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 5gsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 2 c N 1.386 119.968 118.600 -0.030 0.000 2.527 2 c HA 0.422 4.993 4.570 0.002 0.000 0.396 2 c C 1.311 175.367 174.090 -0.056 0.000 1.289 2 c CA -0.264 56.052 56.329 -0.021 0.000 2.047 2 c CB 0.174 42.674 42.510 -0.017 0.000 2.568 2 c HN 0.871 nan 8.230 nan 0.000 0.573 3 D N -0.048 120.318 120.400 -0.057 0.000 2.194 3 D HA 0.010 4.652 4.640 0.002 0.000 0.204 3 D C -0.380 175.606 176.300 -0.523 0.000 0.964 3 D CA 1.596 55.443 54.000 -0.254 0.000 0.846 3 D CB 0.218 40.905 40.800 -0.188 0.000 0.962 3 D HN 0.673 nan 8.370 nan 0.000 0.490 4 Y N -0.530 119.808 120.300 0.063 0.000 2.386 4 Y HA 0.287 4.838 4.550 0.002 0.000 0.334 4 Y C -0.338 175.615 175.900 0.088 0.000 1.002 4 Y CA -0.754 57.393 58.100 0.079 0.000 1.068 4 Y CB 2.255 40.783 38.460 0.112 0.000 1.203 4 Y HN -0.425 nan 8.280 nan 0.000 0.443 5 T N 2.887 117.546 114.554 0.174 0.000 2.809 5 T HA 0.339 4.691 4.350 0.002 0.000 0.296 5 T C -0.906 173.859 174.700 0.108 0.000 1.015 5 T CA -0.428 61.725 62.100 0.089 0.000 0.954 5 T CB -0.017 68.868 68.868 0.029 0.000 0.950 5 T HN 0.651 nan 8.240 nan 0.000 0.450 6 c N 4.205 122.873 118.600 0.113 0.000 2.184 6 c HA 0.744 5.315 4.570 0.002 0.000 0.328 6 c C 1.707 175.837 174.090 0.066 0.000 1.081 6 c CA -0.190 56.212 56.329 0.121 0.000 1.533 6 c CB -1.113 41.526 42.510 0.216 0.000 1.905 6 c HN 1.271 nan 8.230 nan 0.000 0.439 7 G N 4.001 112.833 108.800 0.053 0.000 2.601 7 G HA2 -0.307 3.655 3.960 0.002 0.000 0.306 7 G HA3 -0.307 3.655 3.960 0.002 0.000 0.306 7 G C 1.143 176.047 174.900 0.007 0.000 1.172 7 G CA 0.700 45.821 45.100 0.035 0.000 0.966 7 G HN 0.617 nan 8.290 nan 0.000 0.542 8 S N 1.725 117.421 115.700 -0.007 0.000 2.517 8 S HA 0.205 4.677 4.470 0.002 0.000 0.214 8 S C 0.655 175.207 174.600 -0.080 0.000 0.991 8 S CA 0.045 58.226 58.200 -0.032 0.000 0.906 8 S CB 0.094 63.280 63.200 -0.023 0.000 0.789 8 S HN 0.575 nan 8.310 nan 0.000 0.513 9 N N 1.631 120.265 118.700 -0.110 0.000 2.497 9 N HA 0.192 4.933 4.740 0.002 0.000 0.271 9 N C -0.845 174.416 175.510 -0.414 0.000 1.142 9 N CA -0.036 52.843 53.050 -0.285 0.000 0.965 9 N CB 1.033 39.343 38.487 -0.295 0.000 1.077 9 N HN 0.166 nan 8.380 nan 0.000 0.462 10 c N 4.651 122.954 118.600 -0.494 0.000 2.298 10 c HA 0.573 5.144 4.570 0.002 0.000 0.323 10 c C -1.182 172.635 174.090 -0.454 0.000 1.284 10 c CA -0.567 55.554 56.329 -0.348 0.000 1.577 10 c CB -1.581 40.827 42.510 -0.170 0.000 2.249 10 c HN 0.580 nan 8.230 nan 0.000 0.497 11 Y N 3.666 124.010 120.300 0.073 0.000 2.446 11 Y HA 0.573 5.125 4.550 0.003 0.000 0.345 11 Y C 0.699 176.675 175.900 0.126 0.000 0.984 11 Y CA -0.472 57.684 58.100 0.094 0.000 1.058 11 Y CB 1.840 40.361 38.460 0.103 0.000 1.220 11 Y HN 0.746 nan 8.280 nan 0.000 0.455 12 S N -0.407 115.454 115.700 0.267 0.000 2.730 12 S HA 0.352 4.824 4.470 0.002 0.000 0.284 12 S C 0.792 175.524 174.600 0.221 0.000 1.153 12 S CA -0.387 57.921 58.200 0.179 0.000 0.995 12 S CB 1.424 64.686 63.200 0.105 0.000 1.058 12 S HN 0.575 nan 8.310 nan 0.000 0.552 13 S N 1.175 116.974 115.700 0.164 0.000 2.382 13 S HA -0.106 4.366 4.470 0.002 0.000 0.228 13 S C 2.210 176.868 174.600 0.097 0.000 1.027 13 S CA 1.433 59.732 58.200 0.166 0.000 0.991 13 S CB -0.758 62.505 63.200 0.104 0.000 0.823 13 S HN 0.892 nan 8.310 nan 0.000 0.469 14 S N 1.993 117.737 115.700 0.074 0.000 2.402 14 S HA -0.126 4.345 4.470 0.002 0.000 0.229 14 S C 1.334 175.963 174.600 0.049 0.000 1.021 14 S CA 1.050 59.278 58.200 0.048 0.000 0.974 14 S CB -0.473 62.752 63.200 0.041 0.000 0.800 14 S HN 0.344 nan 8.310 nan 0.000 0.484 15 D N 1.690 122.139 120.400 0.082 0.000 2.097 15 D HA -0.039 4.603 4.640 0.002 0.000 0.195 15 D C 2.173 178.473 176.300 -0.001 0.000 0.989 15 D CA 1.131 55.179 54.000 0.080 0.000 0.827 15 D CB -0.496 40.418 40.800 0.190 0.000 0.966 15 D HN 0.335 nan 8.370 nan 0.000 0.456 16 V N 0.907 120.807 119.914 -0.023 0.000 2.307 16 V HA -0.196 3.925 4.120 0.002 0.000 0.245 16 V C 2.537 178.585 176.094 -0.077 0.000 1.045 16 V CA 1.583 63.813 62.300 -0.117 0.000 1.024 16 V CB -0.522 31.194 31.823 -0.179 0.000 0.651 16 V HN 0.123 nan 8.190 nan 0.000 0.449 17 S N -0.251 115.424 115.700 -0.040 0.000 2.368 17 S HA -0.209 4.263 4.470 0.002 0.000 0.225 17 S C 2.084 176.650 174.600 -0.056 0.000 1.030 17 S CA 1.991 60.158 58.200 -0.054 0.000 0.999 17 S CB -0.422 62.758 63.200 -0.033 0.000 0.844 17 S HN 0.689 nan 8.310 nan 0.000 0.459 18 T N 2.284 116.824 114.554 -0.022 0.000 2.708 18 T HA -0.022 4.329 4.350 0.002 0.000 0.266 18 T C 2.167 176.874 174.700 0.012 0.000 1.037 18 T CA 1.243 63.339 62.100 -0.006 0.000 1.146 18 T CB -0.494 68.386 68.868 0.021 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 A N 1.169 124.016 122.820 0.046 0.000 1.877 19 A HA -0.164 4.158 4.320 0.002 0.000 0.216 19 A C 2.281 179.919 177.584 0.091 0.000 1.186 19 A CA 1.908 54.056 52.037 0.184 0.000 0.620 19 A CB -0.797 18.291 19.000 0.147 0.000 0.822 19 A HN 0.566 nan 8.150 nan 0.000 0.443 20 Q N -0.489 119.287 119.800 -0.042 0.000 2.096 20 Q HA -0.157 4.185 4.340 0.002 0.000 0.204 20 Q C 2.173 177.927 176.000 -0.410 0.000 0.982 20 Q CA 1.759 57.431 55.803 -0.220 0.000 0.850 20 Q CB -0.373 28.250 28.738 -0.193 0.000 0.901 20 Q HN 0.598 nan 8.270 nan 0.000 0.422 21 A N 0.672 123.335 122.820 -0.261 0.000 1.908 21 A HA -0.151 4.170 4.320 0.002 0.000 0.218 21 A C 2.260 179.678 177.584 -0.277 0.000 1.181 21 A CA 1.787 53.684 52.037 -0.232 0.000 0.627 21 A CB -0.977 17.941 19.000 -0.137 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.445 22 A N -0.597 122.043 122.820 -0.300 0.000 1.873 22 A HA 0.171 4.492 4.320 0.002 0.000 0.215 22 A C 2.422 179.533 177.584 -0.789 0.000 1.186 22 A CA 1.851 53.665 52.037 -0.372 0.000 0.616 22 A CB -1.360 17.553 19.000 -0.146 0.000 0.823 22 A HN 0.711 nan 8.150 nan 0.000 0.442 23 G N -1.865 106.154 108.800 -1.303 0.000 2.418 23 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 23 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 23 G C 1.565 176.072 174.900 -0.655 0.000 1.158 23 G CA 1.235 45.458 45.100 -1.462 0.000 0.771 23 G HN 0.537 nan 8.290 nan 0.000 0.545 24 Y N 1.527 121.257 120.300 -0.951 0.000 2.224 24 Y HA -0.076 4.475 4.550 0.001 0.000 0.289 24 Y C 2.734 178.444 175.900 -0.317 0.000 1.146 24 Y CA 1.962 59.640 58.100 -0.704 0.000 1.182 24 Y CB -0.086 37.914 38.460 -0.767 0.000 0.983 24 Y HN 0.183 nan 8.280 nan 0.000 0.524 25 K N 0.501 120.709 120.400 -0.320 0.000 2.026 25 K HA -0.154 4.168 4.320 0.002 0.000 0.208 25 K C 1.975 178.406 176.600 -0.282 0.000 1.048 25 K CA 1.935 58.060 56.287 -0.271 0.000 0.929 25 K CB -0.753 31.630 32.500 -0.194 0.000 0.713 25 K HN 0.450 nan 8.250 nan 0.000 0.439 26 L N -0.211 120.845 121.223 -0.278 0.000 2.046 26 L HA -0.208 4.133 4.340 0.002 0.000 0.208 26 L C 2.531 179.303 176.870 -0.163 0.000 1.077 26 L CA 1.761 56.489 54.840 -0.186 0.000 0.747 26 L CB -0.615 41.342 42.059 -0.170 0.000 0.896 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 H N 0.286 119.181 119.070 -0.290 0.000 2.319 27 H HA -0.183 4.374 4.556 0.002 0.000 0.299 27 H C 2.129 177.236 175.328 -0.368 0.000 1.092 27 H CA 1.966 57.821 56.048 -0.322 0.000 1.302 27 H CB 0.077 29.610 29.762 -0.382 0.000 1.373 27 H HN 0.283 nan 8.280 nan 0.000 0.497 28 E N -0.374 119.443 120.200 -0.638 0.000 2.077 28 E HA -0.150 4.201 4.350 0.002 0.000 0.193 28 E C 1.253 177.634 176.600 -0.364 0.000 0.989 28 E CA 1.264 57.321 56.400 -0.571 0.000 0.800 28 E CB 0.019 29.430 29.700 -0.481 0.000 0.746 28 E HN 0.627 nan 8.360 nan 0.000 0.452 29 D N -0.728 119.508 120.400 -0.273 0.000 2.363 29 D HA 0.022 4.663 4.640 0.002 0.000 0.226 29 D C 0.891 177.101 176.300 -0.151 0.000 1.020 29 D CA 0.803 54.698 54.000 -0.176 0.000 0.892 29 D CB 0.270 40.993 40.800 -0.129 0.000 0.900 29 D HN 0.290 nan 8.370 nan 0.000 0.531 30 G N 1.244 109.929 108.800 -0.192 0.000 2.246 30 G HA2 -0.296 3.665 3.960 0.002 0.000 0.273 30 G HA3 -0.296 3.665 3.960 0.002 0.000 0.273 30 G C -0.067 174.801 174.900 -0.054 0.000 1.055 30 G CA 0.159 45.181 45.100 -0.129 0.000 0.851 30 G HN 0.364 nan 8.290 nan 0.000 0.500 31 E N -0.633 119.543 120.200 -0.039 0.000 2.320 31 E HA 0.767 5.118 4.350 0.002 0.000 0.264 31 E C 0.230 176.874 176.600 0.074 0.000 0.923 31 E CA -0.306 56.103 56.400 0.014 0.000 0.796 31 E CB 1.922 31.623 29.700 0.001 0.000 1.262 31 E HN 0.444 nan 8.360 nan 0.000 0.428 32 T N -2.380 112.246 114.554 0.119 0.000 2.883 32 T HA 0.699 5.051 4.350 0.002 0.000 0.296 32 T C -0.633 174.208 174.700 0.235 0.000 1.117 32 T CA -0.866 61.360 62.100 0.210 0.000 1.006 32 T CB 1.289 70.277 68.868 0.200 0.000 1.191 32 T HN 0.360 nan 8.240 nan 0.000 0.508 33 V N -2.110 118.020 119.914 0.360 0.000 2.876 33 V HA 0.994 5.115 4.120 0.002 0.000 0.312 33 V C 0.378 176.714 176.094 0.405 0.000 1.085 33 V CA -0.001 62.493 62.300 0.324 0.000 0.945 33 V CB 0.673 32.693 31.823 0.329 0.000 1.017 33 V HN 2.273 nan 8.190 nan 0.000 0.428 34 G N 2.430 111.390 108.800 0.267 0.000 2.730 34 G HA2 -0.068 3.893 3.960 0.002 0.000 0.686 34 G HA3 -0.068 3.893 3.960 0.002 0.000 0.686 34 G C 0.294 175.330 174.900 0.226 0.000 1.343 34 G CA -0.064 45.226 45.100 0.316 0.000 0.826 34 G HN 1.549 nan 8.290 nan 0.000 0.582 35 S N -0.167 115.649 115.700 0.193 0.000 2.481 35 S HA -0.042 4.430 4.470 0.002 0.000 0.231 35 S C 1.694 176.346 174.600 0.087 0.000 0.996 35 S CA 1.437 59.710 58.200 0.122 0.000 0.942 35 S CB -0.140 63.123 63.200 0.105 0.000 0.768 35 S HN 0.607 nan 8.310 nan 0.000 0.520 36 N N 0.872 119.621 118.700 0.081 0.000 2.270 36 N HA 0.177 4.919 4.740 0.002 0.000 0.198 36 N C -0.751 174.647 175.510 -0.187 0.000 1.117 36 N CA -0.136 52.870 53.050 -0.074 0.000 0.845 36 N CB 0.320 38.747 38.487 -0.099 0.000 0.980 36 N HN -0.029 nan 8.380 nan 0.000 0.486 37 S N 0.931 116.619 115.700 -0.020 0.000 3.430 37 S HA -0.216 4.256 4.470 0.002 0.000 0.442 37 S C -0.992 173.679 174.600 0.119 0.000 0.845 37 S CA 0.446 58.703 58.200 0.095 0.000 1.357 37 S CB -1.308 61.954 63.200 0.104 0.000 0.925 37 S HN 0.350 nan 8.310 nan 0.000 0.642 38 Y N 2.014 122.516 120.300 0.337 0.000 2.361 38 Y HA 0.551 5.102 4.550 0.002 0.000 0.332 38 Y C -1.571 174.654 175.900 0.541 0.000 1.101 38 Y CA -2.246 56.040 58.100 0.311 0.000 1.137 38 Y CB 0.943 39.479 38.460 0.126 0.000 1.207 38 Y HN 0.185 nan 8.280 nan 0.000 0.463 39 P HA 0.191 nan 4.420 nan 0.000 0.279 39 P C -1.149 176.358 177.300 0.345 0.000 1.252 39 P CA 0.002 63.421 63.100 0.531 0.000 0.811 39 P CB 1.554 33.544 31.700 0.484 0.000 1.035 40 H N -1.668 117.611 119.070 0.349 0.000 2.990 40 H HA 0.403 4.960 4.556 0.002 0.000 0.343 40 H C -0.580 174.908 175.328 0.266 0.000 1.270 40 H CA -1.177 55.036 56.048 0.276 0.000 1.118 40 H CB 0.681 30.518 29.762 0.124 0.000 1.861 40 H HN 0.144 nan 8.280 nan 0.000 0.544 41 K N 1.210 121.851 120.400 0.401 0.000 2.511 41 K HA -0.067 4.254 4.320 0.002 0.000 0.280 41 K C -1.007 175.687 176.600 0.156 0.000 1.008 41 K CA 0.421 56.755 56.287 0.079 0.000 1.050 41 K CB 0.090 32.577 32.500 -0.021 0.000 0.889 41 K HN 0.513 nan 8.250 nan 0.000 0.484 42 Y N 2.936 123.181 120.300 -0.091 0.000 2.356 42 Y HA 0.158 4.710 4.550 0.002 0.000 0.334 42 Y C 0.611 176.458 175.900 -0.088 0.000 0.958 42 Y CA -0.490 57.581 58.100 -0.048 0.000 1.196 42 Y CB 0.521 38.937 38.460 -0.074 0.000 1.137 42 Y HN 0.601 nan 8.280 nan 0.000 0.485 43 N N 3.494 121.754 118.700 -0.733 0.000 2.457 43 N HA -0.114 4.628 4.740 0.002 0.000 0.180 43 N C -0.094 174.960 175.510 -0.762 0.000 1.050 43 N CA 0.630 53.231 53.050 -0.749 0.000 0.906 43 N CB -0.066 37.785 38.487 -1.061 0.000 0.968 43 N HN 0.666 nan 8.380 nan 0.000 0.445 44 N N -0.648 117.334 118.700 -1.196 0.000 2.756 44 N HA -0.212 4.529 4.740 0.002 0.000 0.248 44 N C -0.477 174.815 175.510 -0.363 0.000 1.062 44 N CA 0.201 52.859 53.050 -0.653 0.000 0.696 44 N CB -1.518 36.898 38.487 -0.119 0.000 0.946 44 N HN 0.295 nan 8.380 nan 0.000 0.548 45 Y N -0.028 120.102 120.300 -0.283 0.000 2.333 45 Y HA -0.052 4.499 4.550 0.002 0.000 0.290 45 Y C 2.037 177.815 175.900 -0.203 0.000 1.144 45 Y CA 1.292 59.289 58.100 -0.173 0.000 1.228 45 Y CB -0.112 38.286 38.460 -0.104 0.000 0.985 45 Y HN 0.315 nan 8.280 nan 0.000 0.542 46 E N -0.549 119.562 120.200 -0.148 0.000 2.204 46 E HA 0.020 4.371 4.350 0.002 0.000 0.195 46 E C 1.796 178.080 176.600 -0.527 0.000 0.990 46 E CA 1.028 57.176 56.400 -0.420 0.000 0.821 46 E CB -0.460 28.702 29.700 -0.897 0.000 0.750 46 E HN 0.409 nan 8.360 nan 0.000 0.477 47 G N 0.192 108.726 108.800 -0.442 0.000 2.212 47 G HA2 -0.268 3.693 3.960 0.002 0.000 0.255 47 G HA3 -0.268 3.693 3.960 0.002 0.000 0.255 47 G C -0.313 174.374 174.900 -0.354 0.000 1.062 47 G CA -0.216 44.699 45.100 -0.308 0.000 0.815 47 G HN 0.098 nan 8.290 nan 0.000 0.497 48 F N 0.245 119.978 119.950 -0.362 0.000 2.506 48 F HA 0.342 4.870 4.527 0.002 0.000 0.351 48 F C 1.099 176.531 175.800 -0.614 0.000 1.136 48 F CA -0.665 56.986 58.000 -0.582 0.000 1.298 48 F CB 0.548 38.906 39.000 -1.070 0.000 1.145 48 F HN 0.019 nan 8.300 nan 0.000 0.593 49 D N 2.621 122.926 120.400 -0.158 0.000 2.619 49 D HA 0.148 4.789 4.640 0.002 0.000 0.224 49 D C -0.626 175.684 176.300 0.017 0.000 1.133 49 D CA 0.075 54.038 54.000 -0.063 0.000 1.017 49 D CB -0.572 40.234 40.800 0.010 0.000 1.077 49 D HN 0.033 nan 8.370 nan 0.000 0.503 50 F N 0.321 120.313 119.950 0.070 0.000 2.429 50 F HA 0.103 4.631 4.527 0.002 0.000 0.348 50 F C 1.946 177.792 175.800 0.077 0.000 1.109 50 F CA -0.638 57.379 58.000 0.028 0.000 1.232 50 F CB 1.074 40.030 39.000 -0.073 0.000 1.157 50 F HN 0.072 nan 8.300 nan 0.000 0.564 51 S N 0.469 116.333 115.700 0.273 0.000 2.527 51 S HA 0.074 4.545 4.470 0.002 0.000 0.222 51 S C 0.424 175.120 174.600 0.160 0.000 0.985 51 S CA 0.135 58.438 58.200 0.171 0.000 0.921 51 S CB -0.176 63.094 63.200 0.117 0.000 0.772 51 S HN 0.423 nan 8.310 nan 0.000 0.529 52 V N -0.908 119.126 119.914 0.200 0.000 2.850 52 V HA 0.666 4.787 4.120 0.002 0.000 0.315 52 V C -0.014 176.231 176.094 0.252 0.000 1.064 52 V CA -1.022 61.383 62.300 0.176 0.000 0.979 52 V CB 1.567 33.465 31.823 0.124 0.000 1.039 52 V HN 0.028 nan 8.190 nan 0.000 0.452 53 S N 2.114 117.891 115.700 0.128 0.000 2.585 53 S HA 0.438 4.910 4.470 0.002 0.000 0.273 53 S C 0.534 175.008 174.600 -0.211 0.000 1.339 53 S CA -0.034 58.182 58.200 0.028 0.000 1.028 53 S CB 0.928 64.127 63.200 -0.002 0.000 0.906 53 S HN 1.345 nan 8.310 nan 0.000 0.528 54 S N 2.335 117.753 115.700 -0.470 0.000 2.655 54 S HA 0.486 4.958 4.470 0.002 0.000 0.265 54 S C -2.475 171.872 174.600 -0.422 0.000 1.240 54 S CA -1.156 56.474 58.200 -0.951 0.000 0.986 54 S CB -0.471 62.248 63.200 -0.802 0.000 0.985 54 S HN 0.571 nan 8.310 nan 0.000 0.562 55 P HA 0.266 nan 4.420 nan 0.000 0.272 55 P C -1.412 175.454 177.300 -0.723 0.000 1.223 55 P CA -0.185 62.585 63.100 -0.551 0.000 0.784 55 P CB 0.105 31.584 31.700 -0.367 0.000 0.923 56 Y N 0.125 120.157 120.300 -0.447 0.000 2.487 56 Y HA 0.495 5.047 4.550 0.003 0.000 0.337 56 Y C 0.030 175.456 175.900 -0.791 0.000 1.076 56 Y CA -0.331 57.512 58.100 -0.429 0.000 1.115 56 Y CB 1.454 39.865 38.460 -0.081 0.000 1.235 56 Y HN 0.275 nan 8.280 nan 0.000 0.468 57 Y N -0.055 120.072 120.300 -0.288 0.000 2.442 57 Y HA 0.394 4.945 4.550 0.001 0.000 0.344 57 Y C -0.419 175.127 175.900 -0.591 0.000 0.976 57 Y CA -1.495 56.314 58.100 -0.484 0.000 1.040 57 Y CB 1.937 39.877 38.460 -0.867 0.000 1.228 57 Y HN 0.552 nan 8.280 nan 0.000 0.451 58 E N 2.935 123.055 120.200 -0.135 0.000 2.191 58 E HA 0.385 4.736 4.350 0.002 0.000 0.274 58 E C -1.472 175.164 176.600 0.060 0.000 0.948 58 E CA -0.840 55.464 56.400 -0.159 0.000 0.802 58 E CB 2.660 32.259 29.700 -0.169 0.000 1.137 58 E HN 0.714 nan 8.360 nan 0.000 0.397 59 W N 3.758 124.955 121.300 -0.172 0.000 3.097 59 W HA 0.334 4.996 4.660 0.003 0.000 0.335 59 W C -3.104 173.225 176.519 -0.316 0.000 1.114 59 W CA -2.409 54.861 57.345 -0.126 0.000 1.231 59 W CB 2.099 31.667 29.460 0.181 0.000 1.388 59 W HN 0.420 nan 8.180 nan 0.000 0.485 60 P HA 0.187 nan 4.420 nan 0.000 0.271 60 P C -0.655 176.177 177.300 -0.779 0.000 1.216 60 P CA 0.311 62.768 63.100 -1.071 0.000 0.776 60 P CB 1.218 32.020 31.700 -1.496 0.000 0.881 61 I N 3.376 123.660 120.570 -0.477 0.000 2.406 61 I HA 0.344 4.516 4.170 0.002 0.000 0.290 61 I C -1.192 174.788 176.117 -0.228 0.000 0.999 61 I CA -1.027 60.057 61.300 -0.360 0.000 1.124 61 I CB 0.818 38.497 38.000 -0.534 0.000 1.289 61 I HN 0.102 nan 8.210 nan 0.000 0.441 62 L N 6.513 127.694 121.223 -0.070 0.000 2.309 62 L HA 0.389 4.731 4.340 0.002 0.000 0.282 62 L C 1.407 178.421 176.870 0.241 0.000 1.036 62 L CA -0.511 54.372 54.840 0.071 0.000 0.806 62 L CB 1.878 43.970 42.059 0.056 0.000 1.220 62 L HN 0.747 nan 8.230 nan 0.000 0.429 63 S N -0.537 115.308 115.700 0.243 0.000 2.442 63 S HA -0.164 4.308 4.470 0.002 0.000 0.236 63 S C 1.780 176.437 174.600 0.096 0.000 1.007 63 S CA 0.959 59.258 58.200 0.166 0.000 0.965 63 S CB -0.305 62.915 63.200 0.034 0.000 0.773 63 S HN 0.815 nan 8.310 nan 0.000 0.504 64 S N 0.897 116.650 115.700 0.089 0.000 2.453 64 S HA 0.307 4.778 4.470 0.002 0.000 0.231 64 S C 1.832 176.474 174.600 0.069 0.000 1.005 64 S CA 0.826 59.063 58.200 0.061 0.000 0.949 64 S CB -0.952 62.278 63.200 0.051 0.000 0.774 64 S HN 1.517 nan 8.310 nan 0.000 0.510 65 G N 0.656 109.516 108.800 0.100 0.000 2.176 65 G HA2 -0.174 3.787 3.960 0.002 0.000 0.232 65 G HA3 -0.174 3.787 3.960 0.002 0.000 0.232 65 G C -0.380 174.567 174.900 0.079 0.000 0.986 65 G CA 0.104 45.262 45.100 0.097 0.000 0.643 65 G HN 0.548 nan 8.290 nan 0.000 0.522 66 D N 0.008 120.451 120.400 0.071 0.000 2.312 66 D HA 0.520 5.161 4.640 0.002 0.000 0.248 66 D C 0.685 177.037 176.300 0.087 0.000 1.086 66 D CA -0.248 53.791 54.000 0.065 0.000 0.948 66 D CB 1.809 42.637 40.800 0.048 0.000 1.162 66 D HN 0.101 nan 8.370 nan 0.000 0.446 67 V N 1.896 121.873 119.914 0.106 0.000 2.546 67 V HA -0.015 4.106 4.120 0.002 0.000 0.284 67 V C -0.021 176.179 176.094 0.176 0.000 1.050 67 V CA -0.637 61.774 62.300 0.185 0.000 0.981 67 V CB 0.579 32.528 31.823 0.209 0.000 0.990 67 V HN 0.392 nan 8.190 nan 0.000 0.474 68 Y N 4.412 124.729 120.300 0.028 0.000 2.721 68 Y HA 0.095 4.646 4.550 0.002 0.000 0.329 68 Y C 1.279 177.210 175.900 0.052 0.000 1.211 68 Y CA 0.790 58.805 58.100 -0.141 0.000 1.512 68 Y CB 0.865 38.923 38.460 -0.670 0.000 1.249 68 Y HN 0.729 nan 8.280 nan 0.000 0.549 69 S N 2.992 118.312 115.700 -0.634 0.000 2.900 69 S HA 0.618 5.090 4.470 0.002 0.000 0.253 69 S C 0.250 174.517 174.600 -0.555 0.000 1.029 69 S CA -0.001 57.965 58.200 -0.391 0.000 1.096 69 S CB -0.103 63.011 63.200 -0.144 0.000 1.067 69 S HN 1.522 nan 8.310 nan 0.000 0.610 70 G N -0.596 107.481 108.800 -1.204 0.000 2.357 70 G HA2 0.488 4.449 3.960 0.002 0.000 0.643 70 G HA3 0.488 4.449 3.960 0.002 0.000 0.643 70 G C 0.104 174.827 174.900 -0.295 0.000 1.358 70 G CA -0.125 44.627 45.100 -0.579 0.000 0.986 70 G HN 1.855 nan 8.290 nan 0.000 0.620 71 G N -0.952 107.863 108.800 0.025 0.000 2.632 71 G HA2 0.276 4.237 3.960 0.002 0.000 0.224 71 G HA3 0.276 4.237 3.960 0.002 0.000 0.224 71 G C 0.635 175.677 174.900 0.237 0.000 1.341 71 G CA 0.782 45.943 45.100 0.101 0.000 0.880 71 G HN 2.320 nan 8.290 nan 0.000 0.566 72 S N 1.663 117.464 115.700 0.167 0.000 2.525 72 S HA 0.420 4.891 4.470 0.002 0.000 0.285 72 S C 0.008 174.718 174.600 0.183 0.000 1.283 72 S CA 0.153 58.446 58.200 0.155 0.000 1.072 72 S CB 0.827 64.082 63.200 0.091 0.000 0.867 72 S HN 0.646 nan 8.310 nan 0.000 0.492 73 P HA 0.225 nan 4.420 nan 0.000 0.245 73 P C 0.905 178.098 177.300 -0.178 0.000 1.206 73 P CA 0.621 63.554 63.100 -0.278 0.000 0.781 73 P CB -0.501 30.831 31.700 -0.614 0.000 0.994 74 G N 0.711 109.493 108.800 -0.029 0.000 2.642 74 G HA2 -0.134 3.827 3.960 0.002 0.000 0.231 74 G HA3 -0.134 3.827 3.960 0.002 0.000 0.231 74 G C 0.719 175.650 174.900 0.052 0.000 1.338 74 G CA -0.107 44.999 45.100 0.011 0.000 0.883 74 G HN 0.343 nan 8.290 nan 0.000 0.570 75 A N -0.820 122.052 122.820 0.087 0.000 2.303 75 A HA 0.472 4.793 4.320 0.002 0.000 0.217 75 A C 0.587 178.242 177.584 0.119 0.000 1.205 75 A CA 1.390 53.533 52.037 0.176 0.000 0.875 75 A CB 0.140 19.242 19.000 0.171 0.000 0.910 75 A HN 0.622 nan 8.150 nan 0.000 0.501 76 D N 0.689 121.106 120.400 0.029 0.000 2.181 76 D HA 0.572 5.213 4.640 0.002 0.000 0.248 76 D C -0.154 176.020 176.300 -0.209 0.000 1.020 76 D CA -0.079 53.893 54.000 -0.047 0.000 0.891 76 D CB 1.088 41.900 40.800 0.020 0.000 1.187 76 D HN 0.070 nan 8.370 nan 0.000 0.443 77 R N 0.260 120.590 120.500 -0.284 0.000 2.698 77 R HA 0.495 4.836 4.340 0.002 0.000 0.275 77 R C -0.825 175.239 176.300 -0.394 0.000 1.001 77 R CA -0.980 54.891 56.100 -0.382 0.000 0.896 77 R CB 1.753 31.777 30.300 -0.461 0.000 1.218 77 R HN 0.335 nan 8.270 nan 0.000 0.462 78 V N -1.005 118.732 119.914 -0.294 0.000 2.483 78 V HA 0.675 4.796 4.120 0.002 0.000 0.295 78 V C -0.057 175.910 176.094 -0.212 0.000 1.035 78 V CA -0.785 61.367 62.300 -0.247 0.000 0.896 78 V CB 1.880 33.642 31.823 -0.101 0.000 0.986 78 V HN 0.362 nan 8.190 nan 0.000 0.447 79 V N 6.590 126.298 119.914 -0.344 0.000 2.384 79 V HA 0.643 4.764 4.120 0.002 0.000 0.287 79 V C -0.209 175.732 176.094 -0.256 0.000 1.020 79 V CA -0.254 61.786 62.300 -0.434 0.000 0.850 79 V CB 0.832 32.217 31.823 -0.731 0.000 0.987 79 V HN 0.956 nan 8.190 nan 0.000 0.436 80 F N 3.317 123.211 119.950 -0.094 0.000 2.618 80 F HA 0.875 5.403 4.527 0.001 0.000 0.332 80 F C -0.132 175.747 175.800 0.131 0.000 1.061 80 F CA -1.110 56.870 58.000 -0.032 0.000 0.974 80 F CB 1.243 40.224 39.000 -0.030 0.000 1.310 80 F HN 0.474 nan 8.300 nan 0.000 0.491 81 N N -0.453 118.459 118.700 0.353 0.000 2.879 81 N HA 0.254 4.996 4.740 0.002 0.000 0.329 81 N C 0.418 176.182 175.510 0.423 0.000 1.337 81 N CA -0.482 52.740 53.050 0.287 0.000 0.844 81 N CB 0.234 38.801 38.487 0.134 0.000 1.236 81 N HN 0.721 nan 8.380 nan 0.000 0.601 82 E N -0.616 119.782 120.200 0.331 0.000 2.160 82 E HA -0.080 4.271 4.350 0.002 0.000 0.195 82 E C 0.203 177.015 176.600 0.353 0.000 0.991 82 E CA 1.408 58.042 56.400 0.389 0.000 0.810 82 E CB -0.489 29.375 29.700 0.272 0.000 0.742 82 E HN 0.700 nan 8.360 nan 0.000 0.466 83 N N 0.197 119.000 118.700 0.171 0.000 2.313 83 N HA 0.020 4.762 4.740 0.002 0.000 0.207 83 N C -0.308 175.089 175.510 -0.189 0.000 1.141 83 N CA 0.211 53.282 53.050 0.035 0.000 0.830 83 N CB 0.213 38.713 38.487 0.022 0.000 1.008 83 N HN 0.029 nan 8.380 nan 0.000 0.481 84 N N 1.466 119.967 118.700 -0.332 0.000 2.754 84 N HA -0.215 4.526 4.740 0.002 0.000 0.248 84 N C -1.278 174.060 175.510 -0.286 0.000 1.093 84 N CA 0.729 53.370 53.050 -0.682 0.000 0.699 84 N CB -1.082 36.598 38.487 -1.345 0.000 1.016 84 N HN 0.453 nan 8.380 nan 0.000 0.552 85 Q N 0.129 119.879 119.800 -0.083 0.000 2.256 85 Q HA 0.408 4.749 4.340 0.002 0.000 0.257 85 Q C -0.135 175.861 176.000 -0.007 0.000 0.936 85 Q CA -1.023 54.753 55.803 -0.045 0.000 0.903 85 Q CB 1.598 30.333 28.738 -0.006 0.000 1.263 85 Q HN 0.325 nan 8.270 nan 0.000 0.440 86 L N 2.079 123.275 121.223 -0.045 0.000 2.418 86 L HA 0.179 4.520 4.340 0.002 0.000 0.274 86 L C 0.443 177.228 176.870 -0.141 0.000 1.135 86 L CA 0.691 55.484 54.840 -0.077 0.000 0.870 86 L CB 0.610 42.616 42.059 -0.088 0.000 1.154 86 L HN 0.845 nan 8.230 nan 0.000 0.462 87 A N 3.769 126.411 122.820 -0.296 0.000 1.943 87 A HA 0.642 4.964 4.320 0.002 0.000 0.213 87 A C 0.980 178.152 177.584 -0.686 0.000 1.181 87 A CA 0.880 52.545 52.037 -0.620 0.000 0.653 87 A CB -0.458 17.844 19.000 -1.163 0.000 0.833 87 A HN 1.056 nan 8.150 nan 0.000 0.451 88 G N -2.671 105.788 108.800 -0.568 0.000 2.320 88 G HA2 0.428 4.389 3.960 0.002 0.000 0.297 88 G HA3 0.428 4.389 3.960 0.002 0.000 0.297 88 G C -1.773 172.861 174.900 -0.442 0.000 1.344 88 G CA -0.030 44.844 45.100 -0.376 0.000 0.851 88 G HN 0.592 nan 8.290 nan 0.000 0.567 89 V N 1.210 120.883 119.914 -0.401 0.000 2.444 89 V HA 0.706 4.827 4.120 0.002 0.000 0.294 89 V C 0.395 176.292 176.094 -0.328 0.000 1.022 89 V CA -0.533 61.503 62.300 -0.440 0.000 0.850 89 V CB 0.940 32.404 31.823 -0.598 0.000 0.992 89 V HN 0.954 nan 8.190 nan 0.000 0.426 90 I N 1.412 121.755 120.570 -0.378 0.000 3.067 90 I HA 0.969 5.140 4.170 0.002 0.000 0.312 90 I C -0.463 175.573 176.117 -0.134 0.000 1.073 90 I CA -0.516 60.594 61.300 -0.317 0.000 1.016 90 I CB 2.663 40.338 38.000 -0.541 0.000 1.227 90 I HN 0.568 nan 8.210 nan 0.000 0.456 91 T N -0.428 114.184 114.554 0.098 0.000 2.889 91 T HA 0.384 4.735 4.350 0.002 0.000 0.315 91 T C 0.066 174.927 174.700 0.269 0.000 1.291 91 T CA -0.383 61.828 62.100 0.186 0.000 1.028 91 T CB 1.280 70.221 68.868 0.122 0.000 1.235 91 T HN 0.730 nan 8.240 nan 0.000 0.491 92 H N 1.583 120.770 119.070 0.196 0.000 2.535 92 H HA 0.173 4.730 4.556 0.002 0.000 0.273 92 H C 0.778 176.121 175.328 0.025 0.000 0.983 92 H CA 0.636 56.672 56.048 -0.021 0.000 1.238 92 H CB 0.077 29.771 29.762 -0.113 0.000 1.412 92 H HN 0.485 nan 8.280 nan 0.000 0.562 93 T N 0.432 115.091 114.554 0.173 0.000 2.829 93 T HA 0.249 4.600 4.350 0.002 0.000 0.293 93 T C 1.170 175.930 174.700 0.099 0.000 0.970 93 T CA 0.882 63.049 62.100 0.113 0.000 1.168 93 T CB 0.373 69.298 68.868 0.095 0.000 0.911 93 T HN 0.621 nan 8.240 nan 0.000 0.535 94 G N 2.084 110.929 108.800 0.076 0.000 2.143 94 G HA2 -0.004 3.957 3.960 0.002 0.000 0.249 94 G HA3 -0.004 3.957 3.960 0.002 0.000 0.249 94 G C 0.094 175.041 174.900 0.078 0.000 0.981 94 G CA -0.130 45.011 45.100 0.068 0.000 0.665 94 G HN 1.174 nan 8.290 nan 0.000 0.528 95 A N -0.031 122.841 122.820 0.086 0.000 2.365 95 A HA 0.891 5.212 4.320 0.002 0.000 0.318 95 A C 0.437 178.050 177.584 0.050 0.000 1.091 95 A CA 0.594 52.684 52.037 0.088 0.000 0.763 95 A CB 1.228 20.308 19.000 0.134 0.000 1.248 95 A HN 1.844 nan 8.150 nan 0.000 0.442 96 S N 1.706 117.427 115.700 0.034 0.000 2.564 96 S HA 0.549 5.020 4.470 0.002 0.000 0.278 96 S C 1.081 175.673 174.600 -0.014 0.000 1.333 96 S CA 0.253 58.458 58.200 0.008 0.000 1.048 96 S CB 0.556 63.760 63.200 0.006 0.000 0.900 96 S HN 2.644 nan 8.310 nan 0.000 0.505 97 G N 2.967 111.744 108.800 -0.038 0.000 2.622 97 G HA2 -0.336 3.625 3.960 0.002 0.000 0.307 97 G HA3 -0.336 3.625 3.960 0.002 0.000 0.307 97 G C 0.350 175.169 174.900 -0.135 0.000 1.226 97 G CA 0.429 45.487 45.100 -0.070 0.000 0.997 97 G HN 0.802 nan 8.290 nan 0.000 0.551 98 N N 2.412 121.032 118.700 -0.133 0.000 2.279 98 N HA 0.107 4.848 4.740 0.002 0.000 0.226 98 N C 0.315 175.767 175.510 -0.096 0.000 1.126 98 N CA -0.085 52.828 53.050 -0.228 0.000 0.846 98 N CB -0.116 38.280 38.487 -0.153 0.000 1.050 98 N HN 0.408 nan 8.380 nan 0.000 0.502 99 N N 0.304 118.988 118.700 -0.027 0.000 2.381 99 N HA 0.253 4.994 4.740 0.002 0.000 0.254 99 N C -0.373 175.131 175.510 -0.009 0.000 1.264 99 N CA 0.329 53.404 53.050 0.041 0.000 0.942 99 N CB 0.586 39.120 38.487 0.077 0.000 1.190 99 N HN -0.084 nan 8.380 nan 0.000 0.495 100 F N -0.740 119.373 119.950 0.271 0.000 2.579 100 F HA 0.542 5.071 4.527 0.003 0.000 0.324 100 F C 0.269 176.291 175.800 0.370 0.000 1.058 100 F CA -0.856 57.298 58.000 0.257 0.000 0.944 100 F CB 1.492 40.661 39.000 0.283 0.000 1.245 100 F HN 0.118 nan 8.300 nan 0.000 0.477 101 V N -1.904 118.319 119.914 0.515 0.000 3.078 101 V HA 0.591 4.713 4.120 0.002 0.000 0.311 101 V C -0.790 175.375 176.094 0.118 0.000 1.138 101 V CA -1.149 61.383 62.300 0.388 0.000 1.007 101 V CB 1.740 33.701 31.823 0.230 0.000 1.045 101 V HN 0.746 nan 8.190 nan 0.000 0.432 102 E N 0.633 120.789 120.200 -0.073 0.000 2.366 102 E HA 0.349 4.700 4.350 0.002 0.000 0.266 102 E C -0.753 175.819 176.600 -0.046 0.000 1.051 102 E CA -0.437 55.823 56.400 -0.233 0.000 0.884 102 E CB 1.405 30.924 29.700 -0.302 0.000 1.006 102 E HN 0.828 nan 8.360 nan 0.000 0.417 103 c N 2.703 121.290 118.600 -0.023 0.000 2.527 103 c HA 0.195 4.767 4.570 0.002 0.000 0.396 103 c C 1.195 175.343 174.090 0.096 0.000 1.289 103 c CA -0.593 55.779 56.329 0.072 0.000 2.047 103 c CB -0.359 42.227 42.510 0.126 0.000 2.568 103 c HN 0.722 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.600 114.554 0.076 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.126 62.100 0.043 0.000 1.349 104 T CB 0.000 68.883 68.868 0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658