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 2aad_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPK 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 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 c N 1.403 119.981 118.600 -0.035 0.000 2.527 2 c HA 0.417 4.987 4.570 0.001 0.000 0.396 2 c C 1.331 175.381 174.090 -0.066 0.000 1.289 2 c CA -0.243 56.069 56.329 -0.029 0.000 2.047 2 c CB 0.182 42.680 42.510 -0.020 0.000 2.568 2 c HN 0.876 nan 8.230 nan 0.000 0.573 3 D N -0.018 120.342 120.400 -0.067 0.000 2.194 3 D HA 0.007 4.647 4.640 0.001 0.000 0.204 3 D C -0.327 175.643 176.300 -0.550 0.000 0.964 3 D CA 1.618 55.452 54.000 -0.277 0.000 0.846 3 D CB 0.189 40.857 40.800 -0.219 0.000 0.962 3 D HN 0.677 nan 8.370 nan 0.000 0.490 4 Y N -0.578 119.757 120.300 0.059 0.000 2.421 4 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 4 Y C 0.061 176.011 175.900 0.083 0.000 0.996 4 Y CA -1.084 57.061 58.100 0.074 0.000 1.046 4 Y CB 2.187 40.708 38.460 0.101 0.000 1.226 4 Y HN -0.344 nan 8.280 nan 0.000 0.445 5 T N -0.174 114.481 114.554 0.168 0.000 2.847 5 T HA 0.536 4.887 4.350 0.001 0.000 0.291 5 T C -1.055 173.710 174.700 0.109 0.000 0.998 5 T CA -0.557 61.597 62.100 0.091 0.000 0.967 5 T CB -0.067 68.814 68.868 0.021 0.000 0.954 5 T HN 0.689 nan 8.240 nan 0.000 0.441 6 c N 4.553 123.224 118.600 0.119 0.000 2.242 6 c HA 0.848 5.418 4.570 0.001 0.000 0.317 6 c C 1.787 175.921 174.090 0.073 0.000 1.087 6 c CA 0.286 56.690 56.329 0.125 0.000 1.535 6 c CB -0.931 41.698 42.510 0.199 0.000 1.893 6 c HN 1.461 nan 8.230 nan 0.000 0.426 7 G N 3.997 112.832 108.800 0.058 0.000 2.574 7 G HA2 -0.308 3.652 3.960 0.001 0.000 0.301 7 G HA3 -0.308 3.652 3.960 0.001 0.000 0.301 7 G C 1.163 176.070 174.900 0.012 0.000 1.166 7 G CA 0.687 45.811 45.100 0.041 0.000 0.971 7 G HN 0.624 nan 8.290 nan 0.000 0.542 8 S N 1.739 117.440 115.700 0.001 0.000 2.503 8 S HA 0.178 4.648 4.470 0.001 0.000 0.215 8 S C 0.710 175.267 174.600 -0.072 0.000 1.003 8 S CA 0.218 58.403 58.200 -0.025 0.000 0.910 8 S CB 0.043 63.233 63.200 -0.018 0.000 0.790 8 S HN 0.602 nan 8.310 nan 0.000 0.514 9 N N 1.486 120.129 118.700 -0.097 0.000 2.488 9 N HA 0.208 4.948 4.740 0.001 0.000 0.274 9 N C -0.850 174.433 175.510 -0.379 0.000 1.111 9 N CA -0.086 52.793 53.050 -0.285 0.000 0.974 9 N CB 1.036 39.355 38.487 -0.280 0.000 1.089 9 N HN 0.147 nan 8.380 nan 0.000 0.465 10 c N 4.049 122.366 118.600 -0.471 0.000 2.303 10 c HA 0.567 5.137 4.570 0.001 0.000 0.326 10 c C -1.101 172.741 174.090 -0.412 0.000 1.285 10 c CA -0.510 55.632 56.329 -0.312 0.000 1.675 10 c CB -1.529 40.881 42.510 -0.167 0.000 2.289 10 c HN 0.577 nan 8.230 nan 0.000 0.512 11 Y N 3.379 123.724 120.300 0.076 0.000 2.462 11 Y HA 0.560 5.110 4.550 0.000 0.000 0.346 11 Y C 0.667 176.637 175.900 0.118 0.000 0.976 11 Y CA -0.455 57.704 58.100 0.098 0.000 1.044 11 Y CB 1.905 40.429 38.460 0.107 0.000 1.230 11 Y HN 0.740 nan 8.280 nan 0.000 0.455 12 S N -0.503 115.353 115.700 0.259 0.000 2.722 12 S HA 0.349 4.820 4.470 0.001 0.000 0.292 12 S C 0.793 175.516 174.600 0.206 0.000 1.135 12 S CA -0.481 57.818 58.200 0.165 0.000 1.003 12 S CB 1.563 64.822 63.200 0.099 0.000 1.067 12 S HN 0.593 nan 8.310 nan 0.000 0.546 13 S N 1.296 117.091 115.700 0.157 0.000 2.383 13 S HA -0.134 4.337 4.470 0.001 0.000 0.229 13 S C 2.241 176.895 174.600 0.090 0.000 1.030 13 S CA 1.595 59.891 58.200 0.161 0.000 1.002 13 S CB -0.783 62.475 63.200 0.098 0.000 0.829 13 S HN 0.910 nan 8.310 nan 0.000 0.467 14 S N 2.026 117.767 115.700 0.069 0.000 2.382 14 S HA -0.142 4.328 4.470 0.001 0.000 0.228 14 S C 1.341 175.966 174.600 0.041 0.000 1.027 14 S CA 1.189 59.413 58.200 0.041 0.000 0.991 14 S CB -0.514 62.707 63.200 0.035 0.000 0.823 14 S HN 0.400 nan 8.310 nan 0.000 0.469 15 D N 1.519 121.964 120.400 0.075 0.000 2.144 15 D HA -0.012 4.628 4.640 0.001 0.000 0.200 15 D C 2.170 178.465 176.300 -0.009 0.000 0.978 15 D CA 1.013 55.056 54.000 0.072 0.000 0.833 15 D CB -0.418 40.492 40.800 0.183 0.000 0.961 15 D HN 0.364 nan 8.370 nan 0.000 0.470 16 V N 1.157 121.056 119.914 -0.025 0.000 2.323 16 V HA -0.183 3.937 4.120 0.001 0.000 0.244 16 V C 2.507 178.546 176.094 -0.092 0.000 1.041 16 V CA 1.527 63.750 62.300 -0.128 0.000 1.025 16 V CB -0.528 31.184 31.823 -0.186 0.000 0.656 16 V HN 0.126 nan 8.190 nan 0.000 0.451 17 S N 0.058 115.728 115.700 -0.051 0.000 2.370 17 S HA -0.229 4.241 4.470 0.001 0.000 0.226 17 S C 2.063 176.619 174.600 -0.073 0.000 1.033 17 S CA 2.029 60.189 58.200 -0.067 0.000 1.011 17 S CB -0.571 62.603 63.200 -0.044 0.000 0.852 17 S HN 0.677 nan 8.310 nan 0.000 0.457 18 T N 2.598 117.129 114.554 -0.039 0.000 2.684 18 T HA -0.080 4.271 4.350 0.001 0.000 0.267 18 T C 2.215 176.905 174.700 -0.017 0.000 1.036 18 T CA 1.346 63.431 62.100 -0.025 0.000 1.148 18 T CB -0.656 68.219 68.868 0.011 0.000 0.863 18 T HN 0.494 nan 8.240 nan 0.000 0.436 19 A N 1.254 124.083 122.820 0.016 0.000 1.865 19 A HA -0.225 4.096 4.320 0.001 0.000 0.217 19 A C 2.301 179.875 177.584 -0.016 0.000 1.191 19 A CA 2.129 54.251 52.037 0.142 0.000 0.623 19 A CB -0.972 18.095 19.000 0.112 0.000 0.826 19 A HN 0.575 nan 8.150 nan 0.000 0.444 20 Q N -0.643 119.081 119.800 -0.126 0.000 2.077 20 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 20 Q C 2.221 177.924 176.000 -0.494 0.000 0.989 20 Q CA 2.053 57.654 55.803 -0.336 0.000 0.853 20 Q CB -0.384 28.193 28.738 -0.269 0.000 0.907 20 Q HN 0.632 nan 8.270 nan 0.000 0.418 21 A N 0.509 123.141 122.820 -0.315 0.000 1.908 21 A HA -0.152 4.168 4.320 0.001 0.000 0.218 21 A C 2.246 179.641 177.584 -0.315 0.000 1.181 21 A CA 1.854 53.728 52.037 -0.271 0.000 0.627 21 A CB -0.968 17.933 19.000 -0.165 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.445 22 A N -0.572 122.046 122.820 -0.337 0.000 1.898 22 A HA 0.185 4.505 4.320 0.001 0.000 0.216 22 A C 2.427 179.507 177.584 -0.840 0.000 1.181 22 A CA 1.816 53.610 52.037 -0.406 0.000 0.620 22 A CB -1.408 17.482 19.000 -0.183 0.000 0.819 22 A HN 0.723 nan 8.150 nan 0.000 0.442 23 G N -1.427 106.580 108.800 -1.322 0.000 2.459 23 G HA2 -0.321 3.639 3.960 0.001 0.000 0.217 23 G HA3 -0.321 3.639 3.960 0.001 0.000 0.217 23 G C 1.594 176.044 174.900 -0.751 0.000 1.183 23 G CA 1.383 45.559 45.100 -1.541 0.000 0.776 23 G HN 0.575 nan 8.290 nan 0.000 0.552 24 Y N 1.586 121.279 120.300 -1.013 0.000 2.200 24 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 24 Y C 2.788 178.525 175.900 -0.272 0.000 1.137 24 Y CA 2.163 59.901 58.100 -0.603 0.000 1.163 24 Y CB -0.022 38.086 38.460 -0.588 0.000 0.988 24 Y HN 0.121 nan 8.280 nan 0.000 0.518 25 K N 0.828 121.123 120.400 -0.174 0.000 2.057 25 K HA -0.171 4.149 4.320 0.001 0.000 0.207 25 K C 1.874 178.356 176.600 -0.198 0.000 1.049 25 K CA 1.931 58.130 56.287 -0.146 0.000 0.931 25 K CB -0.684 31.751 32.500 -0.108 0.000 0.714 25 K HN 0.509 nan 8.250 nan 0.000 0.440 26 L N 0.214 121.296 121.223 -0.235 0.000 2.217 26 L HA -0.135 4.206 4.340 0.001 0.000 0.211 26 L C 2.868 179.655 176.870 -0.138 0.000 1.107 26 L CA 1.017 55.766 54.840 -0.152 0.000 0.783 26 L CB -0.653 41.346 42.059 -0.100 0.000 0.919 26 L HN 0.414 nan 8.230 nan 0.000 0.442 27 H N 1.528 120.444 119.070 -0.258 0.000 2.293 27 H HA -0.215 4.341 4.556 0.001 0.000 0.300 27 H C 2.017 177.120 175.328 -0.375 0.000 1.082 27 H CA 2.211 58.065 56.048 -0.323 0.000 1.308 27 H CB 0.228 29.770 29.762 -0.367 0.000 1.375 27 H HN 0.552 nan 8.280 nan 0.000 0.495 28 E N 0.002 119.838 120.200 -0.606 0.000 2.204 28 E HA -0.144 4.207 4.350 0.001 0.000 0.195 28 E C 1.186 177.586 176.600 -0.334 0.000 0.990 28 E CA 1.432 57.514 56.400 -0.530 0.000 0.821 28 E CB -0.025 29.435 29.700 -0.400 0.000 0.750 28 E HN 0.400 nan 8.360 nan 0.000 0.477 29 D N 0.326 120.577 120.400 -0.249 0.000 2.340 29 D HA 0.085 4.725 4.640 0.001 0.000 0.220 29 D C 0.852 177.063 176.300 -0.149 0.000 1.039 29 D CA 0.884 54.788 54.000 -0.160 0.000 0.866 29 D CB 0.437 41.172 40.800 -0.110 0.000 0.913 29 D HN 0.368 nan 8.370 nan 0.000 0.523 30 G N 1.590 110.268 108.800 -0.204 0.000 2.295 30 G HA2 -0.286 3.674 3.960 0.001 0.000 0.287 30 G HA3 -0.286 3.674 3.960 0.001 0.000 0.287 30 G C 0.016 174.874 174.900 -0.070 0.000 1.055 30 G CA 0.289 45.300 45.100 -0.149 0.000 0.922 30 G HN 0.255 nan 8.290 nan 0.000 0.503 31 E N -0.611 119.558 120.200 -0.052 0.000 2.256 31 E HA 0.819 5.169 4.350 0.001 0.000 0.267 31 E C 0.112 176.752 176.600 0.067 0.000 0.892 31 E CA -0.309 56.094 56.400 0.005 0.000 0.775 31 E CB 1.667 31.363 29.700 -0.006 0.000 1.207 31 E HN 0.109 nan 8.360 nan 0.000 0.420 32 T N 1.257 115.874 114.554 0.105 0.000 2.916 32 T HA 0.729 5.079 4.350 0.001 0.000 0.292 32 T C -1.475 173.354 174.700 0.215 0.000 1.064 32 T CA -0.570 61.642 62.100 0.186 0.000 1.011 32 T CB 1.429 70.373 68.868 0.128 0.000 1.152 32 T HN 0.236 nan 8.240 nan 0.000 0.510 33 V N 0.765 120.872 119.914 0.323 0.000 3.012 33 V HA 0.827 4.948 4.120 0.001 0.000 0.307 33 V C -0.305 176.014 176.094 0.375 0.000 1.166 33 V CA 0.724 63.210 62.300 0.310 0.000 0.974 33 V CB 1.554 33.596 31.823 0.366 0.000 1.040 33 V HN 1.404 nan 8.190 nan 0.000 0.428 34 G N 3.659 112.609 108.800 0.250 0.000 2.690 34 G HA2 -0.099 3.861 3.960 0.001 0.000 0.686 34 G HA3 -0.099 3.861 3.960 0.001 0.000 0.686 34 G C 0.483 175.493 174.900 0.183 0.000 1.277 34 G CA -0.001 45.288 45.100 0.315 0.000 0.799 34 G HN 1.066 nan 8.290 nan 0.000 0.613 35 S N 0.006 115.802 115.700 0.159 0.000 2.442 35 S HA -0.087 4.384 4.470 0.001 0.000 0.236 35 S C 1.901 176.520 174.600 0.032 0.000 1.007 35 S CA 1.692 59.943 58.200 0.084 0.000 0.965 35 S CB -0.223 63.025 63.200 0.080 0.000 0.773 35 S HN 0.622 nan 8.310 nan 0.000 0.504 36 N N 0.599 119.298 118.700 -0.001 0.000 2.336 36 N HA 0.149 4.889 4.740 0.001 0.000 0.189 36 N C -0.584 174.687 175.510 -0.397 0.000 1.113 36 N CA -0.037 52.886 53.050 -0.211 0.000 0.858 36 N CB 0.265 38.600 38.487 -0.252 0.000 0.970 36 N HN -0.013 nan 8.380 nan 0.000 0.471 37 S N 0.669 116.253 115.700 -0.194 0.000 3.681 37 S HA -0.189 4.281 4.470 0.001 0.000 0.473 37 S C -1.118 173.385 174.600 -0.163 0.000 0.830 37 S CA 0.322 58.462 58.200 -0.100 0.000 1.355 37 S CB -1.349 61.821 63.200 -0.050 0.000 0.892 37 S HN 0.354 nan 8.310 nan 0.000 0.649 38 Y N 1.373 121.818 120.300 0.241 0.000 2.420 38 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 38 Y C -1.779 174.450 175.900 0.548 0.000 1.094 38 Y CA -2.392 55.901 58.100 0.321 0.000 1.126 38 Y CB 0.812 39.352 38.460 0.135 0.000 1.217 38 Y HN 0.154 nan 8.280 nan 0.000 0.462 39 P HA 0.166 nan 4.420 nan 0.000 0.274 39 P C -1.127 176.430 177.300 0.429 0.000 1.237 39 P CA -0.460 63.056 63.100 0.694 0.000 0.793 39 P CB 1.292 33.348 31.700 0.594 0.000 0.977 40 K N -0.024 120.609 120.400 0.389 0.000 2.509 40 K HA 0.414 4.734 4.320 0.001 0.000 0.266 40 K C -0.804 175.983 176.600 0.311 0.000 0.987 40 K CA -1.115 55.343 56.287 0.286 0.000 0.868 40 K CB 1.775 34.369 32.500 0.155 0.000 1.421 40 K HN 0.223 nan 8.250 nan 0.000 0.444 41 K N 1.363 121.907 120.400 0.241 0.000 2.448 41 K HA -0.031 4.289 4.320 0.001 0.000 0.278 41 K C -1.231 175.376 176.600 0.012 0.000 1.009 41 K CA -0.141 56.156 56.287 0.016 0.000 0.995 41 K CB 0.217 32.707 32.500 -0.016 0.000 0.917 41 K HN 0.557 nan 8.250 nan 0.000 0.481 42 Y N 4.160 124.348 120.300 -0.187 0.000 2.385 42 Y HA 0.184 4.734 4.550 0.000 0.000 0.341 42 Y C 0.202 176.043 175.900 -0.098 0.000 0.965 42 Y CA -0.270 57.756 58.100 -0.123 0.000 1.180 42 Y CB 0.688 39.071 38.460 -0.128 0.000 1.139 42 Y HN 0.743 nan 8.280 nan 0.000 0.502 43 N N 3.404 121.646 118.700 -0.764 0.000 2.331 43 N HA -0.145 4.595 4.740 0.001 0.000 0.180 43 N C -0.014 175.125 175.510 -0.619 0.000 1.019 43 N CA 0.866 53.536 53.050 -0.632 0.000 0.881 43 N CB -0.071 38.060 38.487 -0.594 0.000 0.972 43 N HN 0.695 nan 8.380 nan 0.000 0.435 44 N N -1.144 116.873 118.700 -1.139 0.000 2.783 44 N HA -0.190 4.550 4.740 0.001 0.000 0.247 44 N C -0.536 174.820 175.510 -0.258 0.000 1.089 44 N CA 0.192 52.918 53.050 -0.540 0.000 0.690 44 N CB -1.544 36.921 38.487 -0.037 0.000 0.991 44 N HN 0.292 nan 8.380 nan 0.000 0.552 45 Y N -0.084 120.059 120.300 -0.262 0.000 2.352 45 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 45 Y C 1.955 177.733 175.900 -0.203 0.000 1.136 45 Y CA 1.193 59.193 58.100 -0.168 0.000 1.227 45 Y CB -0.153 38.250 38.460 -0.095 0.000 0.991 45 Y HN 0.260 nan 8.280 nan 0.000 0.545 46 E N -0.565 119.534 120.200 -0.168 0.000 2.427 46 E HA 0.118 4.468 4.350 0.001 0.000 0.196 46 E C 1.808 178.078 176.600 -0.551 0.000 1.028 46 E CA 0.693 56.822 56.400 -0.451 0.000 0.864 46 E CB -0.484 28.689 29.700 -0.879 0.000 0.813 46 E HN 0.375 nan 8.360 nan 0.000 0.514 47 G N 0.934 109.485 108.800 -0.415 0.000 2.246 47 G HA2 -0.297 3.664 3.960 0.001 0.000 0.273 47 G HA3 -0.297 3.664 3.960 0.001 0.000 0.273 47 G C -0.313 174.399 174.900 -0.314 0.000 1.055 47 G CA -0.174 44.755 45.100 -0.285 0.000 0.851 47 G HN 0.131 nan 8.290 nan 0.000 0.500 48 F N 0.009 119.755 119.950 -0.340 0.000 2.563 48 F HA 0.309 4.836 4.527 0.000 0.000 0.363 48 F C 1.140 176.574 175.800 -0.611 0.000 1.123 48 F CA -0.403 57.263 58.000 -0.556 0.000 1.307 48 F CB 0.575 39.053 39.000 -0.870 0.000 1.115 48 F HN 0.124 nan 8.300 nan 0.000 0.592 49 D N 2.811 123.113 120.400 -0.165 0.000 2.639 49 D HA 0.202 4.843 4.640 0.001 0.000 0.233 49 D C -0.849 175.445 176.300 -0.011 0.000 1.161 49 D CA -0.226 53.722 54.000 -0.087 0.000 1.003 49 D CB -0.521 40.275 40.800 -0.005 0.000 1.034 49 D HN 0.063 nan 8.370 nan 0.000 0.514 50 F N 0.899 120.876 119.950 0.045 0.000 2.529 50 F HA 0.110 4.638 4.527 0.000 0.000 0.365 50 F C 2.068 177.901 175.800 0.054 0.000 1.102 50 F CA -0.478 57.509 58.000 -0.022 0.000 1.271 50 F CB 0.869 39.743 39.000 -0.211 0.000 1.120 50 F HN 0.106 nan 8.300 nan 0.000 0.579 51 S N 1.203 117.048 115.700 0.243 0.000 2.368 51 S HA -0.060 4.410 4.470 0.001 0.000 0.225 51 S C 0.875 175.577 174.600 0.170 0.000 1.030 51 S CA 0.528 58.824 58.200 0.160 0.000 0.999 51 S CB 0.048 63.319 63.200 0.117 0.000 0.844 51 S HN 0.302 nan 8.310 nan 0.000 0.459 52 V N 1.955 121.991 119.914 0.205 0.000 2.953 52 V HA 0.362 4.482 4.120 0.001 0.000 0.304 52 V C 0.315 176.611 176.094 0.335 0.000 1.073 52 V CA -0.299 62.132 62.300 0.218 0.000 1.064 52 V CB 1.597 33.517 31.823 0.162 0.000 1.047 52 V HN 0.566 nan 8.190 nan 0.000 0.478 53 S N 2.975 118.802 115.700 0.212 0.000 2.687 53 S HA 0.485 4.956 4.470 0.001 0.000 0.283 53 S C 0.039 174.524 174.600 -0.191 0.000 1.170 53 S CA -0.538 57.725 58.200 0.106 0.000 1.008 53 S CB 1.524 64.745 63.200 0.035 0.000 1.026 53 S HN 0.650 nan 8.310 nan 0.000 0.541 54 S N 2.239 117.585 115.700 -0.589 0.000 2.576 54 S HA 0.363 4.833 4.470 0.001 0.000 0.272 54 S C -1.992 172.352 174.600 -0.428 0.000 1.352 54 S CA -0.829 56.811 58.200 -0.933 0.000 1.021 54 S CB -0.413 62.485 63.200 -0.503 0.000 0.887 54 S HN 0.735 nan 8.310 nan 0.000 0.542 55 P HA 0.251 nan 4.420 nan 0.000 0.272 55 P C -1.378 175.453 177.300 -0.781 0.000 1.230 55 P CA -0.087 62.677 63.100 -0.561 0.000 0.788 55 P CB 0.193 31.667 31.700 -0.377 0.000 0.949 56 Y N -0.268 119.732 120.300 -0.499 0.000 2.446 56 Y HA 0.508 5.058 4.550 0.001 0.000 0.338 56 Y C -0.079 175.253 175.900 -0.946 0.000 1.055 56 Y CA -0.382 57.398 58.100 -0.533 0.000 1.101 56 Y CB 1.380 39.762 38.460 -0.130 0.000 1.221 56 Y HN 0.256 nan 8.280 nan 0.000 0.460 57 Y N 0.116 120.192 120.300 -0.373 0.000 2.425 57 Y HA 0.438 4.988 4.550 0.000 0.000 0.344 57 Y C -0.476 175.121 175.900 -0.505 0.000 0.969 57 Y CA -1.492 56.288 58.100 -0.533 0.000 1.052 57 Y CB 1.916 39.801 38.460 -0.957 0.000 1.215 57 Y HN 0.556 nan 8.280 nan 0.000 0.451 58 E N 2.919 123.108 120.200 -0.019 0.000 2.183 58 E HA 0.417 4.767 4.350 0.001 0.000 0.271 58 E C -1.514 175.265 176.600 0.299 0.000 0.919 58 E CA -0.882 55.525 56.400 0.012 0.000 0.781 58 E CB 2.585 32.248 29.700 -0.060 0.000 1.140 58 E HN 0.681 nan 8.360 nan 0.000 0.402 59 W N 3.814 125.132 121.300 0.028 0.000 2.998 59 W HA 0.370 5.031 4.660 0.002 0.000 0.335 59 W C -3.077 173.279 176.519 -0.272 0.000 1.110 59 W CA -2.543 54.789 57.345 -0.021 0.000 1.230 59 W CB 2.012 31.594 29.460 0.203 0.000 1.405 59 W HN 0.422 nan 8.180 nan 0.000 0.493 60 P HA 0.154 nan 4.420 nan 0.000 0.271 60 P C -0.489 176.408 177.300 -0.670 0.000 1.216 60 P CA 0.397 62.911 63.100 -0.976 0.000 0.771 60 P CB 1.047 31.909 31.700 -1.398 0.000 0.864 61 I N 3.890 124.205 120.570 -0.425 0.000 2.404 61 I HA 0.358 4.528 4.170 0.001 0.000 0.293 61 I C -1.118 174.878 176.117 -0.203 0.000 0.992 61 I CA -0.942 60.152 61.300 -0.344 0.000 1.149 61 I CB 0.719 38.398 38.000 -0.535 0.000 1.315 61 I HN 0.108 nan 8.210 nan 0.000 0.446 62 L N 6.383 127.581 121.223 -0.042 0.000 2.329 62 L HA 0.401 4.742 4.340 0.001 0.000 0.279 62 L C 1.302 178.324 176.870 0.252 0.000 1.014 62 L CA -0.569 54.326 54.840 0.092 0.000 0.814 62 L CB 2.017 44.116 42.059 0.066 0.000 1.257 62 L HN 0.724 nan 8.230 nan 0.000 0.424 63 S N -0.686 115.152 115.700 0.231 0.000 2.419 63 S HA -0.163 4.307 4.470 0.001 0.000 0.233 63 S C 1.686 176.338 174.600 0.088 0.000 1.016 63 S CA 1.027 59.307 58.200 0.133 0.000 0.974 63 S CB -0.329 62.879 63.200 0.012 0.000 0.786 63 S HN 0.799 nan 8.310 nan 0.000 0.492 64 S N 0.699 116.450 115.700 0.084 0.000 2.522 64 S HA 0.364 4.835 4.470 0.001 0.000 0.227 64 S C 1.747 176.390 174.600 0.071 0.000 0.986 64 S CA 0.594 58.829 58.200 0.059 0.000 0.929 64 S CB -0.766 62.463 63.200 0.049 0.000 0.769 64 S HN 1.400 nan 8.310 nan 0.000 0.529 65 G N 0.739 109.603 108.800 0.107 0.000 2.176 65 G HA2 -0.202 3.758 3.960 0.001 0.000 0.253 65 G HA3 -0.202 3.758 3.960 0.001 0.000 0.253 65 G C -0.312 174.636 174.900 0.080 0.000 0.979 65 G CA 0.196 45.357 45.100 0.101 0.000 0.641 65 G HN 0.559 nan 8.290 nan 0.000 0.530 66 D N -0.125 120.318 120.400 0.073 0.000 2.348 66 D HA 0.525 5.165 4.640 0.001 0.000 0.249 66 D C 0.667 177.019 176.300 0.087 0.000 1.110 66 D CA -0.243 53.796 54.000 0.064 0.000 0.967 66 D CB 1.817 42.646 40.800 0.048 0.000 1.139 66 D HN 0.098 nan 8.370 nan 0.000 0.466 67 V N 1.686 121.660 119.914 0.100 0.000 2.509 67 V HA 0.012 4.133 4.120 0.001 0.000 0.284 67 V C -0.061 176.133 176.094 0.167 0.000 1.047 67 V CA -0.678 61.725 62.300 0.173 0.000 0.952 67 V CB 0.787 32.711 31.823 0.170 0.000 0.988 67 V HN 0.386 nan 8.190 nan 0.000 0.469 68 Y N 3.943 124.269 120.300 0.044 0.000 2.610 68 Y HA 0.193 4.743 4.550 0.000 0.000 0.332 68 Y C 1.152 177.084 175.900 0.054 0.000 1.201 68 Y CA 0.653 58.684 58.100 -0.114 0.000 1.465 68 Y CB 0.983 39.078 38.460 -0.609 0.000 1.283 68 Y HN 0.704 nan 8.280 nan 0.000 0.563 69 S N 3.150 118.451 115.700 -0.665 0.000 3.073 69 S HA 0.592 5.062 4.470 0.001 0.000 0.252 69 S C 0.134 174.455 174.600 -0.465 0.000 0.953 69 S CA -0.086 57.898 58.200 -0.360 0.000 1.105 69 S CB -0.317 62.801 63.200 -0.137 0.000 1.070 69 S HN 1.635 nan 8.310 nan 0.000 0.574 70 G N -0.425 107.806 108.800 -0.947 0.000 2.541 70 G HA2 0.457 4.417 3.960 0.001 0.000 0.686 70 G HA3 0.457 4.417 3.960 0.001 0.000 0.686 70 G C 0.168 174.808 174.900 -0.434 0.000 1.286 70 G CA -0.164 44.657 45.100 -0.465 0.000 0.894 70 G HN 2.127 nan 8.290 nan 0.000 0.575 71 G N -1.430 107.335 108.800 -0.059 0.000 2.610 71 G HA2 0.368 4.328 3.960 0.001 0.000 0.304 71 G HA3 0.368 4.328 3.960 0.001 0.000 0.304 71 G C 0.420 175.461 174.900 0.235 0.000 1.309 71 G CA 0.817 45.944 45.100 0.045 0.000 0.906 71 G HN 2.369 nan 8.290 nan 0.000 0.521 72 S N 1.221 117.027 115.700 0.176 0.000 2.516 72 S HA 0.501 4.972 4.470 0.001 0.000 0.282 72 S C 0.003 174.734 174.600 0.219 0.000 1.286 72 S CA -0.027 58.277 58.200 0.172 0.000 1.066 72 S CB 0.999 64.257 63.200 0.097 0.000 0.884 72 S HN 0.636 nan 8.310 nan 0.000 0.491 73 P HA 0.222 nan 4.420 nan 0.000 0.240 73 P C 0.951 178.155 177.300 -0.161 0.000 1.190 73 P CA 0.754 63.703 63.100 -0.252 0.000 0.781 73 P CB -0.525 30.897 31.700 -0.462 0.000 0.931 74 G N 0.598 109.385 108.800 -0.021 0.000 2.642 74 G HA2 -0.109 3.852 3.960 0.001 0.000 0.231 74 G HA3 -0.109 3.852 3.960 0.001 0.000 0.231 74 G C 0.629 175.555 174.900 0.042 0.000 1.338 74 G CA -0.091 45.019 45.100 0.016 0.000 0.883 74 G HN 0.384 nan 8.290 nan 0.000 0.570 75 A N -0.622 122.246 122.820 0.079 0.000 2.390 75 A HA 0.512 4.832 4.320 0.001 0.000 0.232 75 A C 0.420 178.055 177.584 0.086 0.000 1.233 75 A CA 1.133 53.267 52.037 0.161 0.000 0.907 75 A CB 0.187 19.285 19.000 0.164 0.000 0.967 75 A HN 0.587 nan 8.150 nan 0.000 0.512 76 D N 0.768 121.174 120.400 0.010 0.000 2.181 76 D HA 0.600 5.241 4.640 0.001 0.000 0.248 76 D C -0.123 176.054 176.300 -0.204 0.000 1.020 76 D CA -0.027 53.941 54.000 -0.054 0.000 0.891 76 D CB 1.099 41.912 40.800 0.022 0.000 1.187 76 D HN 0.031 nan 8.370 nan 0.000 0.443 77 R N 0.536 120.871 120.500 -0.275 0.000 2.626 77 R HA 0.483 4.824 4.340 0.001 0.000 0.274 77 R C -1.094 174.973 176.300 -0.389 0.000 1.031 77 R CA -0.868 55.019 56.100 -0.355 0.000 0.898 77 R CB 1.546 31.591 30.300 -0.425 0.000 1.222 77 R HN 0.185 nan 8.270 nan 0.000 0.455 78 V N 1.919 121.662 119.914 -0.286 0.000 2.617 78 V HA 0.494 4.614 4.120 0.001 0.000 0.298 78 V C -0.041 175.930 176.094 -0.205 0.000 1.048 78 V CA -0.734 61.408 62.300 -0.263 0.000 0.964 78 V CB 2.052 33.776 31.823 -0.165 0.000 1.004 78 V HN 0.409 nan 8.190 nan 0.000 0.466 79 V N 5.203 124.911 119.914 -0.344 0.000 2.487 79 V HA 0.622 4.742 4.120 0.001 0.000 0.298 79 V C -0.551 175.390 176.094 -0.254 0.000 1.028 79 V CA -0.504 61.529 62.300 -0.446 0.000 0.860 79 V CB 1.296 32.594 31.823 -0.875 0.000 0.991 79 V HN 0.790 nan 8.190 nan 0.000 0.427 80 F N 3.086 122.960 119.950 -0.127 0.000 2.620 80 F HA 0.865 5.392 4.527 0.000 0.000 0.320 80 F C -0.311 175.575 175.800 0.144 0.000 1.069 80 F CA -0.995 56.989 58.000 -0.026 0.000 0.953 80 F CB 1.463 40.462 39.000 -0.001 0.000 1.322 80 F HN 0.495 nan 8.300 nan 0.000 0.479 81 N N -0.035 118.827 118.700 0.271 0.000 2.776 81 N HA 0.257 4.998 4.740 0.001 0.000 0.319 81 N C 0.368 176.129 175.510 0.418 0.000 1.316 81 N CA -0.354 52.831 53.050 0.224 0.000 0.890 81 N CB 0.322 38.920 38.487 0.185 0.000 1.165 81 N HN 0.738 nan 8.380 nan 0.000 0.596 82 E N -0.652 119.742 120.200 0.325 0.000 2.204 82 E HA 0.011 4.361 4.350 0.001 0.000 0.194 82 E C 0.381 177.250 176.600 0.449 0.000 0.989 82 E CA 1.172 57.820 56.400 0.413 0.000 0.824 82 E CB -0.501 29.361 29.700 0.269 0.000 0.756 82 E HN 0.698 nan 8.360 nan 0.000 0.477 83 N N 0.153 119.012 118.700 0.265 0.000 2.322 83 N HA 0.079 4.820 4.740 0.001 0.000 0.194 83 N C -0.373 175.110 175.510 -0.047 0.000 1.126 83 N CA 0.285 53.410 53.050 0.124 0.000 0.845 83 N CB -0.021 38.507 38.487 0.068 0.000 0.976 83 N HN 0.169 nan 8.380 nan 0.000 0.475 84 N N 0.725 119.397 118.700 -0.048 0.000 2.815 84 N HA -0.197 4.544 4.740 0.001 0.000 0.248 84 N C -1.293 174.135 175.510 -0.137 0.000 1.110 84 N CA 0.083 52.890 53.050 -0.405 0.000 0.699 84 N CB -0.523 37.348 38.487 -1.028 0.000 1.040 84 N HN 0.392 nan 8.380 nan 0.000 0.555 85 Q N 1.096 120.911 119.800 0.025 0.000 2.307 85 Q HA 0.369 4.709 4.340 0.001 0.000 0.262 85 Q C -0.069 175.965 176.000 0.057 0.000 0.961 85 Q CA -0.529 55.291 55.803 0.028 0.000 0.882 85 Q CB 2.291 31.056 28.738 0.046 0.000 1.264 85 Q HN 0.254 nan 8.270 nan 0.000 0.446 86 L N 1.867 123.089 121.223 -0.001 0.000 2.410 86 L HA 0.169 4.509 4.340 0.001 0.000 0.273 86 L C 0.334 177.135 176.870 -0.115 0.000 1.152 86 L CA 0.367 55.177 54.840 -0.051 0.000 0.855 86 L CB 0.848 42.865 42.059 -0.071 0.000 1.129 86 L HN 0.909 nan 8.230 nan 0.000 0.463 87 A N 3.877 126.523 122.820 -0.290 0.000 1.993 87 A HA 0.549 4.869 4.320 0.001 0.000 0.207 87 A C 0.706 177.918 177.584 -0.620 0.000 1.224 87 A CA 0.703 52.410 52.037 -0.550 0.000 0.749 87 A CB 0.260 18.503 19.000 -1.262 0.000 0.884 87 A HN 0.878 nan 8.150 nan 0.000 0.467 88 G N -2.237 106.191 108.800 -0.620 0.000 2.322 88 G HA2 0.451 4.411 3.960 0.001 0.000 0.295 88 G HA3 0.451 4.411 3.960 0.001 0.000 0.295 88 G C -1.884 172.710 174.900 -0.509 0.000 1.369 88 G CA 0.014 44.853 45.100 -0.434 0.000 0.821 88 G HN 0.562 nan 8.290 nan 0.000 0.536 89 V N 1.247 120.892 119.914 -0.448 0.000 2.487 89 V HA 0.725 4.845 4.120 0.001 0.000 0.298 89 V C 0.350 176.221 176.094 -0.372 0.000 1.028 89 V CA -0.519 61.486 62.300 -0.491 0.000 0.860 89 V CB 0.936 32.345 31.823 -0.690 0.000 0.991 89 V HN 0.932 nan 8.190 nan 0.000 0.427 90 I N 1.271 121.590 120.570 -0.418 0.000 3.239 90 I HA 0.948 5.118 4.170 0.001 0.000 0.314 90 I C -0.549 175.482 176.117 -0.143 0.000 1.126 90 I CA -0.591 60.505 61.300 -0.340 0.000 0.973 90 I CB 2.675 40.331 38.000 -0.574 0.000 1.252 90 I HN 0.551 nan 8.210 nan 0.000 0.463 91 T N -1.085 113.542 114.554 0.122 0.000 2.889 91 T HA 0.422 4.773 4.350 0.001 0.000 0.315 91 T C -0.213 174.694 174.700 0.345 0.000 1.291 91 T CA -0.320 61.921 62.100 0.235 0.000 1.028 91 T CB 1.326 70.272 68.868 0.131 0.000 1.235 91 T HN 0.792 nan 8.240 nan 0.000 0.491 92 H N 0.792 119.991 119.070 0.215 0.000 2.535 92 H HA 0.210 4.767 4.556 0.001 0.000 0.273 92 H C 0.750 176.091 175.328 0.022 0.000 0.983 92 H CA 0.175 56.196 56.048 -0.045 0.000 1.238 92 H CB 0.438 30.109 29.762 -0.152 0.000 1.412 92 H HN 0.372 nan 8.280 nan 0.000 0.562 93 T N 0.425 115.083 114.554 0.173 0.000 2.829 93 T HA 0.198 4.549 4.350 0.001 0.000 0.293 93 T C 1.281 176.043 174.700 0.104 0.000 0.970 93 T CA 0.896 63.066 62.100 0.117 0.000 1.168 93 T CB 0.513 69.439 68.868 0.097 0.000 0.911 93 T HN 0.695 nan 8.240 nan 0.000 0.535 94 G N 2.201 111.049 108.800 0.080 0.000 2.179 94 G HA2 -0.066 3.895 3.960 0.001 0.000 0.260 94 G HA3 -0.066 3.895 3.960 0.001 0.000 0.260 94 G C 0.161 175.110 174.900 0.081 0.000 0.977 94 G CA -0.055 45.088 45.100 0.072 0.000 0.641 94 G HN 1.162 nan 8.290 nan 0.000 0.533 95 A N 0.078 122.953 122.820 0.092 0.000 2.337 95 A HA 0.871 5.191 4.320 0.001 0.000 0.329 95 A C 0.535 178.149 177.584 0.050 0.000 1.146 95 A CA 0.682 52.775 52.037 0.093 0.000 0.800 95 A CB 1.154 20.239 19.000 0.142 0.000 1.220 95 A HN 1.836 nan 8.150 nan 0.000 0.472 96 S N 1.586 117.309 115.700 0.038 0.000 2.564 96 S HA 0.535 5.006 4.470 0.001 0.000 0.278 96 S C 1.104 175.693 174.600 -0.018 0.000 1.333 96 S CA 0.197 58.403 58.200 0.009 0.000 1.048 96 S CB 0.539 63.744 63.200 0.008 0.000 0.900 96 S HN 2.616 nan 8.310 nan 0.000 0.505 97 G N 3.625 112.400 108.800 -0.043 0.000 2.660 97 G HA2 -0.384 3.577 3.960 0.001 0.000 0.321 97 G HA3 -0.384 3.577 3.960 0.001 0.000 0.321 97 G C 0.231 175.032 174.900 -0.164 0.000 1.246 97 G CA 0.747 45.799 45.100 -0.080 0.000 1.000 97 G HN 0.961 nan 8.290 nan 0.000 0.550 98 N N 1.779 120.383 118.700 -0.161 0.000 2.238 98 N HA 0.212 4.952 4.740 0.001 0.000 0.222 98 N C 0.318 175.752 175.510 -0.126 0.000 1.133 98 N CA -0.176 52.703 53.050 -0.285 0.000 0.854 98 N CB 0.260 38.626 38.487 -0.201 0.000 1.041 98 N HN 0.446 nan 8.380 nan 0.000 0.510 99 N N 0.577 119.260 118.700 -0.029 0.000 2.354 99 N HA 0.198 4.938 4.740 0.001 0.000 0.246 99 N C -0.804 174.725 175.510 0.031 0.000 1.285 99 N CA 0.462 53.555 53.050 0.072 0.000 0.925 99 N CB 0.686 39.237 38.487 0.106 0.000 1.174 99 N HN -0.052 nan 8.380 nan 0.000 0.478 100 F N -0.529 119.604 119.950 0.305 0.000 2.593 100 F HA 0.457 4.985 4.527 0.002 0.000 0.320 100 F C 0.310 176.344 175.800 0.391 0.000 1.060 100 F CA -0.913 57.266 58.000 0.298 0.000 0.940 100 F CB 1.569 40.769 39.000 0.335 0.000 1.268 100 F HN 0.127 nan 8.300 nan 0.000 0.475 101 V N -1.703 118.536 119.914 0.540 0.000 3.001 101 V HA 0.653 4.773 4.120 0.001 0.000 0.314 101 V C -0.751 175.407 176.094 0.107 0.000 1.099 101 V CA -1.006 61.526 62.300 0.388 0.000 0.989 101 V CB 1.849 33.817 31.823 0.241 0.000 1.040 101 V HN 0.767 nan 8.190 nan 0.000 0.434 102 E N 0.730 120.856 120.200 -0.122 0.000 2.313 102 E HA 0.395 4.745 4.350 0.001 0.000 0.272 102 E C -0.884 175.681 176.600 -0.059 0.000 1.038 102 E CA -0.580 55.642 56.400 -0.297 0.000 0.863 102 E CB 1.610 31.097 29.700 -0.354 0.000 1.060 102 E HN 0.823 nan 8.360 nan 0.000 0.402 103 c N 2.666 121.247 118.600 -0.032 0.000 2.585 103 c HA 0.207 4.777 4.570 0.001 0.000 0.406 103 c C 1.206 175.352 174.090 0.092 0.000 1.312 103 c CA -0.499 55.872 56.329 0.071 0.000 1.924 103 c CB -0.736 41.852 42.510 0.129 0.000 2.578 103 c HN 0.712 nan 8.230 nan 0.000 0.580 104 T N 0.000 114.596 114.554 0.069 0.000 3.816 104 T HA 0.000 4.350 4.350 0.001 0.000 0.228 104 T CA 0.000 62.119 62.100 0.031 0.000 1.349 104 T CB 0.000 68.880 68.868 0.019 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658