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 8rnt_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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 1.151 119.734 118.600 -0.029 0.000 2.330 2 c HA 0.516 5.090 4.570 0.007 0.000 0.344 2 c C 1.103 175.165 174.090 -0.047 0.000 1.273 2 c CA -0.368 55.950 56.329 -0.018 0.000 1.879 2 c CB 0.470 42.967 42.510 -0.022 0.000 2.376 2 c HN 0.854 nan 8.230 nan 0.000 0.534 3 D N 0.098 120.477 120.400 -0.035 0.000 2.234 3 D HA 0.028 4.672 4.640 0.007 0.000 0.205 3 D C -0.362 175.655 176.300 -0.473 0.000 0.962 3 D CA 1.548 55.412 54.000 -0.227 0.000 0.855 3 D CB 0.250 40.949 40.800 -0.168 0.000 0.951 3 D HN 0.668 nan 8.370 nan 0.000 0.500 4 Y N -0.795 119.543 120.300 0.064 0.000 2.470 4 Y HA 0.299 4.851 4.550 0.004 0.000 0.341 4 Y C -0.318 175.629 175.900 0.078 0.000 1.021 4 Y CA -0.839 57.306 58.100 0.075 0.000 1.025 4 Y CB 2.245 40.779 38.460 0.124 0.000 1.266 4 Y HN -0.436 nan 8.280 nan 0.000 0.448 5 T N 2.330 116.994 114.554 0.184 0.000 2.815 5 T HA 0.379 4.733 4.350 0.007 0.000 0.289 5 T C -1.073 173.685 174.700 0.097 0.000 1.000 5 T CA -0.425 61.724 62.100 0.082 0.000 0.958 5 T CB 0.164 69.042 68.868 0.017 0.000 0.944 5 T HN 0.650 nan 8.240 nan 0.000 0.442 6 c N 4.146 122.801 118.600 0.092 0.000 2.250 6 c HA 0.775 5.349 4.570 0.007 0.000 0.319 6 c C 1.596 175.716 174.090 0.050 0.000 1.124 6 c CA -0.034 56.356 56.329 0.102 0.000 1.527 6 c CB -0.931 41.700 42.510 0.203 0.000 2.001 6 c HN 1.291 nan 8.230 nan 0.000 0.435 7 G N 3.902 112.723 108.800 0.036 0.000 2.557 7 G HA2 -0.288 3.676 3.960 0.007 0.000 0.292 7 G HA3 -0.288 3.676 3.960 0.007 0.000 0.292 7 G C 0.862 175.760 174.900 -0.003 0.000 1.162 7 G CA 0.579 45.692 45.100 0.021 0.000 0.964 7 G HN 1.194 nan 8.290 nan 0.000 0.541 8 S N 0.839 116.529 115.700 -0.017 0.000 2.568 8 S HA 0.374 4.849 4.470 0.007 0.000 0.232 8 S C 0.348 174.896 174.600 -0.085 0.000 0.975 8 S CA 0.204 58.380 58.200 -0.039 0.000 0.949 8 S CB 0.296 63.479 63.200 -0.029 0.000 0.829 8 S HN 0.602 nan 8.310 nan 0.000 0.479 9 N N 1.565 120.197 118.700 -0.112 0.000 2.498 9 N HA 0.383 5.127 4.740 0.007 0.000 0.287 9 N C -1.179 174.076 175.510 -0.426 0.000 1.097 9 N CA -0.366 52.518 53.050 -0.276 0.000 0.973 9 N CB 1.488 39.811 38.487 -0.273 0.000 1.153 9 N HN 0.317 nan 8.380 nan 0.000 0.472 10 c N 3.558 121.847 118.600 -0.518 0.000 2.379 10 c HA 0.637 5.211 4.570 0.007 0.000 0.323 10 c C -1.263 172.501 174.090 -0.544 0.000 1.262 10 c CA -0.527 55.570 56.329 -0.386 0.000 1.581 10 c CB -1.149 41.247 42.510 -0.190 0.000 2.221 10 c HN 0.613 nan 8.230 nan 0.000 0.497 11 Y N 3.170 123.516 120.300 0.077 0.000 2.499 11 Y HA 0.580 5.132 4.550 0.003 0.000 0.347 11 Y C 0.644 176.623 175.900 0.132 0.000 0.987 11 Y CA -0.501 57.657 58.100 0.096 0.000 1.044 11 Y CB 1.839 40.360 38.460 0.103 0.000 1.245 11 Y HN 0.748 nan 8.280 nan 0.000 0.461 12 S N -0.516 115.353 115.700 0.281 0.000 2.713 12 S HA 0.332 4.806 4.470 0.007 0.000 0.283 12 S C 0.782 175.520 174.600 0.230 0.000 1.161 12 S CA -0.472 57.844 58.200 0.193 0.000 0.999 12 S CB 1.570 64.841 63.200 0.118 0.000 1.039 12 S HN 0.609 nan 8.310 nan 0.000 0.548 13 S N 1.363 117.174 115.700 0.184 0.000 2.400 13 S HA -0.148 4.326 4.470 0.007 0.000 0.232 13 S C 2.248 176.913 174.600 0.109 0.000 1.025 13 S CA 1.636 59.944 58.200 0.181 0.000 0.993 13 S CB -0.799 62.466 63.200 0.109 0.000 0.808 13 S HN 0.927 nan 8.310 nan 0.000 0.478 14 S N 1.963 117.714 115.700 0.085 0.000 2.368 14 S HA -0.151 4.323 4.470 0.007 0.000 0.225 14 S C 1.395 176.031 174.600 0.059 0.000 1.030 14 S CA 1.227 59.462 58.200 0.058 0.000 0.999 14 S CB -0.529 62.699 63.200 0.048 0.000 0.844 14 S HN 0.366 nan 8.310 nan 0.000 0.459 15 D N 1.412 121.865 120.400 0.088 0.000 2.144 15 D HA -0.018 4.626 4.640 0.007 0.000 0.199 15 D C 2.156 178.456 176.300 0.000 0.000 0.984 15 D CA 1.004 55.052 54.000 0.081 0.000 0.834 15 D CB -0.445 40.464 40.800 0.182 0.000 0.955 15 D HN 0.346 nan 8.370 nan 0.000 0.465 16 V N 0.798 120.705 119.914 -0.012 0.000 2.307 16 V HA -0.198 3.926 4.120 0.007 0.000 0.245 16 V C 2.544 178.606 176.094 -0.052 0.000 1.045 16 V CA 1.539 63.776 62.300 -0.106 0.000 1.024 16 V CB -0.514 31.206 31.823 -0.172 0.000 0.651 16 V HN 0.129 nan 8.190 nan 0.000 0.449 17 S N -0.190 115.499 115.700 -0.017 0.000 2.370 17 S HA -0.227 4.247 4.470 0.007 0.000 0.226 17 S C 2.080 176.665 174.600 -0.025 0.000 1.033 17 S CA 2.119 60.304 58.200 -0.025 0.000 1.011 17 S CB -0.445 62.749 63.200 -0.010 0.000 0.852 17 S HN 0.704 nan 8.310 nan 0.000 0.457 18 T N 2.253 116.807 114.554 0.001 0.000 2.708 18 T HA -0.029 4.326 4.350 0.007 0.000 0.266 18 T C 2.163 176.890 174.700 0.044 0.000 1.037 18 T CA 1.269 63.380 62.100 0.018 0.000 1.146 18 T CB -0.546 68.346 68.868 0.040 0.000 0.865 18 T HN 0.461 nan 8.240 nan 0.000 0.435 19 A N 1.198 124.063 122.820 0.075 0.000 1.877 19 A HA -0.169 4.155 4.320 0.007 0.000 0.216 19 A C 2.295 179.961 177.584 0.136 0.000 1.186 19 A CA 1.916 54.087 52.037 0.223 0.000 0.620 19 A CB -0.825 18.287 19.000 0.186 0.000 0.822 19 A HN 0.567 nan 8.150 nan 0.000 0.443 20 Q N -0.499 119.312 119.800 0.019 0.000 2.096 20 Q HA -0.159 4.185 4.340 0.007 0.000 0.204 20 Q C 2.180 177.989 176.000 -0.319 0.000 0.982 20 Q CA 1.694 57.415 55.803 -0.138 0.000 0.850 20 Q CB -0.368 28.299 28.738 -0.117 0.000 0.901 20 Q HN 0.603 nan 8.270 nan 0.000 0.422 21 A N 0.794 123.497 122.820 -0.195 0.000 1.883 21 A HA -0.177 4.148 4.320 0.007 0.000 0.217 21 A C 2.283 179.728 177.584 -0.230 0.000 1.186 21 A CA 1.905 53.830 52.037 -0.187 0.000 0.624 21 A CB -1.056 17.880 19.000 -0.107 0.000 0.822 21 A HN 0.580 nan 8.150 nan 0.000 0.444 22 A N -0.694 121.992 122.820 -0.223 0.000 1.873 22 A HA 0.160 4.484 4.320 0.007 0.000 0.215 22 A C 2.429 179.597 177.584 -0.693 0.000 1.186 22 A CA 1.912 53.784 52.037 -0.274 0.000 0.616 22 A CB -1.367 17.614 19.000 -0.032 0.000 0.823 22 A HN 0.736 nan 8.150 nan 0.000 0.442 23 G N -2.097 106.002 108.800 -1.169 0.000 2.402 23 G HA2 -0.231 3.733 3.960 0.007 0.000 0.216 23 G HA3 -0.231 3.733 3.960 0.007 0.000 0.216 23 G C 1.562 176.026 174.900 -0.727 0.000 1.162 23 G CA 1.178 45.380 45.100 -1.497 0.000 0.777 23 G HN 0.530 nan 8.290 nan 0.000 0.539 24 Y N 1.364 121.091 120.300 -0.954 0.000 2.242 24 Y HA -0.060 4.494 4.550 0.007 0.000 0.291 24 Y C 2.742 178.429 175.900 -0.355 0.000 1.137 24 Y CA 1.960 59.597 58.100 -0.772 0.000 1.181 24 Y CB 0.046 38.029 38.460 -0.795 0.000 0.989 24 Y HN 0.164 nan 8.280 nan 0.000 0.527 25 K N 0.214 120.439 120.400 -0.291 0.000 2.057 25 K HA -0.129 4.196 4.320 0.007 0.000 0.207 25 K C 1.749 178.190 176.600 -0.265 0.000 1.049 25 K CA 1.440 57.593 56.287 -0.224 0.000 0.931 25 K CB -0.783 31.624 32.500 -0.156 0.000 0.714 25 K HN 0.298 nan 8.250 nan 0.000 0.440 26 L N 0.541 121.588 121.223 -0.293 0.000 2.083 26 L HA -0.111 4.234 4.340 0.007 0.000 0.209 26 L C 2.294 179.040 176.870 -0.208 0.000 1.083 26 L CA 1.960 56.677 54.840 -0.205 0.000 0.752 26 L CB -1.208 40.734 42.059 -0.195 0.000 0.899 26 L HN 0.455 nan 8.230 nan 0.000 0.433 27 H N 0.082 118.925 119.070 -0.378 0.000 2.290 27 H HA -0.172 4.389 4.556 0.008 0.000 0.298 27 H C 2.108 177.180 175.328 -0.426 0.000 1.087 27 H CA 2.216 58.002 56.048 -0.437 0.000 1.291 27 H CB 0.098 29.473 29.762 -0.645 0.000 1.369 27 H HN 0.422 nan 8.280 nan 0.000 0.492 28 E N -0.472 119.357 120.200 -0.619 0.000 2.118 28 E HA -0.158 4.196 4.350 0.007 0.000 0.195 28 E C 1.237 177.652 176.600 -0.308 0.000 0.992 28 E CA 1.244 57.369 56.400 -0.459 0.000 0.804 28 E CB 0.035 29.569 29.700 -0.276 0.000 0.741 28 E HN 0.616 nan 8.360 nan 0.000 0.458 29 D N -0.785 119.469 120.400 -0.243 0.000 2.349 29 D HA 0.035 4.679 4.640 0.007 0.000 0.224 29 D C 0.891 177.107 176.300 -0.139 0.000 1.029 29 D CA 0.791 54.697 54.000 -0.157 0.000 0.879 29 D CB 0.327 41.058 40.800 -0.114 0.000 0.906 29 D HN 0.274 nan 8.370 nan 0.000 0.528 30 G N 1.290 109.978 108.800 -0.186 0.000 2.221 30 G HA2 -0.293 3.671 3.960 0.007 0.000 0.265 30 G HA3 -0.293 3.671 3.960 0.007 0.000 0.265 30 G C 0.122 174.988 174.900 -0.057 0.000 1.041 30 G CA 0.507 45.528 45.100 -0.132 0.000 0.807 30 G HN 0.333 nan 8.290 nan 0.000 0.502 31 E N -0.115 120.058 120.200 -0.046 0.000 2.299 31 E HA 0.837 5.191 4.350 0.007 0.000 0.265 31 E C 0.374 177.019 176.600 0.075 0.000 0.911 31 E CA 0.129 56.536 56.400 0.012 0.000 0.789 31 E CB 1.549 31.248 29.700 -0.002 0.000 1.246 31 E HN 0.599 nan 8.360 nan 0.000 0.427 32 T N -0.875 113.750 114.554 0.118 0.000 2.883 32 T HA 0.764 5.118 4.350 0.007 0.000 0.296 32 T C -0.574 174.270 174.700 0.239 0.000 1.117 32 T CA -0.489 61.740 62.100 0.215 0.000 1.006 32 T CB 0.912 69.906 68.868 0.210 0.000 1.191 32 T HN 0.653 nan 8.240 nan 0.000 0.508 33 V N -2.353 117.781 119.914 0.367 0.000 3.007 33 V HA 1.008 5.133 4.120 0.007 0.000 0.311 33 V C 0.309 176.641 176.094 0.397 0.000 1.120 33 V CA -0.081 62.405 62.300 0.309 0.000 0.980 33 V CB 0.741 32.716 31.823 0.254 0.000 1.033 33 V HN 2.258 nan 8.190 nan 0.000 0.429 34 G N 1.869 110.826 108.800 0.261 0.000 2.690 34 G HA2 -0.039 3.925 3.960 0.007 0.000 0.686 34 G HA3 -0.039 3.925 3.960 0.007 0.000 0.686 34 G C 0.286 175.334 174.900 0.246 0.000 1.277 34 G CA -0.018 45.286 45.100 0.341 0.000 0.799 34 G HN 1.426 nan 8.290 nan 0.000 0.613 35 S N 0.045 115.877 115.700 0.219 0.000 2.399 35 S HA -0.100 4.374 4.470 0.007 0.000 0.231 35 S C 1.817 176.489 174.600 0.121 0.000 1.022 35 S CA 1.919 60.205 58.200 0.144 0.000 0.983 35 S CB -0.186 63.090 63.200 0.127 0.000 0.803 35 S HN 0.633 nan 8.310 nan 0.000 0.480 36 N N 0.849 119.636 118.700 0.145 0.000 2.276 36 N HA 0.222 4.966 4.740 0.007 0.000 0.212 36 N C -0.646 174.808 175.510 -0.094 0.000 1.127 36 N CA -0.058 53.008 53.050 0.026 0.000 0.834 36 N CB 0.375 38.898 38.487 0.061 0.000 1.014 36 N HN -0.026 nan 8.380 nan 0.000 0.491 37 S N 0.840 116.578 115.700 0.064 0.000 3.275 37 S HA -0.236 4.238 4.470 0.007 0.000 0.385 37 S C -0.874 173.791 174.600 0.107 0.000 0.887 37 S CA 0.505 58.781 58.200 0.127 0.000 1.346 37 S CB -1.303 61.962 63.200 0.109 0.000 0.955 37 S HN 0.352 nan 8.310 nan 0.000 0.587 38 Y N 2.000 122.500 120.300 0.332 0.000 2.387 38 Y HA 0.531 5.086 4.550 0.007 0.000 0.330 38 Y C -1.816 174.422 175.900 0.563 0.000 1.133 38 Y CA -2.235 56.055 58.100 0.316 0.000 1.152 38 Y CB 1.014 39.570 38.460 0.160 0.000 1.215 38 Y HN 0.181 nan 8.280 nan 0.000 0.466 39 P HA 0.168 nan 4.420 nan 0.000 0.276 39 P C -1.097 176.407 177.300 0.339 0.000 1.244 39 P CA 0.110 63.541 63.100 0.551 0.000 0.801 39 P CB 1.146 33.111 31.700 0.441 0.000 1.006 40 H N -1.550 117.741 119.070 0.367 0.000 2.990 40 H HA 0.434 4.994 4.556 0.007 0.000 0.343 40 H C -0.596 174.911 175.328 0.299 0.000 1.270 40 H CA -1.201 55.010 56.048 0.273 0.000 1.118 40 H CB 0.841 30.656 29.762 0.090 0.000 1.861 40 H HN 0.151 nan 8.280 nan 0.000 0.544 41 K N 1.059 121.720 120.400 0.435 0.000 2.485 41 K HA -0.021 4.304 4.320 0.007 0.000 0.277 41 K C -1.074 175.664 176.600 0.230 0.000 0.990 41 K CA 0.291 56.653 56.287 0.125 0.000 0.994 41 K CB 0.336 32.871 32.500 0.059 0.000 0.906 41 K HN 0.533 nan 8.250 nan 0.000 0.488 42 Y N 3.368 123.667 120.300 -0.002 0.000 2.341 42 Y HA 0.257 4.810 4.550 0.006 0.000 0.338 42 Y C -0.609 175.360 175.900 0.114 0.000 0.965 42 Y CA -0.817 57.333 58.100 0.083 0.000 1.108 42 Y CB 1.039 39.490 38.460 -0.015 0.000 1.180 42 Y HN 0.461 nan 8.280 nan 0.000 0.458 43 N N 4.806 123.168 118.700 -0.563 0.000 2.408 43 N HA 0.079 4.823 4.740 0.007 0.000 0.280 43 N C -0.998 174.075 175.510 -0.728 0.000 1.002 43 N CA -0.489 52.340 53.050 -0.368 0.000 0.907 43 N CB 1.363 39.814 38.487 -0.060 0.000 1.161 43 N HN 0.662 nan 8.380 nan 0.000 0.488 44 N N 2.040 120.509 118.700 -0.385 0.000 3.243 44 N HA -0.033 4.712 4.740 0.007 0.000 0.310 44 N C 0.723 176.044 175.510 -0.315 0.000 1.313 44 N CA -0.248 52.591 53.050 -0.351 0.000 1.204 44 N CB -0.436 38.071 38.487 0.034 0.000 1.483 44 N HN 0.515 nan 8.380 nan 0.000 0.553 45 Y N -1.119 119.034 120.300 -0.244 0.000 2.509 45 Y HA 0.193 4.749 4.550 0.010 0.000 0.293 45 Y C 1.259 177.024 175.900 -0.225 0.000 1.133 45 Y CA 0.543 58.537 58.100 -0.176 0.000 1.283 45 Y CB -0.018 38.370 38.460 -0.120 0.000 1.001 45 Y HN 0.123 nan 8.280 nan 0.000 0.555 46 E N 1.005 120.782 120.200 -0.706 0.000 2.427 46 E HA 0.069 4.424 4.350 0.007 0.000 0.196 46 E C 1.566 177.795 176.600 -0.619 0.000 1.028 46 E CA 0.788 56.791 56.400 -0.660 0.000 0.864 46 E CB -0.239 28.733 29.700 -1.214 0.000 0.813 46 E HN 0.706 nan 8.360 nan 0.000 0.514 47 G N 1.977 110.457 108.800 -0.534 0.000 2.225 47 G HA2 -0.266 3.698 3.960 0.007 0.000 0.264 47 G HA3 -0.266 3.698 3.960 0.007 0.000 0.264 47 G C -0.102 174.581 174.900 -0.362 0.000 1.060 47 G CA -0.110 44.781 45.100 -0.349 0.000 0.833 47 G HN 0.084 nan 8.290 nan 0.000 0.498 48 F N 0.259 119.946 119.950 -0.439 0.000 2.553 48 F HA 0.334 4.865 4.527 0.006 0.000 0.356 48 F C 1.093 176.509 175.800 -0.640 0.000 1.142 48 F CA -0.897 56.737 58.000 -0.609 0.000 1.322 48 F CB 0.533 38.978 39.000 -0.924 0.000 1.126 48 F HN 0.095 nan 8.300 nan 0.000 0.599 49 D N 2.675 122.975 120.400 -0.168 0.000 2.551 49 D HA 0.128 4.772 4.640 0.007 0.000 0.223 49 D C -0.971 175.339 176.300 0.017 0.000 1.144 49 D CA -0.029 53.927 54.000 -0.074 0.000 1.025 49 D CB -0.764 40.035 40.800 -0.003 0.000 1.085 49 D HN 0.042 nan 8.370 nan 0.000 0.506 50 F N 0.562 120.544 119.950 0.052 0.000 2.394 50 F HA 0.176 4.707 4.527 0.006 0.000 0.340 50 F C 1.874 177.716 175.800 0.070 0.000 1.105 50 F CA -1.389 56.623 58.000 0.019 0.000 1.124 50 F CB 1.479 40.436 39.000 -0.072 0.000 1.145 50 F HN 0.175 nan 8.300 nan 0.000 0.505 51 S N 0.031 115.885 115.700 0.257 0.000 2.605 51 S HA 0.270 4.744 4.470 0.007 0.000 0.217 51 S C 0.121 174.821 174.600 0.168 0.000 0.958 51 S CA -0.214 58.087 58.200 0.169 0.000 0.919 51 S CB -0.377 62.892 63.200 0.116 0.000 0.780 51 S HN 0.273 nan 8.310 nan 0.000 0.507 52 V N 2.619 122.666 119.914 0.221 0.000 2.715 52 V HA 0.601 4.725 4.120 0.007 0.000 0.310 52 V C 0.296 176.567 176.094 0.296 0.000 1.054 52 V CA -0.679 61.740 62.300 0.198 0.000 0.928 52 V CB 2.126 34.034 31.823 0.142 0.000 1.007 52 V HN 0.606 nan 8.190 nan 0.000 0.437 53 S N 3.151 118.951 115.700 0.166 0.000 2.617 53 S HA 0.510 4.984 4.470 0.007 0.000 0.269 53 S C 0.250 174.722 174.600 -0.214 0.000 1.292 53 S CA -0.186 58.053 58.200 0.065 0.000 1.010 53 S CB 1.339 64.546 63.200 0.012 0.000 0.944 53 S HN 1.075 nan 8.310 nan 0.000 0.536 54 S N 0.731 116.097 115.700 -0.556 0.000 2.634 54 S HA 0.525 4.999 4.470 0.007 0.000 0.261 54 S C -2.739 171.626 174.600 -0.392 0.000 1.271 54 S CA -1.090 56.497 58.200 -1.022 0.000 0.985 54 S CB -1.025 61.633 63.200 -0.904 0.000 0.968 54 S HN 0.635 nan 8.310 nan 0.000 0.568 55 P HA 0.292 nan 4.420 nan 0.000 0.269 55 P C -1.205 175.760 177.300 -0.559 0.000 1.209 55 P CA 0.056 62.901 63.100 -0.424 0.000 0.776 55 P CB 0.011 31.576 31.700 -0.224 0.000 0.876 56 Y N 0.558 120.651 120.300 -0.345 0.000 2.549 56 Y HA 0.559 5.117 4.550 0.012 0.000 0.339 56 Y C -0.187 175.263 175.900 -0.751 0.000 1.053 56 Y CA -0.348 57.557 58.100 -0.325 0.000 1.105 56 Y CB 1.377 39.849 38.460 0.021 0.000 1.258 56 Y HN 0.301 nan 8.280 nan 0.000 0.478 57 Y N -0.222 119.970 120.300 -0.180 0.000 2.442 57 Y HA 0.422 4.976 4.550 0.007 0.000 0.344 57 Y C -0.520 175.066 175.900 -0.523 0.000 0.976 57 Y CA -1.420 56.443 58.100 -0.395 0.000 1.040 57 Y CB 1.974 39.960 38.460 -0.790 0.000 1.228 57 Y HN 0.525 nan 8.280 nan 0.000 0.451 58 E N 2.653 122.807 120.200 -0.076 0.000 2.202 58 E HA 0.431 4.785 4.350 0.007 0.000 0.272 58 E C -1.453 175.213 176.600 0.110 0.000 0.951 58 E CA -0.898 55.445 56.400 -0.095 0.000 0.813 58 E CB 2.781 32.473 29.700 -0.013 0.000 1.151 58 E HN 0.698 nan 8.360 nan 0.000 0.398 59 W N 3.020 124.226 121.300 -0.157 0.000 3.274 59 W HA 0.334 4.998 4.660 0.006 0.000 0.327 59 W C -3.117 173.213 176.519 -0.315 0.000 1.172 59 W CA -2.418 54.858 57.345 -0.115 0.000 1.217 59 W CB 2.143 31.700 29.460 0.161 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.189 nan 4.420 nan 0.000 0.271 60 P C -0.630 176.177 177.300 -0.822 0.000 1.216 60 P CA 0.311 62.754 63.100 -1.095 0.000 0.776 60 P CB 1.175 31.952 31.700 -1.539 0.000 0.881 61 I N 3.549 123.818 120.570 -0.501 0.000 2.406 61 I HA 0.342 4.516 4.170 0.007 0.000 0.290 61 I C -1.143 174.825 176.117 -0.248 0.000 0.999 61 I CA -0.975 60.097 61.300 -0.380 0.000 1.124 61 I CB 0.763 38.441 38.000 -0.536 0.000 1.289 61 I HN 0.111 nan 8.210 nan 0.000 0.441 62 L N 6.332 127.507 121.223 -0.081 0.000 2.334 62 L HA 0.373 4.717 4.340 0.007 0.000 0.275 62 L C 1.483 178.502 176.870 0.249 0.000 1.036 62 L CA -0.447 54.428 54.840 0.057 0.000 0.807 62 L CB 1.978 44.069 42.059 0.052 0.000 1.231 62 L HN 0.769 nan 8.230 nan 0.000 0.438 63 S N -0.441 115.394 115.700 0.225 0.000 2.419 63 S HA -0.186 4.288 4.470 0.007 0.000 0.233 63 S C 1.835 176.503 174.600 0.114 0.000 1.016 63 S CA 1.172 59.472 58.200 0.167 0.000 0.974 63 S CB -0.384 62.840 63.200 0.040 0.000 0.786 63 S HN 0.818 nan 8.310 nan 0.000 0.492 64 S N 0.905 116.663 115.700 0.096 0.000 2.447 64 S HA 0.270 4.745 4.470 0.007 0.000 0.233 64 S C 1.870 176.519 174.600 0.081 0.000 1.006 64 S CA 1.009 59.249 58.200 0.067 0.000 0.957 64 S CB -1.061 62.171 63.200 0.053 0.000 0.773 64 S HN 1.595 nan 8.310 nan 0.000 0.507 65 G N 0.728 109.599 108.800 0.118 0.000 2.217 65 G HA2 -0.193 3.771 3.960 0.007 0.000 0.246 65 G HA3 -0.193 3.771 3.960 0.007 0.000 0.246 65 G C -0.309 174.641 174.900 0.084 0.000 0.990 65 G CA 0.120 45.285 45.100 0.109 0.000 0.627 65 G HN 0.559 nan 8.290 nan 0.000 0.522 66 D N 0.369 120.813 120.400 0.074 0.000 2.339 66 D HA 0.455 5.099 4.640 0.007 0.000 0.245 66 D C 0.770 177.121 176.300 0.085 0.000 1.115 66 D CA -0.116 53.923 54.000 0.066 0.000 0.917 66 D CB 1.872 42.703 40.800 0.050 0.000 1.192 66 D HN 0.112 nan 8.370 nan 0.000 0.428 67 V N 2.039 122.014 119.914 0.100 0.000 2.649 67 V HA -0.041 4.083 4.120 0.007 0.000 0.292 67 V C 0.048 176.237 176.094 0.159 0.000 1.055 67 V CA -0.551 61.852 62.300 0.172 0.000 1.023 67 V CB 0.672 32.616 31.823 0.201 0.000 0.992 67 V HN 0.389 nan 8.190 nan 0.000 0.480 68 Y N 4.033 124.337 120.300 0.007 0.000 2.620 68 Y HA 0.160 4.716 4.550 0.009 0.000 0.330 68 Y C 1.256 177.183 175.900 0.044 0.000 1.186 68 Y CA 0.541 58.550 58.100 -0.150 0.000 1.467 68 Y CB 1.028 39.093 38.460 -0.658 0.000 1.262 68 Y HN 0.701 nan 8.280 nan 0.000 0.550 69 S N 3.042 118.364 115.700 -0.630 0.000 2.819 69 S HA 0.627 5.101 4.470 0.007 0.000 0.249 69 S C 0.357 174.620 174.600 -0.562 0.000 1.030 69 S CA 0.020 57.985 58.200 -0.392 0.000 1.052 69 S CB -0.214 62.895 63.200 -0.151 0.000 1.017 69 S HN 1.538 nan 8.310 nan 0.000 0.576 70 G N -0.450 107.602 108.800 -1.247 0.000 2.371 70 G HA2 0.467 4.432 3.960 0.007 0.000 0.663 70 G HA3 0.467 4.432 3.960 0.007 0.000 0.663 70 G C 0.095 174.790 174.900 -0.342 0.000 1.311 70 G CA -0.206 44.563 45.100 -0.551 0.000 0.985 70 G HN 1.939 nan 8.290 nan 0.000 0.566 71 G N -1.396 107.395 108.800 -0.015 0.000 2.698 71 G HA2 0.325 4.289 3.960 0.007 0.000 0.225 71 G HA3 0.325 4.289 3.960 0.007 0.000 0.225 71 G C 0.459 175.491 174.900 0.220 0.000 1.345 71 G CA 0.788 45.923 45.100 0.058 0.000 0.871 71 G HN 2.312 nan 8.290 nan 0.000 0.540 72 S N 1.146 116.947 115.700 0.168 0.000 2.516 72 S HA 0.495 4.970 4.470 0.007 0.000 0.282 72 S C -0.049 174.658 174.600 0.177 0.000 1.286 72 S CA -0.066 58.225 58.200 0.152 0.000 1.066 72 S CB 0.940 64.189 63.200 0.081 0.000 0.884 72 S HN 0.639 nan 8.310 nan 0.000 0.491 73 P HA 0.229 nan 4.420 nan 0.000 0.245 73 P C 0.901 178.055 177.300 -0.244 0.000 1.206 73 P CA 0.595 63.472 63.100 -0.372 0.000 0.781 73 P CB -0.551 30.729 31.700 -0.699 0.000 0.994 74 G N 0.642 109.399 108.800 -0.072 0.000 2.698 74 G HA2 -0.118 3.847 3.960 0.007 0.000 0.233 74 G HA3 -0.118 3.847 3.960 0.007 0.000 0.233 74 G C 0.703 175.598 174.900 -0.008 0.000 1.352 74 G CA -0.140 44.942 45.100 -0.031 0.000 0.879 74 G HN 0.360 nan 8.290 nan 0.000 0.567 75 A N -0.804 122.038 122.820 0.036 0.000 2.303 75 A HA 0.482 4.806 4.320 0.007 0.000 0.217 75 A C 0.566 178.190 177.584 0.066 0.000 1.205 75 A CA 1.298 53.406 52.037 0.118 0.000 0.875 75 A CB 0.178 19.246 19.000 0.114 0.000 0.910 75 A HN 0.610 nan 8.150 nan 0.000 0.501 76 D N 0.704 121.098 120.400 -0.011 0.000 2.181 76 D HA 0.566 5.211 4.640 0.007 0.000 0.248 76 D C -0.115 176.065 176.300 -0.200 0.000 1.020 76 D CA -0.042 53.922 54.000 -0.059 0.000 0.891 76 D CB 1.049 41.853 40.800 0.008 0.000 1.187 76 D HN 0.055 nan 8.370 nan 0.000 0.443 77 R N 0.342 120.709 120.500 -0.221 0.000 2.725 77 R HA 0.484 4.829 4.340 0.007 0.000 0.277 77 R C -0.735 175.364 176.300 -0.335 0.000 0.987 77 R CA -0.945 54.977 56.100 -0.297 0.000 0.901 77 R CB 1.633 31.772 30.300 -0.269 0.000 1.207 77 R HN 0.312 nan 8.270 nan 0.000 0.463 78 V N -0.851 118.913 119.914 -0.251 0.000 2.617 78 V HA 0.679 4.803 4.120 0.007 0.000 0.298 78 V C 0.135 176.085 176.094 -0.240 0.000 1.048 78 V CA -0.815 61.346 62.300 -0.232 0.000 0.964 78 V CB 1.811 33.603 31.823 -0.051 0.000 1.004 78 V HN 0.350 nan 8.190 nan 0.000 0.466 79 V N 5.307 124.996 119.914 -0.375 0.000 2.448 79 V HA 0.675 4.800 4.120 0.007 0.000 0.295 79 V C -0.337 175.578 176.094 -0.297 0.000 1.025 79 V CA -0.281 61.712 62.300 -0.510 0.000 0.859 79 V CB 1.107 32.390 31.823 -0.900 0.000 0.988 79 V HN 0.963 nan 8.190 nan 0.000 0.431 80 F N 3.152 123.050 119.950 -0.086 0.000 2.631 80 F HA 0.850 5.380 4.527 0.006 0.000 0.328 80 F C -0.264 175.643 175.800 0.178 0.000 1.067 80 F CA -1.205 56.793 58.000 -0.003 0.000 0.969 80 F CB 1.263 40.276 39.000 0.023 0.000 1.332 80 F HN 0.488 nan 8.300 nan 0.000 0.490 81 N N -0.190 118.766 118.700 0.426 0.000 2.725 81 N HA 0.233 4.977 4.740 0.007 0.000 0.312 81 N C 0.374 176.174 175.510 0.483 0.000 1.295 81 N CA -0.422 52.844 53.050 0.360 0.000 0.914 81 N CB 0.568 39.183 38.487 0.213 0.000 1.177 81 N HN 0.811 nan 8.380 nan 0.000 0.601 82 E N -0.665 119.754 120.200 0.364 0.000 2.265 82 E HA -0.072 4.282 4.350 0.007 0.000 0.196 82 E C 0.237 177.046 176.600 0.348 0.000 0.996 82 E CA 1.205 57.853 56.400 0.413 0.000 0.832 82 E CB -0.358 29.526 29.700 0.308 0.000 0.756 82 E HN 0.668 nan 8.360 nan 0.000 0.491 83 N N 0.244 119.049 118.700 0.174 0.000 2.313 83 N HA 0.104 4.848 4.740 0.007 0.000 0.207 83 N C -0.658 174.744 175.510 -0.179 0.000 1.141 83 N CA 0.209 53.276 53.050 0.030 0.000 0.830 83 N CB -0.025 38.475 38.487 0.022 0.000 1.008 83 N HN 0.201 nan 8.380 nan 0.000 0.481 84 N N 0.542 119.058 118.700 -0.307 0.000 2.754 84 N HA -0.231 4.513 4.740 0.007 0.000 0.248 84 N C -1.221 174.127 175.510 -0.270 0.000 1.093 84 N CA 0.185 52.835 53.050 -0.667 0.000 0.699 84 N CB -0.486 37.151 38.487 -1.416 0.000 1.016 84 N HN 0.437 nan 8.380 nan 0.000 0.552 85 Q N 0.677 120.439 119.800 -0.063 0.000 2.274 85 Q HA 0.426 4.771 4.340 0.007 0.000 0.260 85 Q C -0.356 175.654 176.000 0.016 0.000 0.974 85 Q CA -0.847 54.938 55.803 -0.029 0.000 0.876 85 Q CB 2.071 30.815 28.738 0.009 0.000 1.297 85 Q HN 0.274 nan 8.270 nan 0.000 0.446 86 L N 1.641 122.850 121.223 -0.024 0.000 2.410 86 L HA 0.234 4.578 4.340 0.007 0.000 0.273 86 L C 0.276 177.075 176.870 -0.118 0.000 1.152 86 L CA 0.712 55.520 54.840 -0.053 0.000 0.855 86 L CB 0.810 42.831 42.059 -0.064 0.000 1.129 86 L HN 0.859 nan 8.230 nan 0.000 0.463 87 A N 3.563 126.210 122.820 -0.289 0.000 1.920 87 A HA 0.693 5.018 4.320 0.007 0.000 0.209 87 A C 0.880 178.050 177.584 -0.690 0.000 1.229 87 A CA 0.830 52.493 52.037 -0.622 0.000 0.671 87 A CB -0.478 17.771 19.000 -1.252 0.000 0.886 87 A HN 0.980 nan 8.150 nan 0.000 0.461 88 G N -2.457 105.954 108.800 -0.649 0.000 2.342 88 G HA2 0.459 4.423 3.960 0.007 0.000 0.297 88 G HA3 0.459 4.423 3.960 0.007 0.000 0.297 88 G C -1.895 172.746 174.900 -0.432 0.000 1.313 88 G CA 0.041 44.914 45.100 -0.379 0.000 0.830 88 G HN 0.566 nan 8.290 nan 0.000 0.506 89 V N 1.277 120.971 119.914 -0.366 0.000 2.444 89 V HA 0.695 4.820 4.120 0.007 0.000 0.294 89 V C 0.293 176.197 176.094 -0.317 0.000 1.022 89 V CA -0.502 61.541 62.300 -0.428 0.000 0.850 89 V CB 0.781 32.209 31.823 -0.658 0.000 0.992 89 V HN 0.914 nan 8.190 nan 0.000 0.426 90 I N 1.447 121.807 120.570 -0.349 0.000 3.145 90 I HA 0.972 5.146 4.170 0.007 0.000 0.313 90 I C -0.544 175.500 176.117 -0.121 0.000 1.122 90 I CA -0.552 60.566 61.300 -0.303 0.000 0.987 90 I CB 2.721 40.398 38.000 -0.539 0.000 1.236 90 I HN 0.547 nan 8.210 nan 0.000 0.453 91 T N -0.732 113.861 114.554 0.065 0.000 2.889 91 T HA 0.389 4.743 4.350 0.007 0.000 0.315 91 T C -0.017 174.769 174.700 0.144 0.000 1.291 91 T CA -0.376 61.790 62.100 0.110 0.000 1.028 91 T CB 1.263 70.174 68.868 0.072 0.000 1.235 91 T HN 0.739 nan 8.240 nan 0.000 0.491 92 H N 1.492 120.643 119.070 0.135 0.000 2.535 92 H HA 0.168 4.729 4.556 0.008 0.000 0.273 92 H C 0.776 176.110 175.328 0.011 0.000 0.983 92 H CA 0.636 56.656 56.048 -0.046 0.000 1.238 92 H CB 0.106 29.794 29.762 -0.122 0.000 1.412 92 H HN 0.477 nan 8.280 nan 0.000 0.562 93 T N 0.441 115.077 114.554 0.137 0.000 2.829 93 T HA 0.232 4.586 4.350 0.007 0.000 0.293 93 T C 1.161 175.910 174.700 0.081 0.000 0.970 93 T CA 0.884 63.038 62.100 0.091 0.000 1.168 93 T CB 0.365 69.275 68.868 0.070 0.000 0.911 93 T HN 0.620 nan 8.240 nan 0.000 0.535 94 G N 2.003 110.843 108.800 0.065 0.000 2.143 94 G HA2 0.002 3.966 3.960 0.007 0.000 0.248 94 G HA3 0.002 3.966 3.960 0.007 0.000 0.248 94 G C 0.089 175.034 174.900 0.074 0.000 0.991 94 G CA -0.070 45.066 45.100 0.060 0.000 0.689 94 G HN 1.188 nan 8.290 nan 0.000 0.522 95 A N -0.299 122.572 122.820 0.085 0.000 2.401 95 A HA 0.909 5.233 4.320 0.007 0.000 0.310 95 A C 0.359 177.982 177.584 0.065 0.000 1.075 95 A CA 0.552 52.646 52.037 0.095 0.000 0.746 95 A CB 1.284 20.367 19.000 0.139 0.000 1.277 95 A HN 1.814 nan 8.150 nan 0.000 0.425 96 S N 1.376 117.110 115.700 0.057 0.000 2.580 96 S HA 0.566 5.040 4.470 0.007 0.000 0.274 96 S C 1.099 175.706 174.600 0.013 0.000 1.329 96 S CA 0.175 58.393 58.200 0.030 0.000 1.036 96 S CB 0.648 63.865 63.200 0.027 0.000 0.919 96 S HN 2.615 nan 8.310 nan 0.000 0.515 97 G N 2.412 111.202 108.800 -0.018 0.000 2.672 97 G HA2 -0.440 3.524 3.960 0.007 0.000 0.324 97 G HA3 -0.440 3.524 3.960 0.007 0.000 0.324 97 G C 0.766 175.597 174.900 -0.115 0.000 1.286 97 G CA 0.682 45.750 45.100 -0.054 0.000 1.004 97 G HN 1.825 nan 8.290 nan 0.000 0.548 98 N N 1.087 119.725 118.700 -0.103 0.000 2.314 98 N HA 0.256 5.000 4.740 0.007 0.000 0.200 98 N C 0.838 176.326 175.510 -0.038 0.000 1.135 98 N CA 1.053 54.001 53.050 -0.170 0.000 0.835 98 N CB -0.295 nan 38.487 nan 0.000 0.989 98 N HN 0.643 nan 8.380 nan 0.000 0.478 99 N N -0.331 118.396 118.700 0.045 0.000 2.327 99 N HA 0.558 5.303 4.740 0.007 0.000 0.257 99 N C -0.866 174.631 175.510 -0.022 0.000 1.281 99 N CA 0.213 53.339 53.050 0.126 0.000 0.942 99 N CB 0.322 38.923 38.487 0.189 0.000 1.199 99 N HN 0.299 nan 8.380 nan 0.000 0.532 100 F N -1.225 118.876 119.950 0.251 0.000 2.650 100 F HA 0.539 5.067 4.527 0.001 0.000 0.320 100 F C 0.078 176.060 175.800 0.304 0.000 1.091 100 F CA -0.877 57.255 58.000 0.221 0.000 0.962 100 F CB 1.282 40.435 39.000 0.255 0.000 1.363 100 F HN 0.147 nan 8.300 nan 0.000 0.482 101 V N -2.085 118.070 119.914 0.401 0.000 3.102 101 V HA 0.642 4.766 4.120 0.007 0.000 0.312 101 V C -0.888 175.146 176.094 -0.099 0.000 1.135 101 V CA -1.061 61.373 62.300 0.224 0.000 1.022 101 V CB 1.814 33.719 31.823 0.138 0.000 1.056 101 V HN 0.746 nan 8.190 nan 0.000 0.436 102 E N 0.287 120.302 120.200 -0.308 0.000 2.319 102 E HA 0.421 4.775 4.350 0.007 0.000 0.268 102 E C -0.787 175.731 176.600 -0.137 0.000 1.050 102 E CA -0.544 55.611 56.400 -0.408 0.000 0.878 102 E CB 1.627 31.056 29.700 -0.452 0.000 1.066 102 E HN 0.831 nan 8.360 nan 0.000 0.406 103 c N 2.034 120.580 118.600 -0.090 0.000 2.604 103 c HA 0.274 4.849 4.570 0.007 0.000 0.396 103 c C 1.068 175.194 174.090 0.060 0.000 1.282 103 c CA -0.443 55.907 56.329 0.034 0.000 2.292 103 c CB -0.202 42.369 42.510 0.102 0.000 2.633 103 c HN 0.748 nan 8.230 nan 0.000 0.620 104 T N 0.000 114.590 114.554 0.061 0.000 3.816 104 T HA 0.000 4.354 4.350 0.007 0.000 0.228 104 T CA 0.000 62.115 62.100 0.025 0.000 1.349 104 T CB 0.000 68.871 68.868 0.006 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658