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 1hz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDASTAQ 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 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 c N 1.146 119.723 118.600 -0.037 0.000 2.452 2 c HA 0.471 5.046 4.570 0.008 0.000 0.379 2 c C 1.239 175.286 174.090 -0.072 0.000 1.275 2 c CA -0.296 56.013 56.329 -0.033 0.000 2.056 2 c CB 0.334 42.831 42.510 -0.022 0.000 2.506 2 c HN 0.865 nan 8.230 nan 0.000 0.560 3 D N -0.078 120.262 120.400 -0.100 0.000 2.194 3 D HA 0.016 4.661 4.640 0.008 0.000 0.204 3 D C -0.393 175.580 176.300 -0.544 0.000 0.964 3 D CA 1.585 55.392 54.000 -0.320 0.000 0.846 3 D CB 0.211 40.803 40.800 -0.347 0.000 0.962 3 D HN 0.658 nan 8.370 nan 0.000 0.490 4 Y N -0.453 119.881 120.300 0.058 0.000 2.421 4 Y HA 0.312 4.865 4.550 0.005 0.000 0.339 4 Y C -0.280 175.671 175.900 0.086 0.000 0.996 4 Y CA -0.779 57.365 58.100 0.074 0.000 1.046 4 Y CB 2.219 40.744 38.460 0.109 0.000 1.226 4 Y HN -0.426 nan 8.280 nan 0.000 0.445 5 T N 2.824 117.490 114.554 0.186 0.000 2.809 5 T HA 0.343 4.697 4.350 0.008 0.000 0.296 5 T C -0.909 173.861 174.700 0.117 0.000 1.015 5 T CA -0.429 61.730 62.100 0.098 0.000 0.954 5 T CB 0.052 68.943 68.868 0.037 0.000 0.950 5 T HN 0.662 nan 8.240 nan 0.000 0.450 6 c N 4.272 122.947 118.600 0.124 0.000 2.184 6 c HA 0.746 5.321 4.570 0.008 0.000 0.328 6 c C 1.669 175.806 174.090 0.078 0.000 1.081 6 c CA -0.144 56.263 56.329 0.130 0.000 1.533 6 c CB -1.197 41.449 42.510 0.226 0.000 1.905 6 c HN 1.282 nan 8.230 nan 0.000 0.439 7 G N 3.774 112.611 108.800 0.061 0.000 2.595 7 G HA2 -0.328 3.636 3.960 0.008 0.000 0.297 7 G HA3 -0.328 3.636 3.960 0.008 0.000 0.297 7 G C 1.108 176.018 174.900 0.016 0.000 1.181 7 G CA 0.846 45.972 45.100 0.043 0.000 0.963 7 G HN 1.209 nan 8.290 nan 0.000 0.541 8 S N 0.642 116.342 115.700 0.000 0.000 2.539 8 S HA 0.295 4.770 4.470 0.008 0.000 0.221 8 S C 0.556 175.113 174.600 -0.072 0.000 0.987 8 S CA 0.583 58.768 58.200 -0.026 0.000 0.929 8 S CB 0.177 63.367 63.200 -0.018 0.000 0.832 8 S HN 0.623 nan 8.310 nan 0.000 0.492 9 N N 1.712 120.354 118.700 -0.096 0.000 2.514 9 N HA 0.270 5.015 4.740 0.008 0.000 0.277 9 N C -1.130 174.140 175.510 -0.401 0.000 1.126 9 N CA -0.181 52.712 53.050 -0.260 0.000 0.978 9 N CB 1.331 39.666 38.487 -0.253 0.000 1.106 9 N HN 0.320 nan 8.380 nan 0.000 0.461 10 c N 4.344 122.643 118.600 -0.502 0.000 2.298 10 c HA 0.577 5.152 4.570 0.008 0.000 0.323 10 c C -1.149 172.636 174.090 -0.508 0.000 1.284 10 c CA -0.536 55.571 56.329 -0.370 0.000 1.577 10 c CB -1.512 40.888 42.510 -0.182 0.000 2.249 10 c HN 0.573 nan 8.230 nan 0.000 0.497 11 Y N 3.372 123.717 120.300 0.075 0.000 2.499 11 Y HA 0.587 5.142 4.550 0.009 0.000 0.347 11 Y C 0.647 176.619 175.900 0.121 0.000 0.987 11 Y CA -0.506 57.655 58.100 0.102 0.000 1.044 11 Y CB 1.856 40.394 38.460 0.130 0.000 1.245 11 Y HN 0.730 nan 8.280 nan 0.000 0.461 12 S N -0.558 115.303 115.700 0.267 0.000 2.722 12 S HA 0.365 4.839 4.470 0.008 0.000 0.292 12 S C 0.707 175.436 174.600 0.215 0.000 1.135 12 S CA -0.442 57.854 58.200 0.160 0.000 1.003 12 S CB 1.538 64.795 63.200 0.094 0.000 1.067 12 S HN 0.583 nan 8.310 nan 0.000 0.546 13 S N 1.328 117.112 115.700 0.140 0.000 2.382 13 S HA -0.129 4.345 4.470 0.008 0.000 0.228 13 S C 2.213 176.882 174.600 0.116 0.000 1.027 13 S CA 1.555 59.858 58.200 0.172 0.000 0.991 13 S CB -0.775 62.473 63.200 0.080 0.000 0.823 13 S HN 0.916 nan 8.310 nan 0.000 0.469 14 S N 2.074 117.823 115.700 0.081 0.000 2.383 14 S HA -0.137 4.337 4.470 0.008 0.000 0.227 14 S C 1.351 175.988 174.600 0.062 0.000 1.026 14 S CA 1.106 59.339 58.200 0.055 0.000 0.981 14 S CB -0.499 62.727 63.200 0.043 0.000 0.818 14 S HN 0.373 nan 8.310 nan 0.000 0.472 15 D N 2.499 122.958 120.400 0.098 0.000 2.117 15 D HA 0.019 4.663 4.640 0.008 0.000 0.197 15 D C 2.283 178.597 176.300 0.024 0.000 0.987 15 D CA 1.459 55.518 54.000 0.098 0.000 0.829 15 D CB -0.586 40.338 40.800 0.207 0.000 0.961 15 D HN 0.566 nan 8.370 nan 0.000 0.460 16 A N 0.713 123.541 122.820 0.013 0.000 1.898 16 A HA -0.120 4.205 4.320 0.008 0.000 0.216 16 A C 2.471 180.021 177.584 -0.057 0.000 1.181 16 A CA 1.622 53.606 52.037 -0.088 0.000 0.620 16 A CB -0.467 18.463 19.000 -0.117 0.000 0.819 16 A HN 0.138 nan 8.150 nan 0.000 0.442 17 S N -0.365 115.323 115.700 -0.020 0.000 2.382 17 S HA -0.120 4.354 4.470 0.008 0.000 0.228 17 S C 2.024 176.596 174.600 -0.047 0.000 1.027 17 S CA 1.736 59.911 58.200 -0.042 0.000 0.991 17 S CB -0.499 62.686 63.200 -0.025 0.000 0.823 17 S HN 0.697 nan 8.310 nan 0.000 0.469 18 T N 2.416 116.962 114.554 -0.013 0.000 2.737 18 T HA -0.026 4.329 4.350 0.008 0.000 0.265 18 T C 2.199 176.909 174.700 0.016 0.000 1.038 18 T CA 1.252 63.353 62.100 0.001 0.000 1.144 18 T CB -0.530 68.356 68.868 0.031 0.000 0.866 18 T HN 0.461 nan 8.240 nan 0.000 0.434 19 A N 1.307 124.158 122.820 0.053 0.000 1.877 19 A HA -0.200 4.125 4.320 0.008 0.000 0.216 19 A C 2.293 179.916 177.584 0.065 0.000 1.186 19 A CA 2.036 54.181 52.037 0.181 0.000 0.620 19 A CB -0.858 18.236 19.000 0.157 0.000 0.822 19 A HN 0.588 nan 8.150 nan 0.000 0.443 20 Q N -0.467 119.308 119.800 -0.041 0.000 2.096 20 Q HA -0.174 4.171 4.340 0.008 0.000 0.204 20 Q C 2.169 177.931 176.000 -0.397 0.000 0.982 20 Q CA 1.849 57.531 55.803 -0.201 0.000 0.850 20 Q CB -0.382 28.251 28.738 -0.176 0.000 0.901 20 Q HN 0.593 nan 8.270 nan 0.000 0.422 21 A N 0.738 123.406 122.820 -0.253 0.000 1.908 21 A HA -0.140 4.184 4.320 0.008 0.000 0.218 21 A C 2.275 179.697 177.584 -0.269 0.000 1.181 21 A CA 1.804 53.706 52.037 -0.225 0.000 0.627 21 A CB -0.965 17.957 19.000 -0.130 0.000 0.818 21 A HN 0.588 nan 8.150 nan 0.000 0.445 22 A N -0.573 122.072 122.820 -0.291 0.000 1.873 22 A HA 0.169 4.493 4.320 0.008 0.000 0.215 22 A C 2.431 179.535 177.584 -0.801 0.000 1.186 22 A CA 1.855 53.668 52.037 -0.374 0.000 0.616 22 A CB -1.388 17.525 19.000 -0.146 0.000 0.823 22 A HN 0.719 nan 8.150 nan 0.000 0.442 23 G N -1.817 106.229 108.800 -1.256 0.000 2.418 23 G HA2 -0.270 3.695 3.960 0.008 0.000 0.217 23 G HA3 -0.270 3.695 3.960 0.008 0.000 0.217 23 G C 1.566 176.106 174.900 -0.599 0.000 1.158 23 G CA 1.275 45.572 45.100 -1.337 0.000 0.771 23 G HN 0.525 nan 8.290 nan 0.000 0.545 24 Y N 1.553 121.305 120.300 -0.913 0.000 2.181 24 Y HA -0.089 4.469 4.550 0.015 0.000 0.288 24 Y C 2.762 178.475 175.900 -0.312 0.000 1.146 24 Y CA 2.001 59.682 58.100 -0.699 0.000 1.164 24 Y CB -0.177 37.826 38.460 -0.762 0.000 0.982 24 Y HN 0.186 nan 8.280 nan 0.000 0.515 25 K N 0.421 120.625 120.400 -0.326 0.000 2.032 25 K HA -0.153 4.172 4.320 0.008 0.000 0.209 25 K C 1.988 178.420 176.600 -0.280 0.000 1.048 25 K CA 1.938 58.053 56.287 -0.286 0.000 0.927 25 K CB -0.706 31.678 32.500 -0.193 0.000 0.712 25 K HN 0.450 nan 8.250 nan 0.000 0.441 26 L N -0.334 120.727 121.223 -0.269 0.000 2.083 26 L HA -0.187 4.158 4.340 0.008 0.000 0.209 26 L C 2.509 179.289 176.870 -0.150 0.000 1.083 26 L CA 1.659 56.396 54.840 -0.172 0.000 0.752 26 L CB -0.664 41.311 42.059 -0.141 0.000 0.899 26 L HN 0.415 nan 8.230 nan 0.000 0.433 27 H N 0.611 119.515 119.070 -0.275 0.000 2.319 27 H HA -0.190 4.369 4.556 0.005 0.000 0.299 27 H C 2.099 177.215 175.328 -0.354 0.000 1.092 27 H CA 2.017 57.886 56.048 -0.299 0.000 1.302 27 H CB 0.053 29.612 29.762 -0.338 0.000 1.373 27 H HN 0.301 nan 8.280 nan 0.000 0.497 28 E N -0.390 119.444 120.200 -0.610 0.000 2.110 28 E HA -0.147 4.208 4.350 0.008 0.000 0.193 28 E C 1.208 177.592 176.600 -0.361 0.000 0.988 28 E CA 1.179 57.239 56.400 -0.568 0.000 0.804 28 E CB 0.061 29.456 29.700 -0.508 0.000 0.745 28 E HN 0.640 nan 8.360 nan 0.000 0.458 29 D N -0.636 119.601 120.400 -0.270 0.000 2.349 29 D HA 0.029 4.674 4.640 0.008 0.000 0.215 29 D C 0.928 177.140 176.300 -0.146 0.000 1.016 29 D CA 0.755 54.651 54.000 -0.174 0.000 0.870 29 D CB 0.530 41.254 40.800 -0.125 0.000 0.917 29 D HN 0.268 nan 8.370 nan 0.000 0.524 30 G N 1.622 110.313 108.800 -0.181 0.000 2.246 30 G HA2 -0.284 3.680 3.960 0.008 0.000 0.273 30 G HA3 -0.284 3.680 3.960 0.008 0.000 0.273 30 G C -0.098 174.775 174.900 -0.044 0.000 1.055 30 G CA 0.084 45.113 45.100 -0.118 0.000 0.851 30 G HN 0.340 nan 8.290 nan 0.000 0.500 31 E N -0.411 119.774 120.200 -0.025 0.000 2.244 31 E HA 0.738 5.093 4.350 0.008 0.000 0.266 31 E C 0.232 176.889 176.600 0.094 0.000 0.914 31 E CA -0.260 56.156 56.400 0.027 0.000 0.794 31 E CB 1.870 31.578 29.700 0.014 0.000 1.210 31 E HN 0.429 nan 8.360 nan 0.000 0.414 32 T N -1.934 112.701 114.554 0.134 0.000 2.896 32 T HA 0.682 5.036 4.350 0.008 0.000 0.297 32 T C -1.037 173.804 174.700 0.235 0.000 1.108 32 T CA -0.808 61.426 62.100 0.225 0.000 1.004 32 T CB 1.659 70.645 68.868 0.196 0.000 1.159 32 T HN 0.274 nan 8.240 nan 0.000 0.499 33 V N 0.184 120.307 119.914 0.348 0.000 3.007 33 V HA 0.862 4.986 4.120 0.008 0.000 0.311 33 V C 0.144 176.453 176.094 0.359 0.000 1.120 33 V CA 0.898 63.371 62.300 0.289 0.000 0.980 33 V CB 1.139 33.127 31.823 0.276 0.000 1.033 33 V HN 2.140 nan 8.190 nan 0.000 0.429 34 G N 3.912 112.853 108.800 0.235 0.000 2.730 34 G HA2 -0.128 3.837 3.960 0.008 0.000 0.686 34 G HA3 -0.128 3.837 3.960 0.008 0.000 0.686 34 G C 0.435 175.446 174.900 0.185 0.000 1.343 34 G CA 0.012 45.289 45.100 0.294 0.000 0.826 34 G HN 1.390 nan 8.290 nan 0.000 0.582 35 S N 0.273 116.067 115.700 0.156 0.000 2.447 35 S HA -0.071 4.403 4.470 0.008 0.000 0.233 35 S C 1.842 176.453 174.600 0.019 0.000 1.006 35 S CA 1.396 59.644 58.200 0.080 0.000 0.957 35 S CB -0.149 63.097 63.200 0.076 0.000 0.773 35 S HN 0.620 nan 8.310 nan 0.000 0.507 36 N N 1.194 119.879 118.700 -0.026 0.000 2.270 36 N HA 0.159 4.903 4.740 0.008 0.000 0.198 36 N C -0.417 174.868 175.510 -0.374 0.000 1.117 36 N CA 0.085 52.987 53.050 -0.248 0.000 0.845 36 N CB 0.273 38.538 38.487 -0.370 0.000 0.980 36 N HN 0.038 nan 8.380 nan 0.000 0.486 37 S N 1.035 116.658 115.700 -0.129 0.000 3.477 37 S HA -0.211 4.263 4.470 0.008 0.000 0.426 37 S C -0.654 173.998 174.600 0.085 0.000 0.874 37 S CA 0.374 58.583 58.200 0.014 0.000 1.341 37 S CB -1.619 61.591 63.200 0.016 0.000 0.917 37 S HN 0.325 nan 8.310 nan 0.000 0.607 38 Y N 1.806 122.334 120.300 0.381 0.000 2.352 38 Y HA 0.520 5.074 4.550 0.006 0.000 0.326 38 Y C -1.458 174.812 175.900 0.617 0.000 1.166 38 Y CA -2.171 56.195 58.100 0.443 0.000 1.182 38 Y CB 0.707 39.309 38.460 0.235 0.000 1.216 38 Y HN 0.168 nan 8.280 nan 0.000 0.474 39 P HA 0.158 nan 4.420 nan 0.000 0.279 39 P C -1.091 176.480 177.300 0.450 0.000 1.252 39 P CA 0.063 63.560 63.100 0.662 0.000 0.811 39 P CB 1.558 33.578 31.700 0.532 0.000 1.035 40 H N -0.790 118.520 119.070 0.399 0.000 2.977 40 H HA 0.409 4.970 4.556 0.008 0.000 0.350 40 H C -0.729 174.798 175.328 0.332 0.000 1.238 40 H CA -1.202 55.032 56.048 0.311 0.000 1.124 40 H CB 1.136 30.994 29.762 0.160 0.000 1.866 40 H HN 0.301 nan 8.280 nan 0.000 0.550 41 K N 0.992 121.674 120.400 0.470 0.000 2.489 41 K HA -0.044 4.281 4.320 0.008 0.000 0.278 41 K C -1.403 175.300 176.600 0.172 0.000 1.000 41 K CA -0.001 56.374 56.287 0.148 0.000 1.012 41 K CB 0.194 32.739 32.500 0.075 0.000 0.903 41 K HN 0.516 nan 8.250 nan 0.000 0.485 42 Y N 5.264 125.482 120.300 -0.136 0.000 2.356 42 Y HA 0.224 4.777 4.550 0.005 0.000 0.334 42 Y C 0.310 176.153 175.900 -0.095 0.000 0.958 42 Y CA -0.606 57.435 58.100 -0.098 0.000 1.196 42 Y CB 0.799 39.163 38.460 -0.159 0.000 1.137 42 Y HN 0.706 nan 8.280 nan 0.000 0.485 43 N N 3.839 122.131 118.700 -0.679 0.000 2.494 43 N HA -0.145 4.599 4.740 0.008 0.000 0.182 43 N C 0.048 175.184 175.510 -0.623 0.000 1.076 43 N CA 0.811 53.493 53.050 -0.613 0.000 0.908 43 N CB -0.157 37.871 38.487 -0.765 0.000 0.967 43 N HN 0.776 nan 8.380 nan 0.000 0.449 44 N N 0.080 118.117 118.700 -1.107 0.000 2.727 44 N HA -0.217 4.527 4.740 0.008 0.000 0.251 44 N C 0.006 175.343 175.510 -0.288 0.000 1.040 44 N CA 0.142 52.852 53.050 -0.565 0.000 0.712 44 N CB -1.528 36.980 38.487 0.035 0.000 0.912 44 N HN 0.183 nan 8.380 nan 0.000 0.545 45 Y N -0.011 120.138 120.300 -0.253 0.000 2.224 45 Y HA -0.105 4.451 4.550 0.010 0.000 0.289 45 Y C 2.075 177.868 175.900 -0.177 0.000 1.146 45 Y CA 1.447 59.459 58.100 -0.148 0.000 1.182 45 Y CB -0.302 38.106 38.460 -0.087 0.000 0.983 45 Y HN 0.320 nan 8.280 nan 0.000 0.524 46 E N -0.451 119.689 120.200 -0.100 0.000 2.209 46 E HA -0.023 4.332 4.350 0.008 0.000 0.196 46 E C 1.844 178.160 176.600 -0.474 0.000 0.993 46 E CA 1.085 57.254 56.400 -0.384 0.000 0.819 46 E CB -0.608 28.553 29.700 -0.898 0.000 0.745 46 E HN 0.453 nan 8.360 nan 0.000 0.477 47 G N 0.024 108.610 108.800 -0.358 0.000 2.212 47 G HA2 -0.276 3.689 3.960 0.008 0.000 0.255 47 G HA3 -0.276 3.689 3.960 0.008 0.000 0.255 47 G C -0.277 174.447 174.900 -0.294 0.000 1.062 47 G CA -0.185 44.769 45.100 -0.243 0.000 0.815 47 G HN 0.108 nan 8.290 nan 0.000 0.497 48 F N 0.517 120.286 119.950 -0.301 0.000 2.506 48 F HA 0.306 4.837 4.527 0.006 0.000 0.351 48 F C 1.124 176.542 175.800 -0.636 0.000 1.136 48 F CA -0.812 56.844 58.000 -0.573 0.000 1.298 48 F CB 0.713 39.065 39.000 -1.080 0.000 1.145 48 F HN 0.120 nan 8.300 nan 0.000 0.593 49 D N 3.630 123.893 120.400 -0.229 0.000 2.564 49 D HA 0.104 4.749 4.640 0.008 0.000 0.226 49 D C -0.741 175.504 176.300 -0.092 0.000 1.149 49 D CA -0.189 53.734 54.000 -0.128 0.000 0.994 49 D CB -0.269 40.515 40.800 -0.027 0.000 1.029 49 D HN 0.045 nan 8.370 nan 0.000 0.517 50 F N 0.740 120.724 119.950 0.057 0.000 2.418 50 F HA 0.050 4.581 4.527 0.006 0.000 0.341 50 F C 2.259 178.095 175.800 0.060 0.000 1.120 50 F CA -0.748 57.253 58.000 0.001 0.000 1.232 50 F CB 1.183 40.111 39.000 -0.120 0.000 1.175 50 F HN 0.171 nan 8.300 nan 0.000 0.569 51 S N 0.016 115.869 115.700 0.255 0.000 2.470 51 S HA 0.090 4.564 4.470 0.008 0.000 0.225 51 S C 0.406 175.102 174.600 0.161 0.000 1.006 51 S CA 0.340 58.638 58.200 0.162 0.000 0.934 51 S CB -0.794 62.471 63.200 0.108 0.000 0.778 51 S HN 0.429 nan 8.310 nan 0.000 0.517 52 V N 1.175 121.207 119.914 0.197 0.000 2.716 52 V HA 0.776 4.901 4.120 0.008 0.000 0.304 52 V C 0.208 176.468 176.094 0.276 0.000 1.053 52 V CA -0.789 61.619 62.300 0.180 0.000 0.984 52 V CB 1.269 33.170 31.823 0.130 0.000 1.021 52 V HN 0.415 nan 8.190 nan 0.000 0.467 53 S N 2.719 118.510 115.700 0.152 0.000 2.614 53 S HA 0.539 5.014 4.470 0.008 0.000 0.265 53 S C 0.413 174.895 174.600 -0.196 0.000 1.303 53 S CA 0.000 58.233 58.200 0.054 0.000 1.000 53 S CB 0.940 64.145 63.200 0.007 0.000 0.935 53 S HN 1.722 nan 8.310 nan 0.000 0.551 54 S N 0.526 115.914 115.700 -0.521 0.000 2.686 54 S HA 0.580 5.054 4.470 0.008 0.000 0.270 54 S C -2.755 171.595 174.600 -0.416 0.000 1.194 54 S CA -1.158 56.443 58.200 -0.998 0.000 0.990 54 S CB -1.019 61.606 63.200 -0.958 0.000 1.029 54 S HN 0.633 nan 8.310 nan 0.000 0.560 55 P HA 0.312 nan 4.420 nan 0.000 0.269 55 P C -1.252 175.644 177.300 -0.673 0.000 1.215 55 P CA -0.053 62.739 63.100 -0.514 0.000 0.780 55 P CB 0.076 31.582 31.700 -0.324 0.000 0.898 56 Y N 0.481 120.506 120.300 -0.459 0.000 2.487 56 Y HA 0.566 5.118 4.550 0.003 0.000 0.337 56 Y C -0.209 175.184 175.900 -0.844 0.000 1.076 56 Y CA -0.264 57.559 58.100 -0.462 0.000 1.115 56 Y CB 1.215 39.599 38.460 -0.127 0.000 1.235 56 Y HN 0.310 nan 8.280 nan 0.000 0.468 57 Y N -0.186 119.914 120.300 -0.333 0.000 2.492 57 Y HA 0.420 4.972 4.550 0.002 0.000 0.346 57 Y C -0.479 175.000 175.900 -0.701 0.000 0.997 57 Y CA -1.523 56.253 58.100 -0.541 0.000 1.025 57 Y CB 2.044 39.983 38.460 -0.868 0.000 1.263 57 Y HN 0.561 nan 8.280 nan 0.000 0.454 58 E N 2.581 122.606 120.200 -0.291 0.000 2.207 58 E HA 0.463 4.818 4.350 0.008 0.000 0.270 58 E C -1.510 175.061 176.600 -0.047 0.000 0.927 58 E CA -0.889 55.325 56.400 -0.309 0.000 0.799 58 E CB 2.902 32.406 29.700 -0.327 0.000 1.172 58 E HN 0.676 nan 8.360 nan 0.000 0.404 59 W N 3.032 124.163 121.300 -0.282 0.000 3.274 59 W HA 0.344 5.010 4.660 0.010 0.000 0.327 59 W C -3.173 173.101 176.519 -0.409 0.000 1.172 59 W CA -2.298 54.912 57.345 -0.225 0.000 1.217 59 W CB 1.981 31.503 29.460 0.103 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.192 nan 4.420 nan 0.000 0.271 60 P C -0.622 176.245 177.300 -0.721 0.000 1.216 60 P CA 0.307 62.772 63.100 -1.058 0.000 0.776 60 P CB 1.158 31.980 31.700 -1.463 0.000 0.881 61 I N 3.237 123.532 120.570 -0.458 0.000 2.436 61 I HA 0.345 4.520 4.170 0.008 0.000 0.289 61 I C -1.218 174.760 176.117 -0.232 0.000 1.010 61 I CA -1.031 60.061 61.300 -0.346 0.000 1.098 61 I CB 0.825 38.495 38.000 -0.550 0.000 1.266 61 I HN 0.105 nan 8.210 nan 0.000 0.434 62 L N 6.477 127.663 121.223 -0.061 0.000 2.309 62 L HA 0.386 4.731 4.340 0.008 0.000 0.282 62 L C 1.397 178.420 176.870 0.256 0.000 1.036 62 L CA -0.523 54.365 54.840 0.080 0.000 0.806 62 L CB 1.893 43.995 42.059 0.072 0.000 1.220 62 L HN 0.735 nan 8.230 nan 0.000 0.429 63 S N -0.684 115.170 115.700 0.257 0.000 2.474 63 S HA -0.155 4.320 4.470 0.008 0.000 0.235 63 S C 1.748 176.409 174.600 0.102 0.000 0.997 63 S CA 0.887 59.193 58.200 0.177 0.000 0.949 63 S CB -0.291 62.938 63.200 0.048 0.000 0.766 63 S HN 0.812 nan 8.310 nan 0.000 0.517 64 S N 0.849 116.608 115.700 0.099 0.000 2.453 64 S HA 0.323 4.798 4.470 0.008 0.000 0.231 64 S C 1.843 176.489 174.600 0.077 0.000 1.005 64 S CA 0.809 59.050 58.200 0.069 0.000 0.949 64 S CB -0.883 62.353 63.200 0.062 0.000 0.774 64 S HN 1.448 nan 8.310 nan 0.000 0.510 65 G N 0.785 109.652 108.800 0.111 0.000 2.213 65 G HA2 -0.180 3.785 3.960 0.008 0.000 0.236 65 G HA3 -0.180 3.785 3.960 0.008 0.000 0.236 65 G C -0.314 174.641 174.900 0.091 0.000 0.991 65 G CA 0.118 45.282 45.100 0.107 0.000 0.629 65 G HN 0.556 nan 8.290 nan 0.000 0.517 66 D N 0.265 120.716 120.400 0.085 0.000 2.312 66 D HA 0.477 5.122 4.640 0.008 0.000 0.248 66 D C 0.666 177.030 176.300 0.107 0.000 1.086 66 D CA -0.203 53.846 54.000 0.081 0.000 0.948 66 D CB 2.009 42.848 40.800 0.064 0.000 1.162 66 D HN 0.095 nan 8.370 nan 0.000 0.446 67 V N 1.807 121.795 119.914 0.124 0.000 2.583 67 V HA -0.046 4.079 4.120 0.008 0.000 0.287 67 V C 0.054 176.272 176.094 0.207 0.000 1.051 67 V CA -0.543 61.880 62.300 0.205 0.000 1.010 67 V CB 0.536 32.489 31.823 0.218 0.000 0.988 67 V HN 0.389 nan 8.190 nan 0.000 0.478 68 Y N 4.274 124.619 120.300 0.076 0.000 2.717 68 Y HA 0.144 4.699 4.550 0.007 0.000 0.330 68 Y C 1.243 177.192 175.900 0.081 0.000 1.217 68 Y CA 0.619 58.656 58.100 -0.105 0.000 1.506 68 Y CB 0.921 38.993 38.460 -0.647 0.000 1.268 68 Y HN 0.722 nan 8.280 nan 0.000 0.561 69 S N 2.859 118.214 115.700 -0.575 0.000 2.960 69 S HA 0.620 5.095 4.470 0.008 0.000 0.256 69 S C 0.264 174.553 174.600 -0.518 0.000 1.017 69 S CA -0.027 57.963 58.200 -0.350 0.000 1.144 69 S CB -0.147 62.980 63.200 -0.121 0.000 1.109 69 S HN 1.519 nan 8.310 nan 0.000 0.638 70 G N -0.464 107.651 108.800 -1.142 0.000 2.355 70 G HA2 0.478 4.443 3.960 0.008 0.000 0.619 70 G HA3 0.478 4.443 3.960 0.008 0.000 0.619 70 G C 0.126 174.833 174.900 -0.322 0.000 1.337 70 G CA -0.125 44.624 45.100 -0.586 0.000 0.993 70 G HN 1.890 nan 8.290 nan 0.000 0.599 71 G N -1.130 107.665 108.800 -0.009 0.000 2.632 71 G HA2 0.278 4.243 3.960 0.008 0.000 0.224 71 G HA3 0.278 4.243 3.960 0.008 0.000 0.224 71 G C 0.593 175.633 174.900 0.233 0.000 1.341 71 G CA 0.836 45.987 45.100 0.084 0.000 0.880 71 G HN 2.322 nan 8.290 nan 0.000 0.566 72 S N 1.753 117.560 115.700 0.180 0.000 2.498 72 S HA 0.461 4.936 4.470 0.008 0.000 0.281 72 S C 0.153 174.875 174.600 0.204 0.000 1.265 72 S CA 0.011 58.314 58.200 0.172 0.000 1.071 72 S CB 0.920 64.181 63.200 0.102 0.000 0.894 72 S HN 0.647 nan 8.310 nan 0.000 0.491 73 P HA 0.186 nan 4.420 nan 0.000 0.236 73 P C 0.939 178.135 177.300 -0.173 0.000 1.177 73 P CA 0.763 63.709 63.100 -0.256 0.000 0.773 73 P CB -0.530 30.924 31.700 -0.410 0.000 0.878 74 G N 0.471 109.258 108.800 -0.022 0.000 2.693 74 G HA2 -0.119 3.845 3.960 0.008 0.000 0.226 74 G HA3 -0.119 3.845 3.960 0.008 0.000 0.226 74 G C 0.707 175.634 174.900 0.045 0.000 1.354 74 G CA -0.102 45.004 45.100 0.011 0.000 0.873 74 G HN 0.366 nan 8.290 nan 0.000 0.562 75 A N -0.805 122.063 122.820 0.079 0.000 2.303 75 A HA 0.464 4.788 4.320 0.008 0.000 0.217 75 A C 0.614 178.257 177.584 0.097 0.000 1.205 75 A CA 1.382 53.515 52.037 0.160 0.000 0.875 75 A CB 0.126 19.226 19.000 0.166 0.000 0.910 75 A HN 0.632 nan 8.150 nan 0.000 0.501 76 D N 0.623 121.029 120.400 0.009 0.000 2.181 76 D HA 0.566 5.210 4.640 0.008 0.000 0.248 76 D C -0.140 176.017 176.300 -0.238 0.000 1.020 76 D CA -0.086 53.872 54.000 -0.070 0.000 0.891 76 D CB 1.087 41.879 40.800 -0.014 0.000 1.187 76 D HN 0.071 nan 8.370 nan 0.000 0.443 77 R N 0.194 120.502 120.500 -0.319 0.000 2.740 77 R HA 0.508 4.852 4.340 0.008 0.000 0.273 77 R C -0.795 175.237 176.300 -0.447 0.000 0.998 77 R CA -0.963 54.884 56.100 -0.422 0.000 0.900 77 R CB 1.788 31.792 30.300 -0.493 0.000 1.223 77 R HN 0.339 nan 8.270 nan 0.000 0.466 78 V N -1.125 118.579 119.914 -0.350 0.000 2.547 78 V HA 0.711 4.836 4.120 0.008 0.000 0.299 78 V C -0.035 175.862 176.094 -0.328 0.000 1.040 78 V CA -0.817 61.290 62.300 -0.322 0.000 0.913 78 V CB 1.937 33.673 31.823 -0.145 0.000 0.992 78 V HN 0.364 nan 8.190 nan 0.000 0.449 79 V N 5.825 125.463 119.914 -0.459 0.000 2.448 79 V HA 0.693 4.817 4.120 0.008 0.000 0.295 79 V C -0.311 175.560 176.094 -0.371 0.000 1.025 79 V CA -0.255 61.694 62.300 -0.585 0.000 0.859 79 V CB 0.943 32.199 31.823 -0.946 0.000 0.988 79 V HN 0.986 nan 8.190 nan 0.000 0.431 80 F N 2.980 122.820 119.950 -0.184 0.000 2.640 80 F HA 0.887 5.416 4.527 0.002 0.000 0.324 80 F C -0.382 175.465 175.800 0.078 0.000 1.077 80 F CA -1.227 56.715 58.000 -0.096 0.000 0.965 80 F CB 1.355 40.303 39.000 -0.086 0.000 1.351 80 F HN 0.488 nan 8.300 nan 0.000 0.487 81 N N -0.542 118.376 118.700 0.364 0.000 2.741 81 N HA 0.278 5.023 4.740 0.008 0.000 0.310 81 N C 0.334 176.107 175.510 0.437 0.000 1.295 81 N CA -0.559 52.677 53.050 0.309 0.000 0.893 81 N CB 0.427 39.008 38.487 0.158 0.000 1.247 81 N HN 0.743 nan 8.380 nan 0.000 0.596 82 E N -0.696 119.720 120.200 0.361 0.000 2.265 82 E HA -0.069 4.285 4.350 0.008 0.000 0.196 82 E C 0.172 176.972 176.600 0.334 0.000 0.996 82 E CA 1.271 57.928 56.400 0.429 0.000 0.832 82 E CB -0.443 29.448 29.700 0.318 0.000 0.756 82 E HN 0.675 nan 8.360 nan 0.000 0.491 83 N N 0.176 118.966 118.700 0.150 0.000 2.314 83 N HA 0.043 4.788 4.740 0.008 0.000 0.200 83 N C -0.476 174.918 175.510 -0.194 0.000 1.135 83 N CA 0.163 53.225 53.050 0.020 0.000 0.835 83 N CB -0.103 38.394 38.487 0.018 0.000 0.989 83 N HN 0.202 nan 8.380 nan 0.000 0.478 84 N N 1.323 119.799 118.700 -0.373 0.000 2.740 84 N HA -0.214 4.531 4.740 0.008 0.000 0.248 84 N C -1.188 174.118 175.510 -0.340 0.000 1.062 84 N CA 0.160 52.750 53.050 -0.766 0.000 0.704 84 N CB -0.447 37.202 38.487 -1.397 0.000 0.968 84 N HN 0.419 nan 8.380 nan 0.000 0.547 85 Q N 0.674 120.402 119.800 -0.121 0.000 2.274 85 Q HA 0.410 4.754 4.340 0.008 0.000 0.260 85 Q C -0.418 175.566 176.000 -0.027 0.000 0.974 85 Q CA -0.873 54.890 55.803 -0.068 0.000 0.876 85 Q CB 2.047 30.773 28.738 -0.020 0.000 1.297 85 Q HN 0.268 nan 8.270 nan 0.000 0.446 86 L N 1.803 122.990 121.223 -0.060 0.000 2.360 86 L HA 0.238 4.583 4.340 0.008 0.000 0.276 86 L C 0.365 177.142 176.870 -0.155 0.000 1.121 86 L CA 0.673 55.459 54.840 -0.091 0.000 0.845 86 L CB 0.787 42.790 42.059 -0.094 0.000 1.143 86 L HN 0.864 nan 8.230 nan 0.000 0.452 87 A N 3.650 126.276 122.820 -0.324 0.000 1.956 87 A HA 0.665 4.989 4.320 0.008 0.000 0.212 87 A C 0.920 178.116 177.584 -0.645 0.000 1.188 87 A CA 0.868 52.541 52.037 -0.606 0.000 0.675 87 A CB -0.425 17.852 19.000 -1.206 0.000 0.845 87 A HN 1.005 nan 8.150 nan 0.000 0.455 88 G N -2.591 105.838 108.800 -0.618 0.000 2.313 88 G HA2 0.439 4.404 3.960 0.008 0.000 0.296 88 G HA3 0.439 4.404 3.960 0.008 0.000 0.296 88 G C -1.825 172.750 174.900 -0.542 0.000 1.356 88 G CA -0.002 44.830 45.100 -0.446 0.000 0.833 88 G HN 0.575 nan 8.290 nan 0.000 0.552 89 V N 1.235 120.839 119.914 -0.518 0.000 2.444 89 V HA 0.709 4.834 4.120 0.008 0.000 0.294 89 V C 0.374 176.226 176.094 -0.402 0.000 1.022 89 V CA -0.538 61.430 62.300 -0.555 0.000 0.850 89 V CB 0.946 32.305 31.823 -0.774 0.000 0.992 89 V HN 0.937 nan 8.190 nan 0.000 0.426 90 I N 1.405 121.714 120.570 -0.434 0.000 3.108 90 I HA 0.970 5.145 4.170 0.008 0.000 0.312 90 I C -0.484 175.537 176.117 -0.159 0.000 1.095 90 I CA -0.540 60.556 61.300 -0.340 0.000 1.000 90 I CB 2.671 40.341 38.000 -0.551 0.000 1.229 90 I HN 0.575 nan 8.210 nan 0.000 0.454 91 T N -0.619 113.994 114.554 0.097 0.000 2.889 91 T HA 0.384 4.738 4.350 0.008 0.000 0.315 91 T C 0.020 174.894 174.700 0.291 0.000 1.291 91 T CA -0.398 61.814 62.100 0.188 0.000 1.028 91 T CB 1.282 70.223 68.868 0.121 0.000 1.235 91 T HN 0.735 nan 8.240 nan 0.000 0.491 92 H N 1.525 120.723 119.070 0.213 0.000 2.535 92 H HA 0.175 4.736 4.556 0.009 0.000 0.273 92 H C 0.772 176.123 175.328 0.039 0.000 0.983 92 H CA 0.576 56.623 56.048 -0.003 0.000 1.238 92 H CB 0.078 29.772 29.762 -0.113 0.000 1.412 92 H HN 0.476 nan 8.280 nan 0.000 0.562 93 T N 0.419 115.082 114.554 0.182 0.000 2.829 93 T HA 0.252 4.607 4.350 0.008 0.000 0.293 93 T C 1.189 175.954 174.700 0.107 0.000 0.970 93 T CA 0.890 63.063 62.100 0.120 0.000 1.168 93 T CB 0.442 69.370 68.868 0.101 0.000 0.911 93 T HN 0.623 nan 8.240 nan 0.000 0.535 94 G N 2.025 110.875 108.800 0.082 0.000 2.159 94 G HA2 -0.008 3.957 3.960 0.008 0.000 0.256 94 G HA3 -0.008 3.957 3.960 0.008 0.000 0.256 94 G C 0.100 175.050 174.900 0.084 0.000 0.977 94 G CA -0.115 45.029 45.100 0.074 0.000 0.652 94 G HN 1.165 nan 8.290 nan 0.000 0.531 95 A N -0.065 122.811 122.820 0.093 0.000 2.365 95 A HA 0.895 5.219 4.320 0.008 0.000 0.318 95 A C 0.457 178.073 177.584 0.053 0.000 1.091 95 A CA 0.591 52.684 52.037 0.094 0.000 0.763 95 A CB 1.228 20.314 19.000 0.144 0.000 1.248 95 A HN 1.829 nan 8.150 nan 0.000 0.442 96 S N 1.502 117.224 115.700 0.037 0.000 2.564 96 S HA 0.553 5.027 4.470 0.008 0.000 0.278 96 S C 1.059 175.651 174.600 -0.014 0.000 1.333 96 S CA 0.212 58.418 58.200 0.009 0.000 1.048 96 S CB 0.545 63.749 63.200 0.007 0.000 0.900 96 S HN 2.637 nan 8.310 nan 0.000 0.505 97 G N 3.450 112.227 108.800 -0.039 0.000 2.622 97 G HA2 -0.351 3.614 3.960 0.008 0.000 0.307 97 G HA3 -0.351 3.614 3.960 0.008 0.000 0.307 97 G C 0.154 174.969 174.900 -0.143 0.000 1.226 97 G CA 0.637 45.693 45.100 -0.074 0.000 0.997 97 G HN 0.846 nan 8.290 nan 0.000 0.551 98 N N 1.887 120.495 118.700 -0.153 0.000 2.279 98 N HA 0.221 4.965 4.740 0.008 0.000 0.226 98 N C 0.501 175.935 175.510 -0.127 0.000 1.126 98 N CA 0.172 53.052 53.050 -0.283 0.000 0.846 98 N CB 0.086 38.457 38.487 -0.195 0.000 1.050 98 N HN 0.574 nan 8.380 nan 0.000 0.502 99 N N -0.352 118.330 118.700 -0.030 0.000 2.347 99 N HA 0.283 5.028 4.740 0.008 0.000 0.253 99 N C -0.882 174.650 175.510 0.038 0.000 1.274 99 N CA 0.007 53.090 53.050 0.056 0.000 0.941 99 N CB 0.595 39.132 38.487 0.082 0.000 1.200 99 N HN -0.069 nan 8.380 nan 0.000 0.514 100 F N -0.046 120.075 119.950 0.284 0.000 2.577 100 F HA 0.529 5.063 4.527 0.011 0.000 0.318 100 F C -0.003 176.011 175.800 0.357 0.000 1.065 100 F CA -0.806 57.357 58.000 0.272 0.000 0.929 100 F CB 1.548 40.742 39.000 0.324 0.000 1.237 100 F HN 0.067 nan 8.300 nan 0.000 0.468 101 V N -1.576 118.654 119.914 0.527 0.000 3.007 101 V HA 0.610 4.735 4.120 0.008 0.000 0.311 101 V C -0.681 175.520 176.094 0.179 0.000 1.120 101 V CA -1.095 61.454 62.300 0.415 0.000 0.980 101 V CB 1.749 33.717 31.823 0.242 0.000 1.033 101 V HN 0.753 nan 8.190 nan 0.000 0.429 102 E N 0.944 121.128 120.200 -0.027 0.000 2.373 102 E HA 0.341 4.695 4.350 0.008 0.000 0.263 102 E C -0.727 175.845 176.600 -0.047 0.000 1.073 102 E CA -0.437 55.826 56.400 -0.229 0.000 0.894 102 E CB 1.345 30.833 29.700 -0.353 0.000 1.008 102 E HN 0.840 nan 8.360 nan 0.000 0.420 103 c N 2.634 121.213 118.600 -0.035 0.000 2.527 103 c HA 0.200 4.775 4.570 0.008 0.000 0.396 103 c C 1.231 175.380 174.090 0.099 0.000 1.289 103 c CA -0.655 55.712 56.329 0.064 0.000 2.047 103 c CB -0.358 42.218 42.510 0.109 0.000 2.568 103 c HN 0.733 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.603 114.554 0.082 0.000 3.816 104 T HA 0.000 4.355 4.350 0.008 0.000 0.228 104 T CA 0.000 62.133 62.100 0.055 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658