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 2b5u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLKLDLTWFD KSTEDFKGEE YSKDFGDDGS VMESLGVPFK DNVNNGCFDV DATA SEQUENCE IAEWVPLLQP YFNHQIDISD NEYFVSFDYR DGDW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 44.976 45.100 -0.206 0.000 0.502 2 L N 0.836 122.284 121.223 0.376 0.000 2.380 2 L HA 0.738 5.070 4.340 -0.014 0.000 0.273 2 L C -0.116 177.044 176.870 0.484 0.000 1.138 2 L CA -0.026 55.114 54.840 0.499 0.000 0.832 2 L CB 0.581 42.887 42.059 0.411 0.000 1.124 2 L HN 0.476 nan 8.230 nan 0.000 0.454 3 K N 4.912 125.634 120.400 0.536 0.000 2.513 3 K HA 0.435 4.746 4.320 -0.014 0.000 0.251 3 K C -1.606 175.292 176.600 0.496 0.000 0.939 3 K CA -0.925 55.643 56.287 0.469 0.000 0.793 3 K CB 1.886 34.565 32.500 0.297 0.000 1.241 3 K HN 0.339 nan 8.250 nan 0.000 0.431 4 L N 2.587 124.078 121.223 0.447 0.000 2.313 4 L HA 0.153 4.484 4.340 -0.014 0.000 0.282 4 L C -0.091 177.031 176.870 0.421 0.000 1.092 4 L CA 0.091 55.181 54.840 0.416 0.000 0.831 4 L CB 0.355 42.704 42.059 0.482 0.000 1.159 4 L HN 0.494 nan 8.230 nan 0.000 0.442 5 D N 3.485 124.030 120.400 0.242 0.000 2.467 5 D HA 0.273 4.905 4.640 -0.014 0.000 0.220 5 D C -0.858 175.450 176.300 0.013 0.000 1.103 5 D CA -0.423 53.576 54.000 -0.003 0.000 0.886 5 D CB 0.513 41.313 40.800 -0.000 0.000 1.025 5 D HN 0.241 nan 8.370 nan 0.000 0.514 6 L N 3.952 125.178 121.223 0.005 0.000 2.292 6 L HA 0.569 4.900 4.340 -0.014 0.000 0.284 6 L C -0.106 176.825 176.870 0.102 0.000 1.065 6 L CA 0.118 54.950 54.840 -0.012 0.000 0.806 6 L CB 1.278 43.041 42.059 -0.494 0.000 1.175 6 L HN 0.502 nan 8.230 nan 0.000 0.431 7 T N 1.056 115.746 114.554 0.227 0.000 2.909 7 T HA 0.769 5.111 4.350 -0.014 0.000 0.299 7 T C -1.125 173.690 174.700 0.191 0.000 1.073 7 T CA -0.688 61.458 62.100 0.076 0.000 0.999 7 T CB 1.209 70.155 68.868 0.130 0.000 1.098 7 T HN 0.700 nan 8.240 nan 0.000 0.477 8 W N 0.972 121.939 121.300 -0.554 0.000 3.127 8 W HA 0.817 5.472 4.660 -0.008 0.000 0.330 8 W C -2.475 173.522 176.519 -0.871 0.000 1.187 8 W CA -1.678 55.246 57.345 -0.702 0.000 1.198 8 W CB 0.890 29.540 29.460 -1.351 0.000 1.408 8 W HN 0.583 nan 8.180 nan 0.000 0.529 9 F N 1.227 121.158 119.950 -0.031 0.000 2.603 9 F HA 0.281 4.801 4.527 -0.013 0.000 0.317 9 F C 0.299 176.109 175.800 0.016 0.000 1.066 9 F CA -1.329 56.660 58.000 -0.018 0.000 0.941 9 F CB 1.337 40.386 39.000 0.081 0.000 1.291 9 F HN 0.396 nan 8.300 nan 0.000 0.472 10 D N 1.848 122.358 120.400 0.183 0.000 2.417 10 D HA -0.018 4.614 4.640 -0.014 0.000 0.250 10 D C 0.938 177.324 176.300 0.144 0.000 1.166 10 D CA 0.220 54.298 54.000 0.130 0.000 0.881 10 D CB 1.067 41.921 40.800 0.090 0.000 1.164 10 D HN 0.707 nan 8.370 nan 0.000 0.467 11 K N 2.181 122.654 120.400 0.121 0.000 2.281 11 K HA -0.167 4.145 4.320 -0.014 0.000 0.203 11 K C 1.607 178.255 176.600 0.080 0.000 1.046 11 K CA 1.573 57.924 56.287 0.106 0.000 0.938 11 K CB 0.209 32.763 32.500 0.090 0.000 0.737 11 K HN 0.429 nan 8.250 nan 0.000 0.458 12 S N -1.199 114.544 115.700 0.071 0.000 2.510 12 S HA -0.077 4.385 4.470 -0.014 0.000 0.230 12 S C 2.040 176.672 174.600 0.052 0.000 1.066 12 S CA 0.674 58.906 58.200 0.053 0.000 0.941 12 S CB -0.189 63.037 63.200 0.044 0.000 0.829 12 S HN 0.405 nan 8.310 nan 0.000 0.530 13 T N -0.654 113.936 114.554 0.060 0.000 3.067 13 T HA 0.211 4.553 4.350 -0.014 0.000 0.261 13 T C 0.636 175.379 174.700 0.071 0.000 1.110 13 T CA 0.948 63.082 62.100 0.057 0.000 1.113 13 T CB -0.686 68.215 68.868 0.056 0.000 0.917 13 T HN 0.523 nan 8.240 nan 0.000 0.499 14 E N 0.555 120.815 120.200 0.100 0.000 3.496 14 E HA -0.142 4.200 4.350 -0.014 0.000 0.300 14 E C -1.113 175.609 176.600 0.204 0.000 0.877 14 E CA 0.761 57.233 56.400 0.119 0.000 1.050 14 E CB -1.485 28.234 29.700 0.031 0.000 1.532 14 E HN 0.633 nan 8.360 nan 0.000 0.447 15 D N 0.102 120.615 120.400 0.188 0.000 2.341 15 D HA 0.161 4.793 4.640 -0.014 0.000 0.245 15 D C 0.103 176.562 176.300 0.264 0.000 1.106 15 D CA -0.155 53.970 54.000 0.208 0.000 0.905 15 D CB 0.262 41.127 40.800 0.109 0.000 1.202 15 D HN 0.030 nan 8.370 nan 0.000 0.426 16 F N 1.282 121.284 119.950 0.086 0.000 2.572 16 F HA -0.012 4.508 4.527 -0.011 0.000 0.370 16 F C 1.284 176.867 175.800 -0.361 0.000 1.103 16 F CA 0.611 58.437 58.000 -0.291 0.000 1.286 16 F CB 0.561 39.408 39.000 -0.255 0.000 1.105 16 F HN 0.204 nan 8.300 nan 0.000 0.583 17 K N 3.779 123.366 120.400 -1.355 0.000 2.464 17 K HA 0.391 4.703 4.320 -0.014 0.000 0.206 17 K C 0.236 175.887 176.600 -1.581 0.000 1.186 17 K CA 0.182 55.844 56.287 -1.043 0.000 0.990 17 K CB 1.226 33.459 32.500 -0.445 0.000 1.003 17 K HN 0.833 nan 8.250 nan 0.000 0.562 18 G N 1.202 108.301 108.800 -2.835 0.000 2.325 18 G HA2 0.206 4.158 3.960 -0.014 0.000 0.297 18 G HA3 0.206 4.158 3.960 -0.014 0.000 0.297 18 G C -2.082 171.369 174.900 -2.415 0.000 1.448 18 G CA -0.618 43.005 45.100 -2.462 0.000 0.838 18 G HN 0.003 nan 8.290 nan 0.000 0.579 19 E N -0.692 118.741 120.200 -1.279 0.000 2.372 19 E HA 0.612 4.953 4.350 -0.014 0.000 0.279 19 E C -1.569 174.965 176.600 -0.110 0.000 0.946 19 E CA -0.704 55.357 56.400 -0.565 0.000 0.769 19 E CB 2.512 32.133 29.700 -0.132 0.000 1.230 19 E HN 0.544 nan 8.360 nan 0.000 0.442 20 E N 2.850 123.098 120.200 0.079 0.000 2.343 20 E HA 0.273 4.615 4.350 -0.014 0.000 0.278 20 E C -1.879 174.845 176.600 0.208 0.000 0.910 20 E CA -0.645 55.904 56.400 0.248 0.000 0.757 20 E CB 1.284 31.261 29.700 0.461 0.000 1.218 20 E HN 0.470 nan 8.360 nan 0.000 0.435 21 Y N 1.599 122.082 120.300 0.306 0.000 2.328 21 Y HA 0.213 4.755 4.550 -0.014 0.000 0.337 21 Y C 0.888 176.915 175.900 0.212 0.000 1.008 21 Y CA -0.320 57.932 58.100 0.253 0.000 1.129 21 Y CB 1.778 40.256 38.460 0.031 0.000 1.185 21 Y HN 0.504 nan 8.280 nan 0.000 0.476 22 S N 3.161 119.053 115.700 0.320 0.000 2.626 22 S HA 0.267 4.729 4.470 -0.014 0.000 0.257 22 S C -0.016 174.548 174.600 -0.062 0.000 1.288 22 S CA -1.011 57.166 58.200 -0.039 0.000 0.980 22 S CB 0.509 63.592 63.200 -0.195 0.000 0.975 22 S HN 0.668 nan 8.310 nan 0.000 0.577 23 K N -0.106 120.161 120.400 -0.223 0.000 2.188 23 K HA 0.147 4.459 4.320 -0.014 0.000 0.246 23 K C -0.280 176.110 176.600 -0.349 0.000 1.026 23 K CA -0.478 55.630 56.287 -0.298 0.000 0.871 23 K CB 0.099 32.377 32.500 -0.371 0.000 1.042 23 K HN 0.624 nan 8.250 nan 0.000 0.509 24 D N 0.344 120.557 120.400 -0.311 0.000 2.277 24 D HA 0.075 4.707 4.640 -0.014 0.000 0.249 24 D C -0.416 175.760 176.300 -0.206 0.000 1.134 24 D CA -0.349 53.538 54.000 -0.188 0.000 0.863 24 D CB 0.427 41.121 40.800 -0.176 0.000 1.143 24 D HN 0.493 nan 8.370 nan 0.000 0.458 25 F N 2.259 122.198 119.950 -0.020 0.000 2.765 25 F HA 0.174 4.692 4.527 -0.015 0.000 0.302 25 F C 1.921 177.738 175.800 0.028 0.000 1.111 25 F CA 0.481 58.471 58.000 -0.017 0.000 1.359 25 F CB 0.130 39.108 39.000 -0.037 0.000 1.097 25 F HN 0.690 nan 8.300 nan 0.000 0.577 26 G N 0.618 109.534 108.800 0.193 0.000 2.556 26 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.283 26 G HA3 -0.331 3.621 3.960 -0.014 0.000 0.283 26 G C 0.447 175.505 174.900 0.264 0.000 1.177 26 G CA 0.419 45.622 45.100 0.172 0.000 0.978 26 G HN 0.240 nan 8.290 nan 0.000 0.554 27 D N 1.501 122.014 120.400 0.188 0.000 2.358 27 D HA 0.235 4.866 4.640 -0.014 0.000 0.224 27 D C 0.236 176.562 176.300 0.043 0.000 1.123 27 D CA 0.418 54.494 54.000 0.128 0.000 0.833 27 D CB 0.267 41.110 40.800 0.070 0.000 0.946 27 D HN 0.366 nan 8.370 nan 0.000 0.505 28 D N -0.054 120.404 120.400 0.096 0.000 2.441 28 D HA 0.231 4.862 4.640 -0.014 0.000 0.221 28 D C 1.152 177.447 176.300 -0.008 0.000 1.156 28 D CA -0.526 53.514 54.000 0.066 0.000 0.896 28 D CB 0.593 41.471 40.800 0.130 0.000 1.028 28 D HN 0.019 nan 8.370 nan 0.000 0.509 29 G N 1.959 110.725 108.800 -0.057 0.000 3.434 29 G HA2 -0.039 3.913 3.960 -0.014 0.000 0.258 29 G HA3 -0.039 3.913 3.960 -0.014 0.000 0.258 29 G C 1.364 176.294 174.900 0.051 0.000 1.128 29 G CA 0.243 45.295 45.100 -0.079 0.000 0.792 29 G HN 0.471 nan 8.290 nan 0.000 0.539 30 S N 0.124 115.820 115.700 -0.007 0.000 2.402 30 S HA -0.192 4.270 4.470 -0.014 0.000 0.233 30 S C 2.244 176.753 174.600 -0.152 0.000 1.030 30 S CA 1.359 59.535 58.200 -0.041 0.000 1.003 30 S CB -0.463 62.725 63.200 -0.020 0.000 0.813 30 S HN 0.111 nan 8.310 nan 0.000 0.477 31 V N 2.006 121.752 119.914 -0.280 0.000 2.392 31 V HA -0.209 3.903 4.120 -0.014 0.000 0.249 31 V C 2.615 178.501 176.094 -0.347 0.000 1.059 31 V CA 2.274 64.364 62.300 -0.351 0.000 1.051 31 V CB -0.961 30.459 31.823 -0.671 0.000 0.658 31 V HN 0.520 nan 8.190 nan 0.000 0.455 32 M N -0.636 118.740 119.600 -0.374 0.000 2.254 32 M HA -0.153 4.318 4.480 -0.014 0.000 0.265 32 M C 2.223 178.253 176.300 -0.450 0.000 1.066 32 M CA 1.610 56.589 55.300 -0.535 0.000 1.123 32 M CB -0.411 31.868 32.600 -0.536 0.000 1.388 32 M HN 0.353 nan 8.290 nan 0.000 0.425 33 E N -0.157 119.829 120.200 -0.357 0.000 2.153 33 E HA -0.124 4.217 4.350 -0.014 0.000 0.194 33 E C 1.997 178.460 176.600 -0.228 0.000 0.988 33 E CA 1.306 57.517 56.400 -0.316 0.000 0.811 33 E CB 0.047 29.594 29.700 -0.255 0.000 0.746 33 E HN 0.351 nan 8.360 nan 0.000 0.466 34 S N 0.489 116.063 115.700 -0.210 0.000 2.402 34 S HA -0.035 4.427 4.470 -0.014 0.000 0.229 34 S C 1.729 176.203 174.600 -0.210 0.000 1.021 34 S CA 0.670 58.775 58.200 -0.159 0.000 0.974 34 S CB 0.025 63.155 63.200 -0.117 0.000 0.800 34 S HN 0.209 nan 8.310 nan 0.000 0.484 35 L N 0.536 121.541 121.223 -0.362 0.000 2.558 35 L HA 0.237 4.569 4.340 -0.014 0.000 0.225 35 L C 1.518 178.275 176.870 -0.188 0.000 1.128 35 L CA 0.288 54.793 54.840 -0.558 0.000 0.868 35 L CB -0.555 40.825 42.059 -1.132 0.000 1.006 35 L HN 0.446 nan 8.230 nan 0.000 0.454 36 G N 0.968 109.664 108.800 -0.173 0.000 2.198 36 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.257 36 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.257 36 G C -0.043 174.802 174.900 -0.092 0.000 1.042 36 G CA 0.075 45.124 45.100 -0.084 0.000 0.791 36 G HN 0.132 nan 8.290 nan 0.000 0.502 37 V N 1.264 121.029 119.914 -0.248 0.000 2.328 37 V HA 0.392 4.504 4.120 -0.014 0.000 0.278 37 V C -1.509 174.378 176.094 -0.345 0.000 1.021 37 V CA -1.734 60.400 62.300 -0.277 0.000 0.838 37 V CB 1.569 33.081 31.823 -0.519 0.000 0.999 37 V HN 0.162 nan 8.190 nan 0.000 0.447 38 P HA 0.121 nan 4.420 nan 0.000 0.266 38 P C 0.440 177.659 177.300 -0.135 0.000 1.195 38 P CA -0.062 62.897 63.100 -0.235 0.000 0.768 38 P CB 0.406 32.058 31.700 -0.081 0.000 0.838 39 F N 0.899 120.775 119.950 -0.123 0.000 2.186 39 F HA -0.056 4.462 4.527 -0.014 0.000 0.299 39 F C 1.588 177.364 175.800 -0.040 0.000 1.090 39 F CA 0.925 58.855 58.000 -0.116 0.000 1.307 39 F CB -0.947 37.983 39.000 -0.116 0.000 1.019 39 F HN 0.231 nan 8.300 nan 0.000 0.489 40 K N 2.006 122.509 120.400 0.171 0.000 2.440 40 K HA -0.169 4.143 4.320 -0.014 0.000 0.275 40 K C -0.060 176.616 176.600 0.127 0.000 1.082 40 K CA 0.614 56.971 56.287 0.116 0.000 1.135 40 K CB -0.156 32.388 32.500 0.075 0.000 0.864 40 K HN 0.290 nan 8.250 nan 0.000 0.479 41 D N 2.733 123.205 120.400 0.120 0.000 2.983 41 D HA -0.216 4.416 4.640 -0.014 0.000 0.225 41 D C -0.095 176.328 176.300 0.205 0.000 1.174 41 D CA 0.873 54.953 54.000 0.134 0.000 0.831 41 D CB -0.632 40.236 40.800 0.113 0.000 1.104 41 D HN 0.665 nan 8.370 nan 0.000 0.421 42 N N -0.866 117.982 118.700 0.245 0.000 2.239 42 N HA 0.049 4.781 4.740 -0.014 0.000 0.208 42 N C 0.225 175.975 175.510 0.400 0.000 1.200 42 N CA 0.102 53.389 53.050 0.395 0.000 0.895 42 N CB 1.142 39.863 38.487 0.391 0.000 1.085 42 N HN 0.027 nan 8.380 nan 0.000 0.500 43 V N 3.083 123.149 119.914 0.254 0.000 2.530 43 V HA 0.149 4.261 4.120 -0.014 0.000 0.282 43 V C 0.542 176.766 176.094 0.217 0.000 1.048 43 V CA -0.407 62.035 62.300 0.236 0.000 0.997 43 V CB 0.702 32.569 31.823 0.074 0.000 0.987 43 V HN 0.321 nan 8.190 nan 0.000 0.477 44 N N 3.055 121.906 118.700 0.251 0.000 2.725 44 N HA -0.210 4.522 4.740 -0.014 0.000 0.249 44 N C -0.011 175.598 175.510 0.164 0.000 1.103 44 N CA 1.194 54.354 53.050 0.183 0.000 0.707 44 N CB -0.918 37.643 38.487 0.124 0.000 1.043 44 N HN 0.888 nan 8.380 nan 0.000 0.553 45 N N 0.195 119.028 118.700 0.221 0.000 2.697 45 N HA 0.475 5.206 4.740 -0.014 0.000 0.253 45 N C -0.405 175.218 175.510 0.189 0.000 1.604 45 N CA 0.701 53.857 53.050 0.178 0.000 0.772 45 N CB 0.410 38.995 38.487 0.162 0.000 1.267 45 N HN 0.511 nan 8.380 nan 0.000 0.510 46 G N 0.369 109.253 108.800 0.140 0.000 2.576 46 G HA2 -0.071 3.881 3.960 -0.014 0.000 0.686 46 G HA3 -0.071 3.881 3.960 -0.014 0.000 0.686 46 G C -0.998 173.949 174.900 0.080 0.000 1.242 46 G CA -0.845 44.274 45.100 0.033 0.000 0.819 46 G HN 0.399 nan 8.290 nan 0.000 0.655 47 C N 0.630 119.906 119.300 -0.041 0.000 2.355 47 C HA 0.813 5.265 4.460 -0.014 0.000 0.332 47 C C -0.119 174.894 174.990 0.038 0.000 1.255 47 C CA -0.511 58.574 59.018 0.111 0.000 1.792 47 C CB 0.111 27.916 27.740 0.107 0.000 2.300 47 C HN 0.510 nan 8.230 nan 0.000 0.515 48 F N 1.430 121.543 119.950 0.270 0.000 2.458 48 F HA 0.320 4.839 4.527 -0.014 0.000 0.336 48 F C 0.460 176.450 175.800 0.317 0.000 1.114 48 F CA -0.619 57.580 58.000 0.332 0.000 0.987 48 F CB 0.712 39.990 39.000 0.463 0.000 1.130 48 F HN 0.501 nan 8.300 nan 0.000 0.458 49 D N 1.625 122.228 120.400 0.338 0.000 2.488 49 D HA 0.136 4.768 4.640 -0.014 0.000 0.238 49 D C -0.377 175.902 176.300 -0.035 0.000 1.138 49 D CA 0.309 54.308 54.000 -0.002 0.000 0.873 49 D CB 0.908 41.688 40.800 -0.034 0.000 1.183 49 D HN 0.117 nan 8.370 nan 0.000 0.458 50 V N 4.823 124.684 119.914 -0.088 0.000 2.322 50 V HA 0.127 4.239 4.120 -0.014 0.000 0.258 50 V C 0.604 176.628 176.094 -0.117 0.000 1.074 50 V CA -0.557 61.786 62.300 0.073 0.000 0.909 50 V CB -0.576 31.348 31.823 0.169 0.000 1.090 50 V HN 0.360 nan 8.190 nan 0.000 0.486 51 I N 2.371 122.716 120.570 -0.376 0.000 2.823 51 I HA 0.460 4.622 4.170 -0.014 0.000 0.290 51 I C 1.642 177.658 176.117 -0.167 0.000 1.091 51 I CA -0.139 60.953 61.300 -0.347 0.000 1.365 51 I CB 0.802 38.471 38.000 -0.553 0.000 1.427 51 I HN 0.493 nan 8.210 nan 0.000 0.583 52 A N 3.927 126.681 122.820 -0.110 0.000 1.903 52 A HA -0.228 4.084 4.320 -0.014 0.000 0.219 52 A C 2.082 179.674 177.584 0.014 0.000 1.191 52 A CA 2.080 54.091 52.037 -0.044 0.000 0.638 52 A CB -0.975 18.000 19.000 -0.043 0.000 0.823 52 A HN 0.946 nan 8.150 nan 0.000 0.451 53 E N -1.356 118.850 120.200 0.010 0.000 2.401 53 E HA -0.224 4.118 4.350 -0.014 0.000 0.199 53 E C 1.400 178.169 176.600 0.281 0.000 1.023 53 E CA 0.993 57.456 56.400 0.105 0.000 0.859 53 E CB -0.385 29.370 29.700 0.092 0.000 0.780 53 E HN 0.848 nan 8.360 nan 0.000 0.523 54 W N 1.217 122.524 121.300 0.010 0.000 2.640 54 W HA 0.122 4.773 4.660 -0.016 0.000 0.268 54 W C 2.318 178.850 176.519 0.021 0.000 1.263 54 W CA -0.267 57.097 57.345 0.032 0.000 1.344 54 W CB -0.776 28.718 29.460 0.057 0.000 1.093 54 W HN -0.084 nan 8.180 nan 0.000 0.603 55 V N 1.965 121.997 119.914 0.197 0.000 2.278 55 V HA -0.279 3.833 4.120 -0.014 0.000 0.251 55 V C -0.312 175.811 176.094 0.048 0.000 1.062 55 V CA 2.158 64.496 62.300 0.063 0.000 1.038 55 V CB -2.228 29.571 31.823 -0.041 0.000 0.646 55 V HN -0.042 nan 8.190 nan 0.000 0.447 56 P HA -0.082 nan 4.420 nan 0.000 0.220 56 P C 1.612 178.920 177.300 0.013 0.000 1.148 56 P CA 0.995 64.103 63.100 0.013 0.000 0.803 56 P CB -0.015 31.695 31.700 0.017 0.000 0.782 57 L N -2.062 119.194 121.223 0.055 0.000 2.270 57 L HA 0.034 4.366 4.340 -0.014 0.000 0.210 57 L C 2.094 179.022 176.870 0.097 0.000 1.104 57 L CA 1.459 56.327 54.840 0.047 0.000 0.804 57 L CB -1.206 40.868 42.059 0.025 0.000 0.937 57 L HN -0.000 nan 8.230 nan 0.000 0.450 58 L N -2.180 119.135 121.223 0.153 0.000 2.388 58 L HA 0.007 4.338 4.340 -0.014 0.000 0.209 58 L C 2.312 179.355 176.870 0.288 0.000 1.061 58 L CA 0.071 55.107 54.840 0.327 0.000 0.834 58 L CB -0.232 42.063 42.059 0.393 0.000 1.029 58 L HN 0.148 nan 8.230 nan 0.000 0.473 59 Q N 1.401 121.288 119.800 0.146 0.000 2.197 59 Q HA -0.195 4.137 4.340 -0.014 0.000 0.211 59 Q C -0.848 175.133 176.000 -0.032 0.000 0.993 59 Q CA 2.109 57.966 55.803 0.090 0.000 0.883 59 Q CB -1.267 27.461 28.738 -0.016 0.000 0.916 59 Q HN 0.245 nan 8.270 nan 0.000 0.418 60 P HA -0.108 nan 4.420 nan 0.000 0.228 60 P C -0.212 176.770 177.300 -0.531 0.000 1.151 60 P CA 1.062 63.899 63.100 -0.439 0.000 0.770 60 P CB -0.065 31.243 31.700 -0.654 0.000 0.786 61 Y N -3.046 117.199 120.300 -0.092 0.000 2.467 61 Y HA 0.329 4.873 4.550 -0.009 0.000 0.250 61 Y C 0.406 175.943 175.900 -0.606 0.000 1.155 61 Y CA -0.525 57.371 58.100 -0.339 0.000 1.249 61 Y CB -0.141 38.086 38.460 -0.389 0.000 1.146 61 Y HN -0.205 nan 8.280 nan 0.000 0.524 62 F N -0.313 119.725 119.950 0.146 0.000 2.540 62 F HA 0.399 4.915 4.527 -0.017 0.000 0.317 62 F C 0.918 176.757 175.800 0.065 0.000 1.104 62 F CA -1.268 56.809 58.000 0.129 0.000 0.913 62 F CB 1.256 40.343 39.000 0.144 0.000 1.170 62 F HN -0.215 nan 8.300 nan 0.000 0.450 63 N N -0.008 118.855 118.700 0.272 0.000 2.396 63 N HA -0.135 4.597 4.740 -0.014 0.000 0.180 63 N C 0.307 175.899 175.510 0.136 0.000 1.028 63 N CA 0.553 53.696 53.050 0.156 0.000 0.893 63 N CB -0.341 38.232 38.487 0.143 0.000 0.967 63 N HN 0.634 nan 8.380 nan 0.000 0.440 64 H N 1.027 120.151 119.070 0.090 0.000 2.652 64 H HA 0.150 4.702 4.556 -0.008 0.000 0.349 64 H C -0.398 174.853 175.328 -0.129 0.000 1.099 64 H CA -0.033 55.974 56.048 -0.068 0.000 1.417 64 H CB 0.562 30.163 29.762 -0.268 0.000 1.457 64 H HN -0.227 nan 8.280 nan 0.000 0.568 65 Q N 4.776 124.072 119.800 -0.840 0.000 2.456 65 Q HA 0.260 4.592 4.340 -0.014 0.000 0.234 65 Q C -0.278 175.267 176.000 -0.758 0.000 1.061 65 Q CA -0.212 55.237 55.803 -0.591 0.000 0.896 65 Q CB -0.003 28.513 28.738 -0.370 0.000 1.233 65 Q HN 0.605 nan 8.270 nan 0.000 0.506 66 I N 1.762 122.010 120.570 -0.536 0.000 2.919 66 I HA -0.156 4.006 4.170 -0.014 0.000 0.299 66 I C 0.413 176.272 176.117 -0.430 0.000 1.221 66 I CA 0.728 61.661 61.300 -0.611 0.000 1.424 66 I CB 0.235 37.814 38.000 -0.702 0.000 1.358 66 I HN 0.451 nan 8.210 nan 0.000 0.551 67 D N 7.779 128.045 120.400 -0.224 0.000 2.434 67 D HA 0.199 4.831 4.640 -0.014 0.000 0.275 67 D C 0.791 177.169 176.300 0.130 0.000 1.172 67 D CA -0.563 53.413 54.000 -0.039 0.000 0.916 67 D CB 0.558 41.368 40.800 0.016 0.000 1.041 67 D HN 0.516 nan 8.370 nan 0.000 0.501 68 I N -0.484 120.089 120.570 0.005 0.000 3.334 68 I HA 0.010 4.171 4.170 -0.014 0.000 0.282 68 I C 0.890 177.058 176.117 0.085 0.000 1.313 68 I CA 0.196 61.556 61.300 0.101 0.000 1.396 68 I CB 0.015 38.012 38.000 -0.005 0.000 1.054 68 I HN -0.014 nan 8.210 nan 0.000 0.495 69 S N 1.131 116.866 115.700 0.058 0.000 2.425 69 S HA -0.026 4.435 4.470 -0.014 0.000 0.225 69 S C 1.254 175.891 174.600 0.062 0.000 1.024 69 S CA 1.017 59.243 58.200 0.043 0.000 0.951 69 S CB -0.050 63.162 63.200 0.020 0.000 0.796 69 S HN 0.602 nan 8.310 nan 0.000 0.498 70 D N 0.392 120.845 120.400 0.088 0.000 2.454 70 D HA 0.207 4.838 4.640 -0.014 0.000 0.214 70 D C -0.060 176.309 176.300 0.116 0.000 1.088 70 D CA 0.239 54.292 54.000 0.088 0.000 0.855 70 D CB 0.247 41.092 40.800 0.076 0.000 1.025 70 D HN 0.249 nan 8.370 nan 0.000 0.502 71 N N 0.753 119.553 118.700 0.167 0.000 2.453 71 N HA 0.320 5.052 4.740 -0.014 0.000 0.290 71 N C -0.504 175.112 175.510 0.177 0.000 1.250 71 N CA -0.412 52.725 53.050 0.145 0.000 0.815 71 N CB 1.895 40.405 38.487 0.039 0.000 1.381 71 N HN -0.112 nan 8.380 nan 0.000 0.510 72 E N 0.398 120.671 120.200 0.121 0.000 2.183 72 E HA 0.383 4.725 4.350 -0.014 0.000 0.271 72 E C -0.992 175.608 176.600 0.001 0.000 0.919 72 E CA -0.465 56.009 56.400 0.123 0.000 0.781 72 E CB 1.540 31.362 29.700 0.204 0.000 1.140 72 E HN 0.404 nan 8.360 nan 0.000 0.402 73 Y N 1.173 121.359 120.300 -0.190 0.000 2.509 73 Y HA 0.532 5.074 4.550 -0.013 0.000 0.341 73 Y C -0.517 175.018 175.900 -0.608 0.000 1.038 73 Y CA -0.750 57.279 58.100 -0.119 0.000 1.089 73 Y CB 1.240 39.676 38.460 -0.040 0.000 1.241 73 Y HN 0.402 nan 8.280 nan 0.000 0.468 74 F N 0.581 120.756 119.950 0.373 0.000 2.601 74 F HA 0.664 5.184 4.527 -0.013 0.000 0.309 74 F C -0.882 175.062 175.800 0.240 0.000 1.089 74 F CA -1.107 57.068 58.000 0.291 0.000 0.940 74 F CB 1.852 41.001 39.000 0.248 0.000 1.273 74 F HN 0.214 nan 8.300 nan 0.000 0.450 75 V N 2.001 122.129 119.914 0.356 0.000 2.841 75 V HA 0.846 4.958 4.120 -0.014 0.000 0.310 75 V C -1.156 174.918 176.094 -0.033 0.000 1.090 75 V CA -0.329 62.054 62.300 0.139 0.000 0.930 75 V CB 2.190 34.069 31.823 0.093 0.000 1.014 75 V HN 0.919 nan 8.190 nan 0.000 0.425 76 S N 5.217 120.836 115.700 -0.135 0.000 2.599 76 S HA 0.785 5.246 4.470 -0.014 0.000 0.294 76 S C -1.151 173.260 174.600 -0.314 0.000 1.094 76 S CA -0.565 57.542 58.200 -0.156 0.000 0.931 76 S CB 1.755 65.020 63.200 0.109 0.000 1.093 76 S HN 0.557 nan 8.310 nan 0.000 0.488 77 F N 1.365 121.492 119.950 0.296 0.000 2.291 77 F HA 0.390 4.909 4.527 -0.014 0.000 0.368 77 F C -0.216 175.749 175.800 0.275 0.000 1.085 77 F CA -0.887 57.258 58.000 0.241 0.000 1.165 77 F CB 0.464 39.550 39.000 0.143 0.000 1.429 77 F HN 0.426 nan 8.300 nan 0.000 0.503 78 D N 2.020 122.691 120.400 0.452 0.000 2.256 78 D HA 0.156 4.788 4.640 -0.014 0.000 0.250 78 D C -1.020 175.556 176.300 0.460 0.000 1.093 78 D CA -0.002 54.250 54.000 0.419 0.000 0.882 78 D CB 1.447 42.555 40.800 0.513 0.000 1.185 78 D HN 0.471 nan 8.370 nan 0.000 0.437 79 Y N 1.501 121.881 120.300 0.133 0.000 2.373 79 Y HA 0.428 4.970 4.550 -0.014 0.000 0.336 79 Y C -0.884 174.941 175.900 -0.125 0.000 0.979 79 Y CA -0.729 57.425 58.100 0.091 0.000 1.080 79 Y CB 1.249 39.748 38.460 0.065 0.000 1.190 79 Y HN 0.210 nan 8.280 nan 0.000 0.446 80 R N 3.949 124.012 120.500 -0.729 0.000 2.621 80 R HA 0.258 4.589 4.340 -0.014 0.000 0.284 80 R C -1.567 174.361 176.300 -0.620 0.000 0.998 80 R CA -1.155 54.514 56.100 -0.718 0.000 0.895 80 R CB 1.690 31.257 30.300 -1.221 0.000 1.195 80 R HN 0.691 nan 8.270 nan 0.000 0.450 81 D N 1.623 121.816 120.400 -0.345 0.000 2.488 81 D HA 0.184 4.816 4.640 -0.014 0.000 0.238 81 D C 1.224 177.478 176.300 -0.078 0.000 1.138 81 D CA 1.624 55.524 54.000 -0.167 0.000 0.873 81 D CB 0.669 41.448 40.800 -0.035 0.000 1.183 81 D HN 0.727 nan 8.370 nan 0.000 0.458 82 G N 3.123 111.908 108.800 -0.025 0.000 2.641 82 G HA2 -0.221 3.730 3.960 -0.014 0.000 0.254 82 G HA3 -0.221 3.730 3.960 -0.014 0.000 0.254 82 G C -0.424 174.542 174.900 0.109 0.000 1.315 82 G CA -0.433 44.686 45.100 0.031 0.000 0.907 82 G HN 0.566 nan 8.290 nan 0.000 0.572 83 D N 0.729 121.182 120.400 0.088 0.000 2.329 83 D HA 0.561 5.192 4.640 -0.014 0.000 0.246 83 D C 0.693 177.126 176.300 0.223 0.000 1.111 83 D CA 1.329 55.377 54.000 0.080 0.000 0.941 83 D CB 0.785 41.581 40.800 -0.006 0.000 1.169 83 D HN 0.735 nan 8.370 nan 0.000 0.441 84 W N 0.000 121.239 121.300 -0.101 0.000 2.388 84 W HA 0.000 4.653 4.660 -0.011 0.000 0.303 84 W CA 0.000 57.276 57.345 -0.114 0.000 1.226 84 W CB 0.000 29.385 29.460 -0.125 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535