 0.000 0.533 26 R N 0.564 121.083 120.500 0.032 0.000 2.391 26 R HA 0.358 4.697 4.340 -0.002 0.000 0.249 26 R C 1.483 177.802 176.300 0.030 0.000 0.957 26 R CA 0.382 56.500 56.100 0.030 0.000 1.093 26 R CB -0.005 30.304 30.300 0.015 0.000 1.156 26 R HN 0.568 nan 8.270 nan 0.000 0.526 27 G N 0.566 109.394 108.800 0.046 0.000 2.278 27 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.210 27 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.210 27 G C -0.015 174.905 174.900 0.033 0.000 1.000 27 G CA -0.556 44.577 45.100 0.055 0.000 0.635 27 G HN 0.355 nan 8.290 nan 0.000 0.495 28 E N 0.112 120.296 120.200 -0.026 0.000 2.374 28 E HA 0.644 4.993 4.350 -0.002 0.000 0.260 28 E C -0.124 176.455 176.600 -0.035 0.000 1.101 28 E CA -0.010 56.300 56.400 -0.151 0.000 0.907 28 E CB 0.531 30.154 29.700 -0.128 0.000 1.014 28 E HN 0.651 nan 8.360 nan 0.000 0.427 29 F N -1.982 117.936 119.950 -0.054 0.000 2.654 29 F HA 0.569 5.095 4.527 -0.002 0.000 0.308 29 F C -0.720 175.022 175.800 -0.097 0.000 1.108 29 F CA -1.012 56.939 58.000 -0.082 0.000 0.957 29 F CB 1.244 40.173 39.000 -0.117 0.000 1.309 29 F HN 0.133 nan 8.300 nan 0.000 0.446 30 T N 0.685 115.329 114.554 0.149 0.000 2.885 30 T HA 0.853 5.203 4.350 -0.002 0.000 0.285 30 T C -0.345 174.384 174.700 0.048 0.000 1.019 30 T CA -0.363 61.770 62.100 0.055 0.000 1.010 30 T CB 1.651 70.521 68.868 0.004 0.000 1.022 30 T HN 1.208 nan 8.240 nan 0.000 0.466 31 G N 0.748 109.539 108.800 -0.015 0.000 2.677 31 G HA2 0.588 4.547 3.960 -0.002 0.000 0.291 31 G HA3 0.588 4.547 3.960 -0.002 0.000 0.291 31 G C -0.693 174.169 174.900 -0.063 0.000 1.435 31 G CA -0.598 44.457 45.100 -0.074 0.000 0.826 31 G HN 0.806 nan 8.290 nan 0.000 0.491 32 T N -1.965 112.557 114.554 -0.053 0.000 2.902 32 T HA 0.659 5.008 4.350 -0.002 0.000 0.283 32 T C -1.319 173.393 174.700 0.020 0.000 1.009 32 T CA -0.651 61.449 62.100 -0.000 0.000 1.051 32 T CB 1.789 70.663 68.868 0.009 0.000 0.999 32 T HN 0.605 nan 8.240 nan 0.000 0.474 33 Y N 2.626 122.911 120.300 -0.025 0.000 2.326 33 Y HA 0.594 5.143 4.550 -0.002 0.000 0.331 33 Y C -1.201 174.786 175.900 0.145 0.000 0.962 33 Y CA -1.791 56.330 58.100 0.034 0.000 1.167 33 Y CB 0.880 39.343 38.460 0.006 0.000 1.148 33 Y HN 0.675 nan 8.280 nan 0.000 0.463 34 I N 5.156 125.806 120.570 0.132 0.000 2.306 34 I HA 0.200 4.369 4.170 -0.002 0.000 0.288 34 I C 0.414 176.698 176.117 0.277 0.000 1.036 34 I CA -0.240 61.191 61.300 0.218 0.000 1.221 34 I CB 1.300 39.351 38.000 0.085 0.000 1.385 34 I HN 0.535 nan 8.210 nan 0.000 0.472 35 T N 4.376 119.234 114.554 0.507 0.000 2.869 35 T HA 0.477 4.826 4.350 -0.002 0.000 0.295 35 T C 1.099 175.894 174.700 0.158 0.000 0.987 35 T CA -0.052 62.323 62.100 0.458 0.000 1.109 35 T CB 0.949 70.082 68.868 0.441 0.000 0.932 35 T HN 0.710 nan 8.240 nan 0.000 0.518 36 A N 4.419 127.308 122.820 0.116 0.000 2.147 36 A HA 0.477 4.796 4.320 -0.002 0.000 0.211 36 A C 0.708 178.290 177.584 -0.003 0.000 1.160 36 A CA 0.135 52.193 52.037 0.035 0.000 0.781 36 A CB 0.348 19.367 19.000 0.033 0.000 0.842 36 A HN 0.632 nan 8.150 nan 0.000 0.475 37 V N -1.161 118.751 119.914 -0.004 0.000 2.925 37 V HA 0.786 4.905 4.120 -0.002 0.000 0.311 37 V C -0.871 175.171 176.094 -0.087 0.000 1.104 37 V CA 0.146 62.422 62.300 -0.040 0.000 0.954 37 V CB 1.901 33.711 31.823 -0.022 0.000 1.022 37 V HN 0.974 nan 8.190 nan 0.000 0.427 38 A N 3.219 125.976 122.820 -0.104 0.000 2.544 38 A HA 0.464 4.783 4.320 -0.002 0.000 0.291 38 A C 0.130 177.657 177.584 -0.094 0.000 1.055 38 A CA -0.064 51.893 52.037 -0.133 0.000 0.651 38 A CB 0.839 19.755 19.000 -0.140 0.000 1.296 38 A HN 0.690 nan 8.150 nan 0.000 0.431 39 D N 0.558 120.905 120.400 -0.088 0.000 2.149 39 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 39 D C -0.228 176.050 176.300 -0.037 0.000 0.990 39 D CA 1.465 55.430 54.000 -0.057 0.000 0.839 39 D CB 0.106 40.869 40.800 -0.061 0.000 0.948 39 D HN 0.469 nan 8.370 nan 0.000 0.460 40 N N 0.536 119.220 118.700 -0.027 0.000 2.727 40 N HA 0.121 4.861 4.740 -0.002 0.000 0.252 40 N C -2.321 173.139 175.510 -0.082 0.000 1.283 40 N CA -0.887 52.143 53.050 -0.033 0.000 0.782 40 N CB 1.966 40.452 38.487 -0.001 0.000 1.199 40 N HN 0.031 nan 8.380 nan 0.000 0.520 41 P HA 0.002 nan 4.420 nan 0.000 0.251 41 P C 1.255 178.472 177.300 -0.138 0.000 1.251 41 P CA 0.312 63.318 63.100 -0.156 0.000 0.763 41 P CB -0.100 31.532 31.700 -0.113 0.000 1.067 42 G N 0.980 109.718 108.800 -0.102 0.000 2.448 42 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 42 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 42 G C 1.157 175.993 174.900 -0.107 0.000 1.135 42 G CA 0.251 45.302 45.100 -0.082 0.000 0.784 42 G HN 0.291 nan 8.290 nan 0.000 0.543 43 N N 0.064 118.668 118.700 -0.160 0.000 2.200 43 N HA 0.171 4.910 4.740 -0.002 0.000 0.224 43 N C 0.048 175.274 175.510 -0.473 0.000 1.179 43 N CA -0.230 52.717 53.050 -0.171 0.000 0.877 43 N CB 0.983 39.471 38.487 0.002 0.000 1.072 43 N HN 0.242 nan 8.380 nan 0.000 0.519 44 I N 2.002 122.167 120.570 -0.675 0.000 2.587 44 I HA -0.019 4.150 4.170 -0.002 0.000 0.284 44 I C 0.308 176.160 176.117 -0.442 0.000 1.134 44 I CA 0.702 61.397 61.300 -1.008 0.000 1.410 44 I CB 0.140 37.778 38.000 -0.603 0.000 1.392 44 I HN -0.092 nan 8.210 nan 0.000 0.545 45 T N 5.494 119.902 114.554 -0.243 0.000 2.888 45 T HA 0.391 4.740 4.350 -0.002 0.000 0.288 45 T C 0.011 174.864 174.700 0.254 0.000 1.063 45 T CA -0.974 61.169 62.100 0.072 0.000 1.010 45 T CB 1.416 70.359 68.868 0.125 0.000 1.214 45 T HN 0.297 nan 8.240 nan 0.000 0.533 46 L N 2.311 123.651 121.223 0.194 0.000 2.678 46 L HA 0.054 4.393 4.340 -0.002 0.000 0.285 46 L C -0.091 176.930 176.870 0.251 0.000 1.233 46 L CA 0.815 55.779 54.840 0.207 0.000 0.920 46 L CB 0.077 42.209 42.059 0.122 0.000 1.176 46 L HN 0.724 nan 8.230 nan 0.000 0.495 47 S N 5.498 121.362 115.700 0.273 0.000 2.542 47 S HA 0.600 5.069 4.470 -0.002 0.000 0.293 47 S C -2.266 172.373 174.600 0.066 0.000 1.089 47 S CA -0.979 57.329 58.200 0.180 0.000 0.961 47 S CB 2.376 65.707 63.200 0.219 0.000 1.062 47 S HN 0.496 nan 8.310 nan 0.000 0.483 48 P HA 0.492 nan 4.420 nan 0.000 0.307 48 P C -1.016 176.230 177.300 -0.090 0.000 1.306 48 P CA -0.547 62.532 63.100 -0.036 0.000 0.742 48 P CB 0.747 32.423 31.700 -0.040 0.000 1.349 49 L N -1.510 119.667 121.223 -0.077 0.000 3.586 49 L HA 0.361 4.700 4.340 -0.002 0.000 0.267 49 L C -2.149 174.694 176.870 -0.046 0.000 0.980 49 L CA -0.375 54.424 54.840 -0.069 0.000 1.199 49 L CB 0.400 42.383 42.059 -0.125 0.000 1.946 49 L HN 0.212 nan 8.230 nan 0.000 0.595 50 L N 4.537 125.746 121.223 -0.025 0.000 2.386 50 L HA 1.003 5.342 4.340 -0.002 0.000 0.271 50 L C -0.025 176.759 176.870 -0.142 0.000 0.993 50 L CA -0.260 54.523 54.840 -0.095 0.000 0.819 50 L CB 2.079 44.083 42.059 -0.091 0.000 1.294 50 L HN 0.811 nan 8.230 nan 0.000 0.414 51 G N 3.481 111.956 108.800 -0.543 0.000 2.632 51 G HA2 0.539 4.498 3.960 -0.002 0.000 0.292 51 G HA3 0.539 4.498 3.960 -0.002 0.000 0.292 51 G C -1.707 172.378 174.900 -1.359 0.000 1.465 51 G CA -0.566 44.038 45.100 -0.826 0.000 0.824 51 G HN 0.431 nan 8.290 nan 0.000 0.509 52 I N 0.130 120.344 120.570 -0.593 0.000 2.493 52 I HA 0.625 4.795 4.170 -0.002 0.000 0.298 52 I C -0.228 175.923 176.117 0.056 0.000 0.998 52 I CA -0.846 60.276 61.300 -0.298 0.000 1.137 52 I CB 2.250 40.156 38.000 -0.156 0.000 1.310 52 I HN 0.488 nan 8.210 nan 0.000 0.445 53 Q N 5.125 125.028 119.800 0.173 0.000 2.271 53 Q HA 0.305 4.644 4.340 -0.002 0.000 0.268 53 Q C -1.003 175.088 176.000 0.151 0.000 1.021 53 Q CA -0.714 55.252 55.803 0.272 0.000 0.802 53 Q CB 1.655 30.641 28.738 0.413 0.000 1.282 53 Q HN 0.643 nan 8.270 nan 0.000 0.431 58 R N -0.345 120.203 120.500 0.080 0.000 2.493 58 R HA 0.354 4.693 4.340 -0.002 0.000 0.177 58 R C 0.280 176.590 176.300 0.016 0.000 0.861 58 R CA 0.624 56.742 56.100 0.029 0.000 1.083 58 R CB 0.629 30.922 30.300 -0.013 0.000 1.328 58 R HN 0.047 nan 8.270 nan 0.000 0.615 59 A N 0.752 123.576 122.820 0.007 0.000 2.388 59 A HA 0.152 4.471 4.320 -0.002 0.000 0.257 59 A C 0.970 178.574 177.584 0.033 0.000 1.095 59 A CA 0.214 52.257 52.037 0.009 0.000 0.791 59 A CB 0.835 19.829 19.000 -0.009 0.000 1.029 59 A HN 0.476 nan 8.150 nan 0.000 0.489 60 S N 1.242 116.961 115.700 0.031 0.000 2.481 60 S HA -0.049 4.420 4.470 -0.002 0.000 0.231 60 S C 0.664 175.285 174.600 0.036 0.000 0.996 60 S CA 1.044 59.269 58.200 0.041 0.000 0.942 60 S CB -0.099 63.127 63.200 0.044 0.000 0.768 60 S HN 0.722 nan 8.310 nan 0.000 0.520 61 Q N 2.408 122.213 119.800 0.007 0.000 2.851 61 Q HA 0.366 4.705 4.340 -0.002 0.000 0.331 61 Q C -2.761 173.169 176.000 -0.117 0.000 0.979 61 Q CA -2.154 53.605 55.803 -0.075 0.000 0.955 61 Q CB 1.572 30.258 28.738 -0.087 0.000 1.298 61 Q HN 0.462 nan 8.270 nan 0.000 0.432 62 P HA 0.042 nan 4.420 nan 0.000 0.275 62 P C 0.019 177.350 177.300 0.052 0.000 1.227 62 P CA -0.034 63.114 63.100 0.081 0.000 0.781 62 P CB 1.341 33.148 31.700 0.178 0.000 0.906 63 T N 2.867 117.465 114.554 0.074 0.000 2.748 63 T HA 0.441 4.790 4.350 -0.002 0.000 0.304 63 T C 0.155 174.866 174.700 0.019 0.000 1.041 63 T CA 0.711 62.771 62.100 -0.066 0.000 1.033 63 T CB -0.262 68.619 68.868 0.022 0.000 0.995 63 T HN 0.534 nan 8.240 nan 0.000 0.536 64 F N -2.596 117.348 119.950 -0.011 0.000 3.122 64 F HA 0.714 5.240 4.527 -0.001 0.000 0.325 64 F C -0.569 175.254 175.800 0.039 0.000 1.162 64 F CA -1.256 56.753 58.000 0.014 0.000 0.876 64 F CB 0.933 39.999 39.000 0.111 0.000 1.429 64 F HN 0.838 nan 8.300 nan 0.000 0.484 65 G N 0.236 109.400 108.800 0.606 0.000 2.691 65 G HA2 0.650 4.609 3.960 -0.002 0.000 0.298 65 G HA3 0.650 4.609 3.960 -0.002 0.000 0.298 65 G C -2.195 172.939 174.900 0.390 0.000 1.471 65 G CA -0.420 44.893 45.100 0.356 0.000 0.912 65 G HN 1.422 nan 8.290 nan 0.000 0.553 66 F N -0.995 119.123 119.950 0.281 0.000 2.692 66 F HA 0.913 5.439 4.527 -0.001 0.000 0.320 66 F C -0.563 175.310 175.800 0.122 0.000 1.123 66 F CA -1.407 56.675 58.000 0.136 0.000 0.961 66 F CB 1.529 40.649 39.000 0.200 0.000 1.383 66 F HN 0.421 nan 8.300 nan 0.000 0.483 67 T N 1.722 116.481 114.554 0.342 0.000 2.812 67 T HA 0.596 4.946 4.350 -0.002 0.000 0.282 67 T C -1.100 173.655 174.700 0.092 0.000 0.990 67 T CA -0.561 61.626 62.100 0.145 0.000 0.960 67 T CB 1.599 70.479 68.868 0.020 0.000 0.948 67 T HN 0.587 nan 8.240 nan 0.000 0.438 68 V N 4.456 124.324 119.914 -0.077 0.000 2.439 68 V HA 0.452 4.571 4.120 -0.002 0.000 0.282 68 V C 0.225 175.866 176.094 -0.756 0.000 1.039 68 V CA -0.892 61.116 62.300 -0.487 0.000 0.913 68 V CB 1.431 32.706 31.823 -0.914 0.000 0.983 68 V HN 0.789 nan 8.190 nan 0.000 0.460 69 N N 4.852 123.184 118.700 -0.613 0.000 2.564 69 N HA 0.229 4.968 4.740 -0.002 0.000 0.248 69 N C -0.831 174.432 175.510 -0.413 0.000 0.986 69 N CA -0.549 52.215 53.050 -0.477 0.000 0.921 69 N CB 0.869 39.225 38.487 -0.218 0.000 1.136 69 N HN 0.640 nan 8.380 nan 0.000 0.509 70 W N 3.995 125.171 121.300 -0.207 0.000 2.397 70 W HA 0.148 4.807 4.660 -0.002 0.000 0.327 70 W C 1.445 177.765 176.519 -0.331 0.000 1.421 70 W CA -0.884 56.214 57.345 -0.411 0.000 1.288 70 W CB 0.693 29.721 29.460 -0.719 0.000 1.312 70 W HN 0.219 nan 8.180 nan 0.000 0.559 71 K N 2.783 123.223 120.400 0.067 0.000 2.393 71 K HA 0.034 4.353 4.320 -0.002 0.000 0.193 71 K C 0.935 177.621 176.600 0.143 0.000 1.026 71 K CA 0.365 56.714 56.287 0.104 0.000 1.064 71 K CB -0.245 32.350 32.500 0.158 0.000 0.833 71 K HN 0.623 nan 8.250 nan 0.000 0.521 72 F N -0.948 119.087 119.950 0.142 0.000 2.653 72 F HA 0.335 4.861 4.527 -0.002 0.000 0.304 72 F C 0.609 176.438 175.800 0.048 0.000 1.092 72 F CA -0.748 57.297 58.000 0.074 0.000 1.279 72 F CB 0.012 39.041 39.000 0.047 0.000 1.044 72 F HN -0.128 nan 8.300 nan 0.000 0.564 73 S N -0.905 114.659 115.700 -0.227 0.000 2.800 73 S HA 0.336 4.805 4.470 -0.002 0.000 0.293 73 S C 0.194 174.746 174.600 -0.080 0.000 1.209 73 S CA -0.639 57.482 58.200 -0.131 0.000 0.884 73 S CB 0.880 63.951 63.200 -0.214 0.000 1.244 73 S HN 0.072 nan 8.310 nan 0.000 0.540 74 E N 1.074 121.243 120.200 -0.053 0.000 2.474 74 E HA 0.195 4.545 4.350 -0.002 0.000 0.194 74 E C 0.428 177.035 176.600 0.011 0.000 1.041 74 E CA 0.376 56.765 56.400 -0.019 0.000 0.874 74 E CB 0.437 30.127 29.700 -0.018 0.000 0.914 74 E HN 0.643 nan 8.360 nan 0.000 0.498 75 S N 0.397 116.119 115.700 0.037 0.000 2.652 75 S HA 0.469 4.938 4.470 -0.002 0.000 0.270 75 S C 0.281 175.069 174.600 0.313 0.000 1.243 75 S CA -0.620 57.657 58.200 0.129 0.000 0.999 75 S CB 1.795 65.025 63.200 0.051 0.000 0.973 75 S HN -0.168 nan 8.310 nan 0.000 0.544 76 T N 1.579 116.248 114.554 0.193 0.000 2.856 76 T HA 0.590 4.939 4.350 -0.002 0.000 0.283 76 T C -0.610 174.191 174.700 0.169 0.000 1.008 76 T CA -0.490 61.645 62.100 0.059 0.000 0.997 76 T CB 1.602 70.452 68.868 -0.029 0.000 0.992 76 T HN 0.643 nan 8.240 nan 0.000 0.454 77 T N 2.699 117.289 114.554 0.060 0.000 2.792 77 T HA 0.613 4.962 4.350 -0.002 0.000 0.280 77 T C -0.058 174.684 174.700 0.069 0.000 0.990 77 T CA -0.644 61.536 62.100 0.133 0.000 0.960 77 T CB 0.985 70.054 68.868 0.336 0.000 0.939 77 T HN 0.582 nan 8.240 nan 0.000 0.439 78 V N 1.009 120.956 119.914 0.055 0.000 2.667 78 V HA 0.880 4.999 4.120 -0.002 0.000 0.308 78 V C -1.318 174.782 176.094 0.010 0.000 1.048 78 V CA -0.995 61.354 62.300 0.082 0.000 0.928 78 V CB 1.210 33.051 31.823 0.030 0.000 1.004 78 V HN 0.648 nan 8.190 nan 0.000 0.444 79 F N 1.659 121.415 119.950 -0.323 0.000 2.520 79 F HA 0.840 5.366 4.527 -0.001 0.000 0.322 79 F C 0.644 176.279 175.800 -0.275 0.000 1.103 79 F CA -0.405 57.394 58.000 -0.335 0.000 0.926 79 F CB 2.340 40.884 39.000 -0.760 0.000 1.154 79 F HN 0.865 nan 8.300 nan 0.000 0.453 80 T N -0.808 113.767 114.554 0.034 0.000 2.926 80 T HA 1.007 5.356 4.350 -0.002 0.000 0.289 80 T C -0.135 174.448 174.700 -0.196 0.000 1.054 80 T CA -0.717 61.340 62.100 -0.071 0.000 1.015 80 T CB 2.110 70.920 68.868 -0.097 0.000 1.167 80 T HN 1.096 nan 8.240 nan 0.000 0.526 81 G N -0.516 107.922 108.800 -0.603 0.000 2.333 81 G HA2 0.470 4.429 3.960 -0.002 0.000 0.288 81 G HA3 0.470 4.429 3.960 -0.002 0.000 0.288 81 G C -2.289 172.008 174.900 -1.005 0.000 1.286 81 G CA -0.775 43.958 45.100 -0.611 0.000 0.865 81 G HN 0.846 nan 8.290 nan 0.000 0.506 82 Q N -1.345 118.093 119.800 -0.604 0.000 2.379 82 Q HA 0.526 4.865 4.340 -0.002 0.000 0.278 82 Q C -1.276 174.548 176.000 -0.293 0.000 1.068 82 Q CA -0.717 54.776 55.803 -0.517 0.000 0.816 82 Q CB 2.855 31.263 28.738 -0.550 0.000 1.387 82 Q HN 0.891 nan 8.270 nan 0.000 0.413 83 c N 3.607 122.078 118.600 -0.215 0.000 2.330 83 c HA 0.753 5.322 4.570 -0.002 0.000 0.344 83 c C -1.042 172.850 174.090 -0.330 0.000 1.273 83 c CA -0.291 55.996 56.329 -0.069 0.000 1.879 83 c CB -0.814 41.749 42.510 0.090 0.000 2.376 83 c HN 0.678 nan 8.230 nan 0.000 0.534 84 F N 5.562 125.597 119.950 0.143 0.000 2.598 84 F HA 0.684 5.210 4.527 -0.001 0.000 0.327 84 F C 0.462 176.335 175.800 0.121 0.000 1.057 84 F CA -1.013 57.056 58.000 0.114 0.000 0.957 84 F CB 0.829 39.884 39.000 0.092 0.000 1.278 84 F HN 0.289 nan 8.300 nan 0.000 0.484 90 K N 1.589 122.037 120.400 0.081 0.000 2.185 90 K HA 0.507 4.826 4.320 -0.002 0.000 0.271 90 K C -0.553 176.139 176.600 0.153 0.000 1.013 90 K CA -0.064 56.284 56.287 0.101 0.000 0.943 90 K CB 0.961 33.517 32.500 0.094 0.000 0.998 90 K HN 0.329 nan 8.250 nan 0.000 0.468 91 E N 1.768 122.081 120.200 0.188 0.000 2.259 91 E HA 0.223 4.572 4.350 -0.002 0.000 0.281 91 E C -1.329 175.490 176.600 0.364 0.000 1.027 91 E CA -0.600 55.968 56.400 0.281 0.000 0.838 91 E CB 1.865 31.768 29.700 0.338 0.000 1.066 91 E HN 0.320 nan 8.360 nan 0.000 0.401 92 V N 5.176 125.301 119.914 0.351 0.000 2.623 92 V HA 0.361 4.480 4.120 -0.002 0.000 0.304 92 V C -1.381 174.912 176.094 0.332 0.000 1.054 92 V CA -0.731 61.778 62.300 0.349 0.000 0.882 92 V CB 1.061 33.060 31.823 0.293 0.000 1.002 92 V HN 0.572 nan 8.190 nan 0.000 0.424 93 L N 7.348 128.738 121.223 0.278 0.000 2.261 93 L HA 0.558 4.897 4.340 -0.002 0.000 0.289 93 L C 0.067 177.174 176.870 0.395 0.000 1.059 93 L CA -0.613 54.397 54.840 0.283 0.000 0.816 93 L CB 0.956 43.087 42.059 0.119 0.000 1.191 93 L HN 0.511 nan 8.230 nan 0.000 0.431 94 K N 3.501 124.123 120.400 0.369 0.000 2.284 94 K HA 0.356 4.675 4.320 -0.002 0.000 0.287 94 K C 0.233 177.002 176.600 0.281 0.000 1.081 94 K CA -0.178 56.310 56.287 0.336 0.000 0.910 94 K CB 1.324 34.027 32.500 0.338 0.000 1.088 94 K HN 0.677 nan 8.250 nan 0.000 0.478 95 T N -0.152 114.623 114.554 0.367 0.000 2.907 95 T HA 0.771 5.120 4.350 -0.002 0.000 0.290 95 T C 0.091 174.954 174.700 0.272 0.000 1.066 95 T CA -0.960 61.349 62.100 0.350 0.000 1.012 95 T CB 1.636 70.897 68.868 0.654 0.000 1.184 95 T HN 0.374 nan 8.240 nan 0.000 0.522 96 M N 1.319 121.015 119.600 0.159 0.000 2.575 96 M HA 0.576 5.055 4.480 -0.002 0.000 0.284 96 M C -1.602 174.648 176.300 -0.083 0.000 1.253 96 M CA -0.735 54.546 55.300 -0.031 0.000 0.861 96 M CB 2.915 35.463 32.600 -0.087 0.000 1.733 96 M HN 0.897 nan 8.290 nan 0.000 0.462 97 W N 1.390 122.551 121.300 -0.231 0.000 3.029 97 W HA 0.788 5.448 4.660 -0.001 0.000 0.339 97 W C -2.643 173.725 176.519 -0.252 0.000 1.198 97 W CA -0.967 56.119 57.345 -0.431 0.000 1.148 97 W CB 0.895 29.772 29.460 -0.972 0.000 1.451 97 W HN 0.524 nan 8.180 nan 0.000 0.564 98 L N 3.113 124.444 121.223 0.180 0.000 2.356 98 L HA 0.443 4.782 4.340 -0.002 0.000 0.277 98 L C -0.839 176.197 176.870 0.276 0.000 0.996 98 L CA -1.019 53.948 54.840 0.212 0.000 0.822 98 L CB 1.866 43.966 42.059 0.068 0.000 1.256 98 L HN 0.274 nan 8.230 nan 0.000 0.413 99 L N 4.240 125.680 121.223 0.362 0.000 2.276 99 L HA 0.500 4.839 4.340 -0.002 0.000 0.286 99 L C -0.219 176.736 176.870 0.141 0.000 1.024 99 L CA -0.278 54.687 54.840 0.209 0.000 0.826 99 L CB 1.045 43.184 42.059 0.132 0.000 1.211 99 L HN 0.542 nan 8.230 nan 0.000 0.422 100 R N 3.474 124.039 120.500 0.108 0.000 2.229 100 R HA 0.602 4.941 4.340 -0.002 0.000 0.332 100 R C -0.631 175.693 176.300 0.040 0.000 0.989 100 R CA -0.055 56.081 56.100 0.059 0.000 0.842 100 R CB 0.923 31.251 30.300 0.046 0.000 1.119 100 R HN 0.740 nan 8.270 nan 0.000 0.456 101 S N 1.862 117.564 115.700 0.003 0.000 2.645 101 S HA 0.337 4.806 4.470 -0.002 0.000 0.266 101 S C -0.575 174.008 174.600 -0.028 0.000 1.258 101 S CA -0.595 57.593 58.200 -0.021 0.000 0.990 101 S CB 1.023 64.193 63.200 -0.049 0.000 0.967 101 S HN 0.770 nan 8.310 nan 0.000 0.556 102 S N 0.761 116.441 115.700 -0.032 0.000 2.480 102 S HA 0.618 5.087 4.470 -0.002 0.000 0.286 102 S C -0.202 174.367 174.600 -0.052 0.000 1.180 102 S CA -0.845 57.334 58.200 -0.035 0.000 1.075 102 S CB 0.776 63.962 63.200 -0.024 0.000 0.996 102 S HN 0.707 nan 8.310 nan 0.000 0.487 103 V N 0.634 120.513 119.914 -0.058 0.000 2.815 103 V HA 0.571 4.690 4.120 -0.002 0.000 0.314 103 V C 0.391 176.458 176.094 -0.045 0.000 1.064 103 V CA -1.021 61.237 62.300 -0.071 0.000 0.952 103 V CB 1.534 33.288 31.823 -0.114 0.000 1.020 103 V HN 0.729 nan 8.190 nan 0.000 0.439 104 N N 1.518 120.195 118.700 -0.038 0.000 2.142 104 N HA -0.020 4.719 4.740 -0.002 0.000 0.186 104 N C 0.180 175.682 175.510 -0.014 0.000 1.023 104 N CA 1.696 54.733 53.050 -0.021 0.000 0.852 104 N CB -0.194 38.284 38.487 -0.016 0.000 0.998 104 N HN 0.990 nan 8.380 nan 0.000 0.424 105 D N -0.862 119.531 120.400 -0.013 0.000 2.248 105 D HA 0.210 4.849 4.640 -0.002 0.000 0.246 105 D C 1.116 177.419 176.300 0.004 0.000 1.027 105 D CA -0.558 53.443 54.000 0.002 0.000 0.853 105 D CB 1.804 42.613 40.800 0.015 0.000 1.243 105 D HN -0.014 nan 8.370 nan 0.000 0.462 106 I N 2.483 123.062 120.570 0.015 0.000 2.208 106 I HA -0.065 4.104 4.170 -0.002 0.000 0.245 106 I C 1.783 177.933 176.117 0.054 0.000 1.097 106 I CA 1.895 63.210 61.300 0.025 0.000 1.363 106 I CB -0.209 37.807 38.000 0.026 0.000 1.051 106 I HN 0.560 nan 8.210 nan 0.000 0.413 107 G N -0.176 108.664 108.800 0.068 0.000 2.501 107 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.220 107 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.220 107 G C 1.169 176.179 174.900 0.182 0.000 1.114 107 G CA 1.010 46.181 45.100 0.119 0.000 0.757 107 G HN 0.422 nan 8.290 nan 0.000 0.559 108 D N -0.327 120.116 120.400 0.072 0.000 2.350 108 D HA 0.028 4.667 4.640 -0.002 0.000 0.213 108 D C 1.833 177.987 176.300 -0.242 0.000 1.031 108 D CA 0.110 54.070 54.000 -0.066 0.000 0.861 108 D CB 0.046 40.786 40.800 -0.100 0.000 0.926 108 D HN 0.212 nan 8.370 nan 0.000 0.520 109 D N 0.745 121.107 120.400 -0.064 0.000 2.170 109 D HA -0.215 4.424 4.640 -0.002 0.000 0.193 109 D C 2.019 178.270 176.300 -0.082 0.000 1.004 109 D CA 1.344 55.310 54.000 -0.056 0.000 0.860 109 D CB -0.229 40.592 40.800 0.035 0.000 0.931 109 D HN 0.397 nan 8.370 nan 0.000 0.448 110 W N 1.621 122.925 121.300 0.006 0.000 2.336 110 W HA -0.210 4.449 4.660 -0.001 0.000 0.277 110 W C 0.887 177.411 176.519 0.007 0.000 1.211 110 W CA 1.265 58.613 57.345 0.005 0.000 1.187 110 W CB -0.877 28.585 29.460 0.003 0.000 1.132 110 W HN 0.251 nan 8.180 nan 0.000 0.562 111 K N 0.023 119.998 120.400 -0.707 0.000 2.399 111 K HA 0.548 4.867 4.320 -0.002 0.000 0.204 111 K C 1.646 178.052 176.600 -0.323 0.000 1.023 111 K CA 0.540 56.433 56.287 -0.657 0.000 1.127 111 K CB 0.155 31.882 32.500 -1.289 0.000 0.856 111 K HN -0.032 nan 8.250 nan 0.000 0.514 112 A N 1.287 123.981 122.820 -0.209 0.000 2.021 112 A HA 0.070 4.389 4.320 -0.002 0.000 0.216 112 A C 0.714 178.269 177.584 -0.048 0.000 1.163 112 A CA 0.612 52.575 52.037 -0.123 0.000 0.676 112 A CB -0.033 18.912 19.000 -0.092 0.000 0.818 112 A HN 0.276 nan 8.150 nan 0.000 0.453 113 T N 0.982 115.525 114.554 -0.018 0.000 2.771 113 T HA 0.552 4.901 4.350 -0.002 0.000 0.281 113 T C -0.096 174.631 174.700 0.045 0.000 0.982 113 T CA -0.406 61.709 62.100 0.026 0.000 0.978 113 T CB 1.471 70.357 68.868 0.030 0.000 0.930 113 T HN 0.346 nan 8.240 nan 0.000 0.447 114 R N 1.122 121.679 120.500 0.094 0.000 2.782 114 R HA 0.861 5.200 4.340 -0.002 0.000 0.258 114 R C -0.940 175.424 176.300 0.107 0.000 1.055 114 R CA -0.886 55.287 56.100 0.121 0.000 1.065 114 R CB 1.659 32.079 30.300 0.200 0.000 1.172 114 R HN 0.411 nan 8.270 nan 0.000 0.510 115 V N -0.140 119.712 119.914 -0.103 0.000 3.049 115 V HA 0.903 5.022 4.120 -0.002 0.000 0.309 115 V C -0.971 174.489 176.094 -1.056 0.000 1.148 115 V CA -0.107 61.897 62.300 -0.493 0.000 0.990 115 V CB 2.087 33.740 31.823 -0.283 0.000 1.039 115 V HN 0.918 nan 8.190 nan 0.000 0.430 116 G N 3.131 110.821 108.800 -1.850 0.000 2.495 116 G HA2 0.582 4.541 3.960 -0.002 0.000 0.294 116 G HA3 0.582 4.541 3.960 -0.002 0.000 0.294 116 G C -1.833 172.297 174.900 -1.284 0.000 1.397 116 G CA -0.075 44.048 45.100 -1.628 0.000 0.790 116 G HN 1.529 nan 8.290 nan 0.000 0.486 117 Y N -0.947 119.038 120.300 -0.525 0.000 2.650 117 Y HA 0.863 5.412 4.550 -0.001 0.000 0.331 117 Y C -0.298 175.753 175.900 0.253 0.000 1.082 117 Y CA -1.320 56.689 58.100 -0.151 0.000 1.171 117 Y CB 1.760 40.183 38.460 -0.062 0.000 1.326 117 Y HN 0.643 nan 8.280 nan 0.000 0.513 118 N N -0.096 118.782 118.700 0.295 0.000 2.745 118 N HA 0.561 5.300 4.740 -0.002 0.000 0.256 118 N C -2.296 173.395 175.510 0.302 0.000 1.268 118 N CA -0.648 52.522 53.050 0.201 0.000 0.887 118 N CB 2.351 41.035 38.487 0.330 0.000 1.575 118 N HN 0.598 nan 8.380 nan 0.000 0.496 119 I N 1.938 122.579 120.570 0.118 0.000 2.447 119 I HA 0.417 4.586 4.170 -0.002 0.000 0.287 119 I C -1.299 174.841 176.117 0.038 0.000 1.023 119 I CA -0.213 61.203 61.300 0.194 0.000 1.083 119 I CB 1.082 39.214 38.000 0.219 0.000 1.245 119 I HN 0.347 nan 8.210 nan 0.000 0.434 120 F N 3.793 123.866 119.950 0.206 0.000 2.450 120 F HA 0.714 5.240 4.527 -0.002 0.000 0.332 120 F C 0.631 176.600 175.800 0.282 0.000 1.093 120 F CA -0.388 57.726 58.000 0.190 0.000 1.003 120 F CB 2.158 41.172 39.000 0.023 0.000 1.151 120 F HN 0.412 nan 8.300 nan 0.000 0.474 121 T N -0.197 114.688 114.554 0.551 0.000 2.901 121 T HA 0.578 4.927 4.350 -0.002 0.000 0.293 121 T C -0.231 174.798 174.700 0.548 0.000 1.084 121 T CA -1.309 61.124 62.100 0.555 0.000 1.008 121 T CB 1.517 70.561 68.868 0.294 0.000 1.170 121 T HN 0.476 nan 8.240 nan 0.000 0.509 122 R N 0.245 120.874 120.500 0.215 0.000 2.784 122 R HA 0.340 4.679 4.340 -0.002 0.000 0.266 122 R C -0.120 176.139 176.300 -0.069 0.000 1.044 122 R CA -0.698 55.256 56.100 -0.242 0.000 1.151 122 R CB 0.128 30.139 30.300 -0.482 0.000 1.037 122 R HN 0.351 nan 8.270 nan 0.000 0.478 123 L N 0.000 121.143 121.223 -0.134 0.000 2.949 123 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 123 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 123 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502