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 1ue1_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRIYDX XXXXWKDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSFETRE GEKRTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.899 174.900 -0.001 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 4 D N 1.384 121.783 120.400 -0.001 0.000 2.358 4 D HA 0.471 5.111 4.640 -0.000 0.000 0.244 4 D C -0.298 176.004 176.300 0.003 0.000 1.163 4 D CA 0.695 54.695 54.000 0.000 0.000 0.945 4 D CB 1.249 42.049 40.800 0.000 0.000 1.152 4 D HN 0.041 nan 8.370 nan 0.000 0.451 5 T N 0.708 115.265 114.554 0.004 0.000 2.743 5 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 5 T C 0.310 175.015 174.700 0.008 0.000 0.972 5 T CA -0.639 61.464 62.100 0.006 0.000 0.967 5 T CB 0.826 69.698 68.868 0.006 0.000 0.926 5 T HN 0.365 nan 8.240 nan 0.000 0.459 6 T N 1.259 115.818 114.554 0.008 0.000 2.950 6 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 6 T C -0.211 174.496 174.700 0.011 0.000 1.035 6 T CA -0.932 61.175 62.100 0.011 0.000 1.028 6 T CB 0.976 69.851 68.868 0.010 0.000 1.109 6 T HN 0.672 nan 8.240 nan 0.000 0.514 7 I N -2.429 118.150 120.570 0.014 0.000 3.181 7 I HA 0.744 4.914 4.170 -0.000 0.000 0.311 7 I C -1.303 174.824 176.117 0.016 0.000 1.287 7 I CA -1.080 60.228 61.300 0.014 0.000 0.958 7 I CB 2.339 40.348 38.000 0.015 0.000 1.294 7 I HN 0.582 nan 8.210 nan 0.000 0.467 8 T N 3.942 118.504 114.554 0.013 0.000 2.840 8 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 8 T C -0.908 173.797 174.700 0.009 0.000 0.991 8 T CA -0.268 61.839 62.100 0.012 0.000 0.964 8 T CB 1.242 70.112 68.868 0.005 0.000 0.954 8 T HN 0.600 nan 8.240 nan 0.000 0.438 9 I N 3.683 124.261 120.570 0.014 0.000 2.466 9 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 9 I C -1.245 174.872 176.117 -0.000 0.000 1.026 9 I CA -0.847 60.457 61.300 0.007 0.000 1.078 9 I CB 1.157 39.166 38.000 0.015 0.000 1.249 9 I HN 0.309 nan 8.210 nan 0.000 0.429 10 V N 7.350 127.255 119.914 -0.015 0.000 2.398 10 V HA 0.946 5.066 4.120 -0.000 0.000 0.286 10 V C 0.409 176.483 176.094 -0.033 0.000 1.026 10 V CA 0.083 62.369 62.300 -0.024 0.000 0.868 10 V CB 0.937 32.743 31.823 -0.029 0.000 0.982 10 V HN 0.999 nan 8.190 nan 0.000 0.443 11 G N 4.259 113.037 108.800 -0.038 0.000 2.430 11 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 11 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 11 G C -1.827 173.041 174.900 -0.053 0.000 1.330 11 G CA -0.958 44.107 45.100 -0.057 0.000 0.813 11 G HN 0.619 nan 8.290 nan 0.000 0.487 12 N N -0.529 118.132 118.700 -0.065 0.000 2.370 12 N HA 0.611 5.351 4.740 -0.000 0.000 0.303 12 N C -0.181 175.301 175.510 -0.047 0.000 1.103 12 N CA -0.780 52.239 53.050 -0.051 0.000 0.848 12 N CB 2.104 40.572 38.487 -0.033 0.000 1.235 12 N HN 0.460 nan 8.380 nan 0.000 0.496 13 L N 0.871 122.062 121.223 -0.054 0.000 2.453 13 L HA 0.117 4.456 4.340 -0.000 0.000 0.272 13 L C 1.483 178.367 176.870 0.022 0.000 1.182 13 L CA -0.119 54.706 54.840 -0.025 0.000 0.858 13 L CB 0.271 42.272 42.059 -0.097 0.000 1.120 13 L HN 0.835 nan 8.230 nan 0.000 0.474 14 T N -0.995 113.608 114.554 0.083 0.000 3.113 14 T HA 0.370 4.720 4.350 -0.000 0.000 0.256 14 T C 0.459 175.208 174.700 0.081 0.000 1.131 14 T CA 0.378 62.545 62.100 0.113 0.000 1.074 14 T CB 0.162 69.155 68.868 0.208 0.000 0.944 14 T HN 0.719 nan 8.240 nan 0.000 0.516 15 A N 0.617 123.476 122.820 0.064 0.000 2.583 15 A HA 0.500 4.820 4.320 -0.000 0.000 0.292 15 A C -1.610 175.995 177.584 0.035 0.000 1.045 15 A CA -1.069 50.996 52.037 0.047 0.000 0.672 15 A CB 0.392 19.424 19.000 0.054 0.000 1.283 15 A HN 0.171 nan 8.150 nan 0.000 0.419 16 D N 1.279 121.691 120.400 0.020 0.000 2.478 16 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 16 D C -2.308 174.013 176.300 0.035 0.000 1.154 16 D CA 0.341 54.347 54.000 0.010 0.000 0.874 16 D CB 0.023 40.828 40.800 0.008 0.000 1.198 16 D HN 0.171 nan 8.370 nan 0.000 0.455 17 P HA 0.080 nan 4.420 nan 0.000 0.271 17 P C -0.391 176.942 177.300 0.056 0.000 1.233 17 P CA 0.069 63.229 63.100 0.100 0.000 0.764 17 P CB 0.439 32.189 31.700 0.085 0.000 0.825 18 E N 2.314 122.541 120.200 0.045 0.000 2.159 18 E HA 0.085 4.434 4.350 -0.000 0.000 0.272 18 E C -0.425 176.146 176.600 -0.049 0.000 1.138 18 E CA -0.351 56.046 56.400 -0.004 0.000 0.915 18 E CB 0.170 29.856 29.700 -0.023 0.000 1.028 18 E HN 0.251 nan 8.360 nan 0.000 0.423 19 L N 5.206 126.402 121.223 -0.045 0.000 2.272 19 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 19 L C -0.803 176.001 176.870 -0.110 0.000 1.045 19 L CA -0.267 54.503 54.840 -0.118 0.000 0.842 19 L CB 0.214 42.225 42.059 -0.080 0.000 1.224 19 L HN 0.258 nan 8.230 nan 0.000 0.430 20 R N 3.417 123.800 120.500 -0.195 0.000 2.828 20 R HA 0.723 5.062 4.340 -0.000 0.000 0.264 20 R C -1.244 174.915 176.300 -0.234 0.000 1.022 20 R CA -0.424 55.630 56.100 -0.076 0.000 1.021 20 R CB 1.274 31.542 30.300 -0.054 0.000 1.163 20 R HN 0.391 nan 8.270 nan 0.000 0.494 21 F N -0.937 118.997 119.950 -0.028 0.000 2.556 21 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 21 F C 0.739 176.551 175.800 0.021 0.000 1.059 21 F CA -0.610 57.391 58.000 0.000 0.000 0.953 21 F CB 1.846 40.855 39.000 0.015 0.000 1.227 21 F HN 0.476 nan 8.300 nan 0.000 0.478 22 T N -1.104 113.595 114.554 0.241 0.000 2.927 22 T HA 0.323 4.673 4.350 -0.000 0.000 0.281 22 T C -1.747 173.055 174.700 0.171 0.000 0.998 22 T CA -1.810 60.403 62.100 0.188 0.000 1.019 22 T CB 1.586 70.588 68.868 0.223 0.000 1.061 22 T HN 0.385 nan 8.240 nan 0.000 0.518 23 P HA -0.192 nan 4.420 nan 0.000 0.216 23 P C 1.661 179.013 177.300 0.086 0.000 1.153 23 P CA 1.624 64.776 63.100 0.087 0.000 0.858 23 P CB -0.257 31.483 31.700 0.066 0.000 0.789 24 S N -1.723 114.035 115.700 0.096 0.000 2.500 24 S HA 0.101 4.571 4.470 -0.000 0.000 0.239 24 S C 1.844 176.508 174.600 0.107 0.000 0.989 24 S CA 1.124 59.375 58.200 0.086 0.000 0.951 24 S CB -1.173 62.074 63.200 0.078 0.000 0.759 24 S HN 0.424 nan 8.310 nan 0.000 0.523 25 G N 0.961 109.854 108.800 0.154 0.000 2.284 25 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 25 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 25 G C 0.329 175.428 174.900 0.331 0.000 1.009 25 G CA -0.138 45.081 45.100 0.199 0.000 0.625 25 G HN 1.312 nan 8.290 nan 0.000 0.501 26 A N 0.734 123.705 122.820 0.251 0.000 2.531 26 A HA 0.680 4.999 4.320 -0.000 0.000 0.236 26 A C 0.918 178.613 177.584 0.184 0.000 1.062 26 A CA 1.438 53.618 52.037 0.238 0.000 0.760 26 A CB 0.255 19.392 19.000 0.229 0.000 0.995 26 A HN 2.158 nan 8.150 nan 0.000 0.501 27 A N 1.496 124.311 122.820 -0.008 0.000 2.304 27 A HA 0.642 4.961 4.320 -0.000 0.000 0.301 27 A C -0.359 177.019 177.584 -0.343 0.000 1.132 27 A CA -0.401 51.326 52.037 -0.516 0.000 0.819 27 A CB 0.702 19.288 19.000 -0.690 0.000 1.094 27 A HN 1.418 nan 8.150 nan 0.000 0.492 28 V N 0.508 120.082 119.914 -0.567 0.000 2.623 28 V HA 0.693 4.813 4.120 -0.000 0.000 0.304 28 V C 0.120 175.881 176.094 -0.555 0.000 1.054 28 V CA -0.435 61.416 62.300 -0.748 0.000 0.882 28 V CB 1.271 32.402 31.823 -1.152 0.000 1.002 28 V HN 1.276 nan 8.190 nan 0.000 0.424 29 A N 3.766 126.313 122.820 -0.455 0.000 2.303 29 A HA 0.850 5.170 4.320 -0.000 0.000 0.320 29 A C -0.459 176.943 177.584 -0.304 0.000 1.192 29 A CA -0.525 51.368 52.037 -0.240 0.000 0.821 29 A CB 0.621 19.599 19.000 -0.036 0.000 1.188 29 A HN 0.874 nan 8.150 nan 0.000 0.492 30 N N 0.534 119.103 118.700 -0.220 0.000 2.319 30 N HA 0.849 5.588 4.740 -0.000 0.000 0.305 30 N C -1.052 174.405 175.510 -0.088 0.000 1.103 30 N CA -0.204 52.666 53.050 -0.300 0.000 0.815 30 N CB 1.765 40.118 38.487 -0.222 0.000 1.288 30 N HN 0.661 nan 8.380 nan 0.000 0.493 31 F N -2.205 117.711 119.950 -0.057 0.000 2.765 31 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 31 F C -1.232 174.567 175.800 -0.001 0.000 1.136 31 F CA -1.239 56.745 58.000 -0.026 0.000 0.952 31 F CB 0.755 39.738 39.000 -0.029 0.000 1.268 31 F HN 0.265 nan 8.300 nan 0.000 0.441 32 T N 0.390 115.123 114.554 0.298 0.000 2.779 32 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 32 T C -0.929 173.927 174.700 0.259 0.000 0.987 32 T CA -0.790 61.451 62.100 0.235 0.000 0.966 32 T CB 1.349 70.333 68.868 0.193 0.000 0.933 32 T HN 0.708 nan 8.240 nan 0.000 0.442 33 V N 2.840 122.888 119.914 0.224 0.000 2.498 33 V HA 0.648 4.768 4.120 -0.000 0.000 0.279 33 V C 0.580 176.650 176.094 -0.040 0.000 1.048 33 V CA -0.670 61.691 62.300 0.101 0.000 0.967 33 V CB 1.012 32.900 31.823 0.107 0.000 0.988 33 V HN 1.195 nan 8.190 nan 0.000 0.473 34 A N 3.923 126.632 122.820 -0.185 0.000 2.277 34 A HA 0.620 4.940 4.320 -0.000 0.000 0.318 34 A C 0.075 177.417 177.584 -0.403 0.000 1.339 34 A CA -0.309 51.374 52.037 -0.589 0.000 0.875 34 A CB 0.928 19.452 19.000 -0.793 0.000 1.158 34 A HN 0.733 nan 8.150 nan 0.000 0.514 35 S N 2.309 117.808 115.700 -0.336 0.000 2.438 35 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 35 S C -0.172 174.323 174.600 -0.175 0.000 1.141 35 S CA -0.111 57.978 58.200 -0.186 0.000 1.080 35 S CB 0.233 63.370 63.200 -0.105 0.000 0.978 35 S HN 0.651 nan 8.310 nan 0.000 0.479 36 T N 7.020 121.503 114.554 -0.118 0.000 2.840 36 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 36 T C -2.276 172.407 174.700 -0.029 0.000 0.991 36 T CA -0.740 61.316 62.100 -0.074 0.000 0.964 36 T CB 1.490 70.315 68.868 -0.071 0.000 0.954 36 T HN 0.471 nan 8.240 nan 0.000 0.438 37 P HA 0.347 nan 4.420 nan 0.000 0.282 37 P C -0.106 177.199 177.300 0.009 0.000 1.273 37 P CA -0.500 62.600 63.100 -0.001 0.000 0.809 37 P CB 0.513 32.213 31.700 0.001 0.000 1.246 38 R N -1.060 119.447 120.500 0.012 0.000 2.960 38 R HA 0.906 5.246 4.340 -0.000 0.000 0.249 38 R C -0.098 176.209 176.300 0.011 0.000 1.192 38 R CA -0.925 55.184 56.100 0.015 0.000 1.035 38 R CB -0.199 30.114 30.300 0.021 0.000 1.234 38 R HN 0.365 nan 8.270 nan 0.000 0.493 39 I N -3.144 117.432 120.570 0.010 0.000 3.511 39 I HA 0.867 5.037 4.170 -0.000 0.000 0.314 39 I C -1.057 175.065 176.117 0.008 0.000 1.231 39 I CA -0.807 60.498 61.300 0.008 0.000 0.989 39 I CB 0.446 38.450 38.000 0.007 0.000 1.331 39 I HN 0.990 nan 8.210 nan 0.000 0.465 40 Y N -0.922 119.382 120.300 0.006 0.000 2.644 40 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 40 Y C 0.045 175.948 175.900 0.004 0.000 1.119 40 Y CA -0.531 57.572 58.100 0.006 0.000 1.060 40 Y CB 0.206 38.669 38.460 0.006 0.000 1.294 40 Y HN 1.558 nan 8.280 nan 0.000 0.472 48 K N 1.506 121.906 120.400 0.000 0.000 2.370 48 K HA 0.279 4.599 4.320 -0.000 0.000 0.263 48 K C 0.157 176.758 176.600 0.002 0.000 0.983 48 K CA 1.461 57.749 56.287 0.001 0.000 0.867 48 K CB -0.188 32.312 32.500 0.000 0.000 0.967 48 K HN 0.380 nan 8.250 nan 0.000 0.535 49 D N -2.183 118.219 120.400 0.003 0.000 10.628 49 D HA 0.046 4.686 4.640 -0.000 0.000 0.320 49 D C -0.132 176.173 176.300 0.009 0.000 3.082 49 D CA 1.688 55.691 54.000 0.005 0.000 2.740 49 D CB -0.463 40.339 40.800 0.003 0.000 1.188 49 D HN 0.779 nan 8.370 nan 0.000 0.922 50 G N -0.560 108.247 108.800 0.011 0.000 2.393 50 G HA2 0.812 4.772 3.960 -0.000 0.000 0.264 50 G HA3 0.812 4.772 3.960 -0.000 0.000 0.264 50 G C 0.463 175.374 174.900 0.019 0.000 1.221 50 G CA 1.030 46.139 45.100 0.016 0.000 0.912 50 G HN 1.294 nan 8.290 nan 0.000 0.483 51 E N -1.515 118.698 120.200 0.022 0.000 3.484 51 E HA 0.262 4.611 4.350 -0.000 0.000 0.416 51 E C 1.587 178.210 176.600 0.039 0.000 1.593 51 E CA 3.396 59.811 56.400 0.026 0.000 1.570 51 E CB -1.673 28.035 29.700 0.014 0.000 1.551 51 E HN 3.030 nan 8.360 nan 0.000 0.437 52 A N -2.341 120.491 122.820 0.020 0.000 2.433 52 A HA 0.553 4.872 4.320 -0.000 0.000 0.685 52 A C -0.632 176.973 177.584 0.034 0.000 0.138 52 A CA 0.297 52.340 52.037 0.011 0.000 0.029 52 A CB -1.222 17.847 19.000 0.115 0.000 3.971 52 A HN 2.287 nan 8.150 nan 0.000 0.548 53 L N 2.085 123.265 121.223 -0.071 0.000 2.562 53 L HA 0.846 5.186 4.340 -0.000 0.000 0.266 53 L C -1.566 175.229 176.870 -0.124 0.000 0.949 53 L CA -0.062 54.780 54.840 0.003 0.000 0.879 53 L CB 1.611 43.664 42.059 -0.009 0.000 1.278 53 L HN 0.746 nan 8.230 nan 0.000 0.404 54 F N 5.757 125.720 119.950 0.022 0.000 2.375 54 F HA 0.576 5.103 4.527 -0.000 0.000 0.361 54 F C -0.438 175.377 175.800 0.025 0.000 1.117 54 F CA -0.453 57.563 58.000 0.027 0.000 1.037 54 F CB 1.254 40.267 39.000 0.022 0.000 1.192 54 F HN 0.141 nan 8.300 nan 0.000 0.452 55 L N 4.594 125.906 121.223 0.148 0.000 2.298 55 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 55 L C 0.027 176.948 176.870 0.084 0.000 1.013 55 L CA -0.892 54.010 54.840 0.102 0.000 0.824 55 L CB 1.569 43.666 42.059 0.064 0.000 1.221 55 L HN 0.506 nan 8.230 nan 0.000 0.418 56 R N 1.924 122.455 120.500 0.051 0.000 2.449 56 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 56 R C -0.792 175.453 176.300 -0.092 0.000 1.047 56 R CA -0.132 55.962 56.100 -0.010 0.000 1.018 56 R CB 0.439 30.728 30.300 -0.018 0.000 0.962 56 R HN 0.566 nan 8.270 nan 0.000 0.428 57 C N 2.760 121.909 119.300 -0.252 0.000 2.719 57 C HA 0.577 5.037 4.460 -0.000 0.000 0.327 57 C C -0.618 173.973 174.990 -0.665 0.000 1.238 57 C CA -1.025 57.735 59.018 -0.430 0.000 1.727 57 C CB 1.685 29.116 27.740 -0.515 0.000 2.256 57 C HN 0.958 nan 8.230 nan 0.000 0.489 58 N N 0.833 119.245 118.700 -0.480 0.000 2.455 58 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 58 N C -1.696 173.680 175.510 -0.224 0.000 1.080 58 N CA -0.289 52.495 53.050 -0.443 0.000 0.932 58 N CB 1.909 40.214 38.487 -0.304 0.000 1.610 58 N HN 0.588 nan 8.380 nan 0.000 0.493 59 I N 0.677 121.106 120.570 -0.235 0.000 2.797 59 I HA 0.761 4.931 4.170 -0.000 0.000 0.307 59 I C -1.392 174.675 176.117 -0.083 0.000 1.033 59 I CA -0.453 60.854 61.300 0.012 0.000 1.071 59 I CB 1.527 39.585 38.000 0.097 0.000 1.255 59 I HN 0.673 nan 8.210 nan 0.000 0.445 60 W N 5.018 126.296 121.300 -0.036 0.000 3.205 60 W HA 0.721 5.381 4.660 -0.000 0.000 0.336 60 W C 0.026 176.524 176.519 -0.035 0.000 1.171 60 W CA -0.239 57.077 57.345 -0.050 0.000 1.035 60 W CB 0.376 29.809 29.460 -0.045 0.000 1.500 60 W HN 0.509 nan 8.180 nan 0.000 0.602 61 R N -0.304 120.351 120.500 0.259 0.000 3.860 61 R HA -0.281 4.059 4.340 -0.000 0.000 0.460 61 R C 1.028 177.376 176.300 0.080 0.000 0.241 61 R CA 1.417 57.604 56.100 0.144 0.000 1.452 61 R CB -1.558 28.816 30.300 0.124 0.000 1.021 61 R HN 0.639 nan 8.270 nan 0.000 0.555 62 E N 0.851 121.095 120.200 0.073 0.000 2.153 62 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 62 E C 1.945 178.573 176.600 0.047 0.000 0.988 62 E CA 1.857 58.291 56.400 0.057 0.000 0.811 62 E CB -0.241 29.491 29.700 0.054 0.000 0.746 62 E HN 0.570 nan 8.360 nan 0.000 0.466 63 A N 0.774 123.629 122.820 0.057 0.000 1.972 63 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 63 A C 2.323 179.938 177.584 0.051 0.000 1.169 63 A CA 1.710 53.781 52.037 0.057 0.000 0.635 63 A CB -0.679 18.366 19.000 0.075 0.000 0.810 63 A HN 0.295 nan 8.150 nan 0.000 0.446 64 A N -0.282 122.559 122.820 0.034 0.000 1.930 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 64 A C 1.926 179.490 177.584 -0.034 0.000 1.175 64 A CA 1.558 53.586 52.037 -0.016 0.000 0.627 64 A CB -0.387 18.547 19.000 -0.110 0.000 0.815 64 A HN 0.635 nan 8.150 nan 0.000 0.443 65 E N -0.173 120.011 120.200 -0.026 0.000 2.158 65 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 65 E C 1.575 178.182 176.600 0.012 0.000 0.982 65 E CA 0.716 57.111 56.400 -0.009 0.000 0.823 65 E CB -0.129 29.590 29.700 0.031 0.000 0.766 65 E HN 0.553 nan 8.360 nan 0.000 0.468 66 N N 0.767 119.477 118.700 0.017 0.000 2.142 66 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 66 N C 2.036 177.545 175.510 -0.001 0.000 1.023 66 N CA 0.792 53.849 53.050 0.013 0.000 0.852 66 N CB -0.418 38.079 38.487 0.017 0.000 0.998 66 N HN -0.006 nan 8.380 nan 0.000 0.424 67 V N 2.063 121.980 119.914 0.005 0.000 2.255 67 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 67 V C 2.529 178.603 176.094 -0.034 0.000 1.051 67 V CA 1.961 64.248 62.300 -0.020 0.000 1.018 67 V CB -1.033 30.823 31.823 0.055 0.000 0.641 67 V HN 0.312 nan 8.190 nan 0.000 0.445 68 A N -0.930 121.886 122.820 -0.006 0.000 1.892 68 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 68 A C 2.266 179.846 177.584 -0.007 0.000 1.188 68 A CA 2.148 54.181 52.037 -0.006 0.000 0.631 68 A CB -0.470 18.525 19.000 -0.008 0.000 0.822 68 A HN 0.595 nan 8.150 nan 0.000 0.447 69 E N -0.594 119.605 120.200 -0.001 0.000 2.479 69 E HA 0.059 4.408 4.350 -0.000 0.000 0.193 69 E C 0.702 177.296 176.600 -0.010 0.000 1.049 69 E CA 0.592 56.993 56.400 0.002 0.000 0.870 69 E CB 0.159 29.868 29.700 0.014 0.000 0.944 69 E HN 0.581 nan 8.360 nan 0.000 0.492 70 S N -0.386 115.299 115.700 -0.025 0.000 2.578 70 S HA 0.278 4.748 4.470 -0.000 0.000 0.228 70 S C 0.320 174.887 174.600 -0.055 0.000 1.022 70 S CA -0.281 57.899 58.200 -0.034 0.000 0.967 70 S CB 0.831 64.012 63.200 -0.032 0.000 0.914 70 S HN 0.071 nan 8.310 nan 0.000 0.515 71 L N 1.828 123.006 121.223 -0.074 0.000 2.370 71 L HA 0.674 5.014 4.340 -0.000 0.000 0.266 71 L C 0.131 176.954 176.870 -0.079 0.000 1.002 71 L CA -0.509 54.269 54.840 -0.103 0.000 0.818 71 L CB 2.305 44.248 42.059 -0.192 0.000 1.325 71 L HN 0.137 nan 8.230 nan 0.000 0.418 72 T N -1.696 112.816 114.554 -0.070 0.000 2.693 72 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 72 T C -0.177 174.497 174.700 -0.045 0.000 0.994 72 T CA -0.933 61.141 62.100 -0.044 0.000 1.033 72 T CB 1.605 70.457 68.868 -0.027 0.000 1.342 72 T HN 0.538 nan 8.240 nan 0.000 0.538 73 R N -0.724 119.762 120.500 -0.022 0.000 2.861 73 R HA 0.390 4.729 4.340 -0.000 0.000 0.268 73 R C 1.773 178.063 176.300 -0.017 0.000 1.027 73 R CA 1.656 57.749 56.100 -0.012 0.000 1.163 73 R CB -0.588 29.714 30.300 0.003 0.000 1.060 73 R HN 1.255 nan 8.270 nan 0.000 0.483 74 G N 0.930 109.723 108.800 -0.011 0.000 2.343 74 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.264 74 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.264 74 G C 0.240 175.127 174.900 -0.022 0.000 0.989 74 G CA 0.566 45.659 45.100 -0.012 0.000 0.627 74 G HN 0.959 nan 8.290 nan 0.000 0.549 75 A N 0.422 123.218 122.820 -0.039 0.000 2.566 75 A HA 0.447 4.767 4.320 -0.000 0.000 0.245 75 A C 0.881 178.433 177.584 -0.052 0.000 1.056 75 A CA 0.915 52.922 52.037 -0.050 0.000 0.757 75 A CB 0.061 19.012 19.000 -0.082 0.000 0.979 75 A HN 0.714 nan 8.150 nan 0.000 0.508 76 R N 2.442 122.926 120.500 -0.027 0.000 2.216 76 R HA 0.425 4.765 4.340 -0.000 0.000 0.332 76 R C -0.343 175.928 176.300 -0.048 0.000 1.056 76 R CA -0.125 55.963 56.100 -0.020 0.000 0.901 76 R CB 0.195 30.512 30.300 0.028 0.000 1.039 76 R HN 0.716 nan 8.270 nan 0.000 0.456 77 V N 2.284 122.160 119.914 -0.063 0.000 3.046 77 V HA 0.647 4.767 4.120 -0.000 0.000 0.316 77 V C -0.143 175.924 176.094 -0.045 0.000 1.104 77 V CA -1.101 61.156 62.300 -0.071 0.000 1.006 77 V CB 2.119 33.871 31.823 -0.119 0.000 1.058 77 V HN 0.590 nan 8.190 nan 0.000 0.440 78 I N 1.540 122.088 120.570 -0.036 0.000 2.406 78 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 78 I C -1.045 175.075 176.117 0.005 0.000 0.999 78 I CA -0.840 60.450 61.300 -0.018 0.000 1.124 78 I CB 2.024 40.010 38.000 -0.022 0.000 1.289 78 I HN 0.399 nan 8.210 nan 0.000 0.441 79 V N 4.558 124.487 119.914 0.025 0.000 2.525 79 V HA 0.355 4.474 4.120 -0.000 0.000 0.299 79 V C -0.377 175.745 176.094 0.047 0.000 1.034 79 V CA -0.453 61.882 62.300 0.058 0.000 0.863 79 V CB 2.030 33.919 31.823 0.109 0.000 0.999 79 V HN 0.767 nan 8.190 nan 0.000 0.423 80 S N 3.269 118.997 115.700 0.046 0.000 2.498 80 S HA 0.910 5.380 4.470 -0.000 0.000 0.317 80 S C 0.053 174.678 174.600 0.042 0.000 1.090 80 S CA 0.365 58.586 58.200 0.035 0.000 1.089 80 S CB 1.195 64.410 63.200 0.025 0.000 0.997 80 S HN 1.215 nan 8.310 nan 0.000 0.470 81 G N 3.557 112.378 108.800 0.036 0.000 2.753 81 G HA2 0.559 4.519 3.960 -0.000 0.000 0.303 81 G HA3 0.559 4.519 3.960 -0.000 0.000 0.303 81 G C -1.793 173.122 174.900 0.025 0.000 1.242 81 G CA -0.843 44.278 45.100 0.035 0.000 0.810 81 G HN 0.666 nan 8.290 nan 0.000 0.515 82 R N -0.205 120.309 120.500 0.023 0.000 2.534 82 R HA 0.496 4.836 4.340 -0.000 0.000 0.301 82 R C -0.594 175.716 176.300 0.016 0.000 0.961 82 R CA -0.694 55.416 56.100 0.017 0.000 0.871 82 R CB 2.323 32.630 30.300 0.013 0.000 1.170 82 R HN 0.297 nan 8.270 nan 0.000 0.446 83 L N 2.986 124.217 121.223 0.014 0.000 2.410 83 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 83 L C -0.005 176.871 176.870 0.011 0.000 1.152 83 L CA 0.142 54.990 54.840 0.013 0.000 0.855 83 L CB 0.415 42.482 42.059 0.013 0.000 1.129 83 L HN 0.291 nan 8.230 nan 0.000 0.463 84 K N 2.943 123.350 120.400 0.012 0.000 2.443 84 K HA 0.398 4.717 4.320 -0.000 0.000 0.252 84 K C -1.060 175.546 176.600 0.011 0.000 0.933 84 K CA -0.614 55.680 56.287 0.011 0.000 0.792 84 K CB 2.018 34.527 32.500 0.014 0.000 1.185 84 K HN 0.540 nan 8.250 nan 0.000 0.425 85 Q N 2.173 121.979 119.800 0.009 0.000 2.372 85 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 85 Q C -0.987 175.017 176.000 0.007 0.000 1.078 85 Q CA -1.002 54.806 55.803 0.009 0.000 0.806 85 Q CB 2.419 31.162 28.738 0.009 0.000 1.332 85 Q HN 0.362 nan 8.270 nan 0.000 0.435 86 R N 1.029 121.534 120.500 0.007 0.000 2.740 86 R HA 0.635 4.975 4.340 -0.000 0.000 0.282 86 R C -1.158 175.145 176.300 0.005 0.000 0.969 86 R CA -0.801 55.303 56.100 0.006 0.000 0.918 86 R CB 2.559 32.864 30.300 0.007 0.000 1.175 86 R HN 0.766 nan 8.270 nan 0.000 0.464 87 S N 1.505 117.208 115.700 0.004 0.000 2.498 87 S HA 0.675 5.145 4.470 -0.000 0.000 0.317 87 S C -0.425 174.177 174.600 0.003 0.000 1.090 87 S CA -0.633 57.569 58.200 0.003 0.000 1.089 87 S CB 1.100 64.302 63.200 0.003 0.000 0.997 87 S HN 0.478 nan 8.310 nan 0.000 0.470 88 F N 0.465 120.417 119.950 0.002 0.000 2.611 88 F HA 0.893 5.420 4.527 -0.000 0.000 0.374 88 F C 0.832 176.633 175.800 0.001 0.000 1.110 88 F CA -0.838 57.163 58.000 0.002 0.000 1.090 88 F CB -1.015 37.986 39.000 0.002 0.000 1.388 88 F HN 0.985 nan 8.300 nan 0.000 0.501 89 E N -1.114 119.087 120.200 0.001 0.000 5.069 89 E HA 0.056 4.405 4.350 -0.000 0.000 0.189 89 E C 0.678 177.279 176.600 0.001 0.000 1.542 89 E CA 2.529 58.929 56.400 0.001 0.000 2.638 89 E CB -1.804 27.896 29.700 0.000 0.000 2.065 89 E HN 2.178 nan 8.360 nan 0.000 0.396 90 T N -2.722 111.832 114.554 0.000 0.000 4.428 90 T HA 0.011 4.361 4.350 -0.000 0.000 0.276 90 T C 0.889 175.589 174.700 0.000 0.000 1.453 90 T CA 0.415 62.515 62.100 0.000 0.000 1.641 90 T CB -0.167 68.701 68.868 0.000 0.000 0.939 90 T HN 0.838 nan 8.240 nan 0.000 0.795 91 R N 2.466 122.966 120.500 0.000 0.000 4.306 91 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 91 R C 0.584 176.884 176.300 0.000 0.000 1.624 91 R CA 0.825 56.925 56.100 0.000 0.000 1.487 91 R CB -0.467 29.833 30.300 0.000 0.000 1.441 91 R HN 0.567 nan 8.270 nan 0.000 0.750 92 E N -2.426 117.774 120.200 -0.000 0.000 1.257 92 E HA 0.066 4.416 4.350 -0.000 0.000 0.203 92 E C 0.432 177.031 176.600 -0.001 0.000 0.923 92 E CA 0.356 56.755 56.400 -0.001 0.000 0.933 92 E CB -0.695 29.005 29.700 -0.001 0.000 4.663 92 E HN 0.261 nan 8.360 nan 0.000 0.640 93 G N -0.240 108.560 108.800 -0.001 0.000 3.331 93 G HA2 0.597 4.557 3.960 -0.000 0.000 0.153 93 G HA3 0.597 4.557 3.960 -0.000 0.000 0.153 93 G C -1.102 173.798 174.900 -0.001 0.000 1.216 93 G CA 0.642 45.741 45.100 -0.001 0.000 1.426 93 G HN 0.803 nan 8.290 nan 0.000 0.705 94 E N 0.118 120.318 120.200 -0.001 0.000 2.782 94 E HA 0.538 4.888 4.350 -0.000 0.000 0.372 94 E C -0.343 176.257 176.600 -0.000 0.000 0.944 94 E CA 0.033 56.432 56.400 -0.000 0.000 0.749 94 E CB -0.366 29.334 29.700 -0.000 0.000 1.453 94 E HN 0.979 nan 8.360 nan 0.000 0.402 95 K N 0.301 120.701 120.400 0.000 0.000 6.244 95 K HA -0.161 4.159 4.320 -0.000 0.000 0.672 95 K C -0.218 176.382 176.600 0.001 0.000 1.917 95 K CA 1.111 57.399 56.287 0.001 0.000 1.561 95 K CB -0.221 32.279 32.500 0.001 0.000 1.816 95 K HN 0.719 nan 8.250 nan 0.000 0.310 96 R N 2.011 122.512 120.500 0.001 0.000 2.686 96 R HA 0.483 4.822 4.340 -0.000 0.000 0.286 96 R C -1.152 175.149 176.300 0.002 0.000 0.969 96 R CA -0.512 55.588 56.100 0.001 0.000 0.898 96 R CB 2.356 32.656 30.300 -0.000 0.000 1.183 96 R HN 0.456 nan 8.270 nan 0.000 0.456 97 T N 2.440 116.995 114.554 0.003 0.000 2.876 97 T HA 0.620 4.969 4.350 -0.000 0.000 0.289 97 T C -1.448 173.255 174.700 0.005 0.000 1.014 97 T CA -0.425 61.678 62.100 0.004 0.000 0.986 97 T CB 1.348 70.219 68.868 0.006 0.000 1.021 97 T HN 0.254 nan 8.240 nan 0.000 0.458 98 V N 4.943 124.861 119.914 0.006 0.000 3.114 98 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 98 V C -0.790 175.310 176.094 0.010 0.000 1.168 98 V CA -0.830 61.474 62.300 0.007 0.000 1.015 98 V CB 2.268 34.094 31.823 0.004 0.000 1.050 98 V HN 0.898 nan 8.190 nan 0.000 0.433 99 I N 2.038 122.615 120.570 0.012 0.000 2.865 99 I HA 0.656 4.826 4.170 -0.000 0.000 0.302 99 I C -1.153 174.971 176.117 0.012 0.000 1.140 99 I CA -0.213 61.095 61.300 0.014 0.000 1.021 99 I CB 2.339 40.351 38.000 0.019 0.000 1.233 99 I HN 0.964 nan 8.210 nan 0.000 0.427 100 E N 5.033 125.239 120.200 0.009 0.000 2.390 100 E HA 0.545 4.895 4.350 -0.000 0.000 0.277 100 E C -1.952 174.648 176.600 0.000 0.000 0.939 100 E CA -0.866 55.533 56.400 -0.001 0.000 0.769 100 E CB 2.415 32.110 29.700 -0.007 0.000 1.251 100 E HN 0.210 nan 8.360 nan 0.000 0.450 101 V N 1.870 121.776 119.914 -0.014 0.000 2.357 101 V HA 0.191 4.311 4.120 -0.000 0.000 0.284 101 V C -0.356 175.733 176.094 -0.008 0.000 1.018 101 V CA -0.619 61.679 62.300 -0.003 0.000 0.841 101 V CB 1.177 33.004 31.823 0.007 0.000 0.991 101 V HN 0.655 nan 8.190 nan 0.000 0.437 102 E N 3.783 123.996 120.200 0.020 0.000 2.070 102 E HA 0.210 4.559 4.350 -0.000 0.000 0.282 102 E C -0.583 176.046 176.600 0.048 0.000 1.104 102 E CA -0.321 56.108 56.400 0.049 0.000 0.876 102 E CB 1.373 31.105 29.700 0.052 0.000 1.055 102 E HN 0.485 nan 8.360 nan 0.000 0.401 103 V N 4.721 124.666 119.914 0.051 0.000 2.479 103 V HA -0.068 4.052 4.120 -0.000 0.000 0.281 103 V C 0.964 177.107 176.094 0.083 0.000 1.031 103 V CA 0.260 62.603 62.300 0.073 0.000 1.038 103 V CB 0.740 32.628 31.823 0.108 0.000 0.981 103 V HN 0.691 nan 8.190 nan 0.000 0.478 104 D N 2.390 122.829 120.400 0.065 0.000 2.202 104 D HA 0.073 4.712 4.640 -0.000 0.000 0.214 104 D C 0.632 176.967 176.300 0.057 0.000 0.967 104 D CA 0.982 55.014 54.000 0.054 0.000 0.871 104 D CB 0.610 41.432 40.800 0.037 0.000 1.020 104 D HN 0.597 nan 8.370 nan 0.000 0.474 105 E N -0.016 120.217 120.200 0.056 0.000 2.340 105 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 105 E C -0.690 175.945 176.600 0.058 0.000 0.891 105 E CA -0.568 55.862 56.400 0.050 0.000 0.757 105 E CB 3.343 33.062 29.700 0.031 0.000 1.231 105 E HN 0.051 nan 8.360 nan 0.000 0.439 106 I N -0.271 120.330 120.570 0.051 0.000 2.842 106 I HA 0.696 4.866 4.170 -0.000 0.000 0.297 106 I C -1.426 174.692 176.117 0.003 0.000 1.380 106 I CA -0.341 60.982 61.300 0.039 0.000 1.018 106 I CB 2.221 40.267 38.000 0.078 0.000 1.311 106 I HN 0.607 nan 8.210 nan 0.000 0.439 107 G N 5.601 114.387 108.800 -0.023 0.000 2.667 107 G HA2 0.517 4.476 3.960 -0.000 0.000 0.294 107 G HA3 0.517 4.476 3.960 -0.000 0.000 0.294 107 G C -3.327 171.542 174.900 -0.052 0.000 1.467 107 G CA -0.846 44.233 45.100 -0.035 0.000 0.852 107 G HN 0.349 nan 8.290 nan 0.000 0.521 108 P HA 0.224 nan 4.420 nan 0.000 0.268 108 P C 0.248 177.519 177.300 -0.049 0.000 1.204 108 P CA 0.139 63.203 63.100 -0.058 0.000 0.768 108 P CB 1.592 33.261 31.700 -0.052 0.000 0.842 109 S N 2.839 118.508 115.700 -0.052 0.000 2.565 109 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 109 S C 0.793 175.354 174.600 -0.064 0.000 1.326 109 S CA -0.659 57.504 58.200 -0.062 0.000 1.045 109 S CB -0.338 62.816 63.200 -0.076 0.000 0.918 109 S HN 0.339 nan 8.310 nan 0.000 0.505 110 L N 5.313 126.492 121.223 -0.073 0.000 2.928 110 L HA 0.349 4.689 4.340 -0.000 0.000 0.236 110 L C 1.949 178.751 176.870 -0.113 0.000 1.290 110 L CA -0.158 54.641 54.840 -0.068 0.000 1.099 110 L CB -0.321 41.708 42.059 -0.050 0.000 1.437 110 L HN 0.726 nan 8.230 nan 0.000 0.493 111 R N 0.124 120.502 120.500 -0.204 0.000 2.112 111 R HA -0.001 4.338 4.340 -0.000 0.000 0.216 111 R C 0.462 176.508 176.300 -0.424 0.000 1.080 111 R CA 0.974 56.833 56.100 -0.403 0.000 0.996 111 R CB 0.315 30.222 30.300 -0.655 0.000 0.902 111 R HN 0.354 nan 8.270 nan 0.000 0.449 112 Y N -0.388 119.901 120.300 -0.018 0.000 2.672 112 Y HA 0.561 5.111 4.550 -0.000 0.000 0.272 112 Y C -0.224 175.666 175.900 -0.018 0.000 1.055 112 Y CA -0.548 57.541 58.100 -0.017 0.000 1.151 112 Y CB 1.433 39.882 38.460 -0.018 0.000 1.190 112 Y HN 0.155 nan 8.280 nan 0.000 0.574 113 A N -0.046 122.823 122.820 0.081 0.000 2.410 113 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 113 A C -0.628 176.965 177.584 0.015 0.000 1.077 113 A CA -0.370 51.696 52.037 0.047 0.000 0.610 113 A CB 0.720 19.746 19.000 0.043 0.000 1.371 113 A HN 0.069 nan 8.150 nan 0.000 0.510 114 T N -2.195 112.364 114.554 0.009 0.000 2.864 114 T HA 1.031 5.381 4.350 -0.000 0.000 0.289 114 T C -0.323 174.374 174.700 -0.005 0.000 1.082 114 T CA -0.173 61.926 62.100 -0.001 0.000 1.009 114 T CB 1.544 70.412 68.868 0.001 0.000 1.234 114 T HN 2.559 nan 8.240 nan 0.000 0.526 115 A N 0.638 123.454 122.820 -0.007 0.000 2.594 115 A HA 0.673 4.992 4.320 -0.000 0.000 0.296 115 A C -1.418 176.161 177.584 -0.008 0.000 1.061 115 A CA -1.068 50.963 52.037 -0.009 0.000 0.689 115 A CB 1.260 20.252 19.000 -0.014 0.000 1.280 115 A HN 0.776 nan 8.150 nan 0.000 0.406 116 K N 1.446 121.842 120.400 -0.006 0.000 2.281 116 K HA 0.493 4.812 4.320 -0.000 0.000 0.272 116 K C -0.937 175.660 176.600 -0.005 0.000 1.048 116 K CA -0.463 55.821 56.287 -0.005 0.000 0.898 116 K CB 1.729 34.227 32.500 -0.003 0.000 1.128 116 K HN 0.399 nan 8.250 nan 0.000 0.460 117 V N 2.461 122.372 119.914 -0.005 0.000 2.368 117 V HA 0.112 4.232 4.120 -0.000 0.000 0.266 117 V C 0.426 176.519 176.094 -0.002 0.000 1.045 117 V CA -0.578 61.719 62.300 -0.004 0.000 0.899 117 V CB 0.483 32.302 31.823 -0.005 0.000 1.006 117 V HN 0.830 nan 8.190 nan 0.000 0.470 118 N N 4.832 123.532 118.700 -0.000 0.000 2.457 118 N HA 0.353 5.093 4.740 -0.000 0.000 0.250 118 N C 0.180 175.692 175.510 0.004 0.000 0.982 118 N CA -0.598 52.454 53.050 0.002 0.000 0.941 118 N CB 0.866 39.355 38.487 0.003 0.000 1.120 118 N HN 0.674 nan 8.380 nan 0.000 0.505 119 K N 0.249 120.652 120.400 0.004 0.000 2.476 119 K HA 0.683 5.003 4.320 -0.000 0.000 0.263 119 K C 0.329 176.933 176.600 0.008 0.000 1.086 119 K CA 0.471 56.761 56.287 0.006 0.000 0.880 119 K CB 0.361 32.864 32.500 0.005 0.000 1.128 119 K HN 0.854 nan 8.250 nan 0.000 0.497 120 A N 0.000 122.825 122.820 0.009 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.044 52.037 0.011 0.000 0.836 120 A CB 0.000 19.008 19.000 0.014 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486