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 1lov_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYAWP 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 0.000 177.568 177.584 -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 1.275 119.857 118.600 -0.031 0.000 2.369 2 c HA 0.470 4.800 4.570 -0.400 0.000 0.358 2 c C 1.200 175.253 174.090 -0.060 0.000 1.274 2 c CA -0.324 55.991 56.329 -0.023 0.000 1.935 2 c CB 0.262 42.762 42.510 -0.016 0.000 2.431 2 c HN 0.854 nan 8.230 nan 0.000 0.545 3 D N 0.126 120.483 120.400 -0.072 0.000 2.234 3 D HA 0.007 4.407 4.640 -0.400 0.000 0.205 3 D C -0.390 175.584 176.300 -0.544 0.000 0.962 3 D CA 1.582 55.413 54.000 -0.282 0.000 0.855 3 D CB 0.227 40.878 40.800 -0.248 0.000 0.951 3 D HN 0.665 nan 8.370 nan 0.000 0.500 4 Y N -0.519 119.821 120.300 0.066 0.000 2.396 4 Y HA 0.288 4.719 4.550 -0.199 0.000 0.332 4 Y C -0.325 175.632 175.900 0.095 0.000 1.034 4 Y CA -0.774 57.376 58.100 0.083 0.000 1.057 4 Y CB 2.205 40.735 38.460 0.117 0.000 1.220 4 Y HN -0.424 nan 8.280 nan 0.000 0.440 5 T N 2.822 117.488 114.554 0.187 0.000 2.791 5 T HA 0.366 4.475 4.350 -0.400 0.000 0.288 5 T C -0.914 173.857 174.700 0.119 0.000 0.999 5 T CA -0.422 61.739 62.100 0.101 0.000 0.952 5 T CB 0.119 69.010 68.868 0.037 0.000 0.938 5 T HN 0.653 nan 8.240 nan 0.000 0.444 6 c N 4.195 122.869 118.600 0.123 0.000 2.242 6 c HA 0.747 5.077 4.570 -0.400 0.000 0.317 6 c C 1.680 175.814 174.090 0.073 0.000 1.087 6 c CA -0.152 56.253 56.329 0.127 0.000 1.535 6 c CB -1.016 41.627 42.510 0.223 0.000 1.893 6 c HN 1.279 nan 8.230 nan 0.000 0.426 7 G N 3.968 112.802 108.800 0.057 0.000 2.601 7 G HA2 -0.304 3.415 3.960 -0.400 0.000 0.306 7 G HA3 -0.304 3.415 3.960 -0.400 0.000 0.306 7 G C 1.130 176.038 174.900 0.013 0.000 1.172 7 G CA 0.714 45.838 45.100 0.039 0.000 0.966 7 G HN 0.622 nan 8.290 nan 0.000 0.542 8 S N 1.844 117.544 115.700 -0.001 0.000 2.524 8 S HA 0.222 4.452 4.470 -0.400 0.000 0.215 8 S C 0.589 175.148 174.600 -0.070 0.000 0.986 8 S CA -0.002 58.183 58.200 -0.025 0.000 0.911 8 S CB 0.083 63.272 63.200 -0.017 0.000 0.805 8 S HN 0.567 nan 8.310 nan 0.000 0.501 9 N N 1.411 120.053 118.700 -0.096 0.000 2.499 9 N HA 0.245 4.745 4.740 -0.400 0.000 0.281 9 N C -0.912 174.369 175.510 -0.382 0.000 1.098 9 N CA -0.134 52.760 53.050 -0.260 0.000 0.979 9 N CB 1.247 39.567 38.487 -0.277 0.000 1.121 9 N HN 0.133 nan 8.380 nan 0.000 0.466 10 c N 3.981 122.295 118.600 -0.478 0.000 2.322 10 c HA 0.589 4.919 4.570 -0.400 0.000 0.324 10 c C -1.208 172.588 174.090 -0.491 0.000 1.284 10 c CA -0.524 55.599 56.329 -0.345 0.000 1.606 10 c CB -1.451 40.956 42.510 -0.172 0.000 2.251 10 c HN 0.584 nan 8.230 nan 0.000 0.502 11 Y N 3.501 123.847 120.300 0.076 0.000 2.425 11 Y HA 0.551 4.885 4.550 -0.360 0.000 0.344 11 Y C 0.644 176.621 175.900 0.129 0.000 0.969 11 Y CA -0.471 57.689 58.100 0.100 0.000 1.052 11 Y CB 1.885 40.417 38.460 0.119 0.000 1.215 11 Y HN 0.746 nan 8.280 nan 0.000 0.451 12 S N -0.331 115.530 115.700 0.268 0.000 2.713 12 S HA 0.339 4.569 4.470 -0.400 0.000 0.283 12 S C 0.779 175.512 174.600 0.221 0.000 1.161 12 S CA -0.448 57.857 58.200 0.175 0.000 0.999 12 S CB 1.540 64.802 63.200 0.104 0.000 1.039 12 S HN 0.592 nan 8.310 nan 0.000 0.548 13 S N 1.334 117.133 115.700 0.165 0.000 2.400 13 S HA -0.133 4.097 4.470 -0.400 0.000 0.232 13 S C 2.219 176.887 174.600 0.113 0.000 1.025 13 S CA 1.513 59.822 58.200 0.182 0.000 0.993 13 S CB -0.770 62.496 63.200 0.110 0.000 0.808 13 S HN 0.923 nan 8.310 nan 0.000 0.478 14 S N 2.082 117.833 115.700 0.085 0.000 2.383 14 S HA -0.143 4.087 4.470 -0.400 0.000 0.227 14 S C 1.376 176.013 174.600 0.061 0.000 1.026 14 S CA 1.113 59.347 58.200 0.057 0.000 0.981 14 S CB -0.500 62.728 63.200 0.048 0.000 0.818 14 S HN 0.373 nan 8.310 nan 0.000 0.472 15 D N 1.633 122.090 120.400 0.095 0.000 2.117 15 D HA -0.047 4.353 4.640 -0.400 0.000 0.197 15 D C 2.181 178.492 176.300 0.019 0.000 0.987 15 D CA 1.203 55.259 54.000 0.094 0.000 0.829 15 D CB -0.466 40.457 40.800 0.205 0.000 0.961 15 D HN 0.354 nan 8.370 nan 0.000 0.460 16 V N 1.028 120.942 119.914 -0.000 0.000 2.358 16 V HA -0.198 3.681 4.120 -0.400 0.000 0.246 16 V C 2.550 178.609 176.094 -0.059 0.000 1.047 16 V CA 1.565 63.809 62.300 -0.093 0.000 1.035 16 V CB -0.515 31.224 31.823 -0.140 0.000 0.658 16 V HN 0.122 nan 8.190 nan 0.000 0.452 17 S N -0.240 115.446 115.700 -0.023 0.000 2.368 17 S HA -0.201 4.028 4.470 -0.400 0.000 0.225 17 S C 2.087 176.660 174.600 -0.046 0.000 1.030 17 S CA 1.955 60.131 58.200 -0.040 0.000 0.999 17 S CB -0.419 62.768 63.200 -0.021 0.000 0.844 17 S HN 0.686 nan 8.310 nan 0.000 0.459 18 T N 2.335 116.880 114.554 -0.014 0.000 2.708 18 T HA -0.021 4.089 4.350 -0.400 0.000 0.266 18 T C 2.172 176.877 174.700 0.009 0.000 1.037 18 T CA 1.245 63.344 62.100 -0.002 0.000 1.146 18 T CB -0.495 68.390 68.868 0.028 0.000 0.865 18 T HN 0.462 nan 8.240 nan 0.000 0.435 19 A N 1.192 124.038 122.820 0.043 0.000 1.902 19 A HA -0.162 3.918 4.320 -0.400 0.000 0.217 19 A C 2.280 179.884 177.584 0.033 0.000 1.181 19 A CA 1.893 54.025 52.037 0.159 0.000 0.623 19 A CB -0.778 18.320 19.000 0.164 0.000 0.818 19 A HN 0.574 nan 8.150 nan 0.000 0.443 20 Q N -0.457 119.310 119.800 -0.055 0.000 2.084 20 Q HA -0.145 3.954 4.340 -0.400 0.000 0.202 20 Q C 2.147 177.909 176.000 -0.397 0.000 0.978 20 Q CA 1.701 57.380 55.803 -0.207 0.000 0.844 20 Q CB -0.363 28.270 28.738 -0.175 0.000 0.898 20 Q HN 0.592 nan 8.270 nan 0.000 0.426 21 A N 0.670 123.338 122.820 -0.255 0.000 1.933 21 A HA -0.117 3.963 4.320 -0.400 0.000 0.218 21 A C 2.256 179.675 177.584 -0.276 0.000 1.175 21 A CA 1.681 53.583 52.037 -0.225 0.000 0.628 21 A CB -0.918 18.002 19.000 -0.132 0.000 0.814 21 A HN 0.573 nan 8.150 nan 0.000 0.444 22 A N -0.513 122.122 122.820 -0.307 0.000 1.873 22 A HA 0.171 4.250 4.320 -0.400 0.000 0.215 22 A C 2.428 179.527 177.584 -0.808 0.000 1.186 22 A CA 1.855 53.657 52.037 -0.392 0.000 0.616 22 A CB -1.391 17.499 19.000 -0.182 0.000 0.823 22 A HN 0.700 nan 8.150 nan 0.000 0.442 23 G N -1.813 106.230 108.800 -1.262 0.000 2.421 23 G HA2 -0.269 3.450 3.960 -0.400 0.000 0.216 23 G HA3 -0.269 3.450 3.960 -0.400 0.000 0.216 23 G C 1.577 176.123 174.900 -0.591 0.000 1.171 23 G CA 1.277 45.584 45.100 -1.321 0.000 0.775 23 G HN 0.531 nan 8.290 nan 0.000 0.543 24 Y N 1.623 121.357 120.300 -0.943 0.000 2.224 24 Y HA -0.081 4.229 4.550 -0.399 0.000 0.289 24 Y C 2.741 178.440 175.900 -0.334 0.000 1.146 24 Y CA 1.950 59.605 58.100 -0.741 0.000 1.182 24 Y CB -0.157 37.813 38.460 -0.817 0.000 0.983 24 Y HN 0.181 nan 8.280 nan 0.000 0.524 25 K N 0.564 120.754 120.400 -0.350 0.000 2.032 25 K HA -0.169 3.911 4.320 -0.400 0.000 0.209 25 K C 1.971 178.391 176.600 -0.300 0.000 1.048 25 K CA 2.052 58.159 56.287 -0.301 0.000 0.927 25 K CB -0.804 31.569 32.500 -0.212 0.000 0.712 25 K HN 0.465 nan 8.250 nan 0.000 0.441 26 L N -0.368 120.685 121.223 -0.283 0.000 2.083 26 L HA -0.189 3.911 4.340 -0.400 0.000 0.209 26 L C 2.536 179.308 176.870 -0.163 0.000 1.083 26 L CA 1.705 56.436 54.840 -0.182 0.000 0.752 26 L CB -0.627 41.347 42.059 -0.142 0.000 0.899 26 L HN 0.415 nan 8.230 nan 0.000 0.433 27 H N 0.193 119.089 119.070 -0.289 0.000 2.321 27 H HA -0.155 4.167 4.556 -0.391 0.000 0.300 27 H C 2.173 177.278 175.328 -0.371 0.000 1.087 27 H CA 1.656 57.512 56.048 -0.319 0.000 1.319 27 H CB 0.178 29.717 29.762 -0.372 0.000 1.379 27 H HN 0.152 nan 8.280 nan 0.000 0.501 28 E N 0.353 120.165 120.200 -0.647 0.000 2.077 28 E HA -0.133 3.976 4.350 -0.400 0.000 0.193 28 E C 1.653 178.027 176.600 -0.376 0.000 0.989 28 E CA 1.182 57.229 56.400 -0.588 0.000 0.800 28 E CB -0.165 29.202 29.700 -0.555 0.000 0.746 28 E HN 0.664 nan 8.360 nan 0.000 0.452 29 D N -0.526 119.701 120.400 -0.289 0.000 2.317 29 D HA 0.001 4.401 4.640 -0.400 0.000 0.211 29 D C 1.033 177.236 176.300 -0.161 0.000 0.966 29 D CA 1.064 54.952 54.000 -0.187 0.000 0.876 29 D CB 0.206 40.922 40.800 -0.139 0.000 0.927 29 D HN 0.311 nan 8.370 nan 0.000 0.519 30 G N 1.350 110.033 108.800 -0.196 0.000 2.171 30 G HA2 -0.252 3.468 3.960 -0.400 0.000 0.238 30 G HA3 -0.252 3.468 3.960 -0.400 0.000 0.238 30 G C -0.104 174.762 174.900 -0.057 0.000 1.039 30 G CA -0.049 44.970 45.100 -0.136 0.000 0.759 30 G HN 0.349 nan 8.290 nan 0.000 0.501 31 E N -0.444 119.733 120.200 -0.038 0.000 2.320 31 E HA 0.767 4.877 4.350 -0.400 0.000 0.264 31 E C 0.215 176.863 176.600 0.080 0.000 0.923 31 E CA -0.322 56.088 56.400 0.017 0.000 0.796 31 E CB 1.899 31.603 29.700 0.007 0.000 1.262 31 E HN 0.435 nan 8.360 nan 0.000 0.428 32 T N -2.295 112.332 114.554 0.121 0.000 2.883 32 T HA 0.679 4.788 4.350 -0.400 0.000 0.296 32 T C -1.067 173.769 174.700 0.228 0.000 1.117 32 T CA -0.819 61.405 62.100 0.207 0.000 1.006 32 T CB 1.649 70.630 68.868 0.188 0.000 1.191 32 T HN 0.279 nan 8.240 nan 0.000 0.508 33 V N 0.140 120.257 119.914 0.339 0.000 2.925 33 V HA 0.834 4.714 4.120 -0.400 0.000 0.311 33 V C 0.123 176.436 176.094 0.365 0.000 1.104 33 V CA 0.924 63.410 62.300 0.309 0.000 0.954 33 V CB 1.043 33.077 31.823 0.352 0.000 1.022 33 V HN 2.132 nan 8.190 nan 0.000 0.427 34 G N 4.188 113.133 108.800 0.242 0.000 2.712 34 G HA2 -0.129 3.591 3.960 -0.400 0.000 0.686 34 G HA3 -0.129 3.591 3.960 -0.400 0.000 0.686 34 G C 0.439 175.451 174.900 0.186 0.000 1.321 34 G CA -0.005 45.262 45.100 0.279 0.000 0.813 34 G HN 1.395 nan 8.290 nan 0.000 0.599 35 S N 0.320 116.115 115.700 0.158 0.000 2.423 35 S HA -0.087 4.142 4.470 -0.400 0.000 0.231 35 S C 1.919 176.558 174.600 0.066 0.000 1.014 35 S CA 1.456 59.715 58.200 0.099 0.000 0.965 35 S CB -0.151 63.104 63.200 0.090 0.000 0.785 35 S HN 0.634 nan 8.310 nan 0.000 0.495 36 N N 1.281 120.003 118.700 0.037 0.000 2.398 36 N HA 0.144 4.644 4.740 -0.400 0.000 0.188 36 N C -0.339 175.103 175.510 -0.114 0.000 1.122 36 N CA 0.102 53.104 53.050 -0.081 0.000 0.866 36 N CB 0.036 38.388 38.487 -0.225 0.000 0.970 36 N HN 0.068 nan 8.380 nan 0.000 0.462 37 S N 0.893 116.570 115.700 -0.040 0.000 3.477 37 S HA -0.211 4.018 4.470 -0.400 0.000 0.426 37 S C -0.603 174.054 174.600 0.094 0.000 0.874 37 S CA 0.326 58.569 58.200 0.071 0.000 1.341 37 S CB -1.682 61.575 63.200 0.094 0.000 0.917 37 S HN 0.320 nan 8.310 nan 0.000 0.607 38 Y N 1.786 122.246 120.300 0.267 0.000 2.320 38 Y HA 0.490 4.801 4.550 -0.397 0.000 0.324 38 Y C -1.399 174.802 175.900 0.503 0.000 1.190 38 Y CA -2.152 56.095 58.100 0.245 0.000 1.215 38 Y CB 0.491 38.947 38.460 -0.006 0.000 1.221 38 Y HN 0.172 nan 8.280 nan 0.000 0.486 39 P HA 0.081 nan 4.420 nan 0.000 0.274 39 P C -1.065 176.541 177.300 0.510 0.000 1.231 39 P CA 0.049 63.530 63.100 0.635 0.000 0.790 39 P CB 0.960 32.980 31.700 0.533 0.000 0.951 40 H N 0.044 119.339 119.070 0.376 0.000 2.479 40 H HA 0.257 4.574 4.556 -0.399 0.000 0.335 40 H C 0.553 176.043 175.328 0.271 0.000 1.142 40 H CA -0.980 55.224 56.048 0.260 0.000 1.234 40 H CB 1.668 31.567 29.762 0.229 0.000 1.503 40 H HN 0.357 nan 8.280 nan 0.000 0.510 41 K N 2.613 123.207 120.400 0.322 0.000 2.350 41 K HA 0.011 4.091 4.320 -0.400 0.000 0.279 41 K C -1.369 175.274 176.600 0.071 0.000 1.027 41 K CA -0.219 56.112 56.287 0.074 0.000 0.969 41 K CB 0.446 32.952 32.500 0.010 0.000 0.954 41 K HN 0.464 nan 8.250 nan 0.000 0.474 42 Y N 4.892 125.097 120.300 -0.159 0.000 2.328 42 Y HA 0.250 4.589 4.550 -0.351 0.000 0.337 42 Y C 0.254 176.091 175.900 -0.104 0.000 0.966 42 Y CA -0.619 57.434 58.100 -0.079 0.000 1.136 42 Y CB 1.080 39.489 38.460 -0.086 0.000 1.170 42 Y HN 0.739 nan 8.280 nan 0.000 0.470 43 N N 3.714 121.965 118.700 -0.748 0.000 2.446 43 N HA -0.125 4.375 4.740 -0.400 0.000 0.179 43 N C 0.049 175.079 175.510 -0.801 0.000 1.054 43 N CA 0.808 53.380 53.050 -0.798 0.000 0.905 43 N CB -0.131 37.615 38.487 -1.233 0.000 0.973 43 N HN 0.795 nan 8.380 nan 0.000 0.448 44 N N -0.050 117.920 118.700 -1.218 0.000 2.756 44 N HA -0.219 4.281 4.740 -0.400 0.000 0.248 44 N C -0.083 175.215 175.510 -0.353 0.000 1.062 44 N CA 0.142 52.832 53.050 -0.600 0.000 0.696 44 N CB -1.651 36.852 38.487 0.026 0.000 0.946 44 N HN 0.187 nan 8.380 nan 0.000 0.548 45 Y N -0.114 120.022 120.300 -0.275 0.000 2.274 45 Y HA -0.072 4.241 4.550 -0.394 0.000 0.290 45 Y C 2.053 177.831 175.900 -0.202 0.000 1.145 45 Y CA 1.354 59.352 58.100 -0.170 0.000 1.203 45 Y CB -0.153 38.241 38.460 -0.110 0.000 0.984 45 Y HN 0.317 nan 8.280 nan 0.000 0.533 46 E N -0.446 119.669 120.200 -0.143 0.000 2.160 46 E HA -0.039 4.071 4.350 -0.400 0.000 0.195 46 E C 1.878 178.173 176.600 -0.509 0.000 0.991 46 E CA 1.204 57.350 56.400 -0.423 0.000 0.810 46 E CB -0.576 28.535 29.700 -0.983 0.000 0.742 46 E HN 0.428 nan 8.360 nan 0.000 0.466 47 G N -0.239 108.298 108.800 -0.438 0.000 2.171 47 G HA2 -0.258 3.461 3.960 -0.400 0.000 0.238 47 G HA3 -0.258 3.461 3.960 -0.400 0.000 0.238 47 G C -0.279 174.418 174.900 -0.337 0.000 1.039 47 G CA -0.226 44.698 45.100 -0.293 0.000 0.759 47 G HN 0.100 nan 8.290 nan 0.000 0.501 48 F N 1.282 121.031 119.950 -0.334 0.000 2.553 48 F HA 0.324 4.635 4.527 -0.360 0.000 0.356 48 F C 1.222 176.634 175.800 -0.646 0.000 1.142 48 F CA -0.488 57.161 58.000 -0.585 0.000 1.322 48 F CB 0.564 38.933 39.000 -1.052 0.000 1.126 48 F HN 0.272 nan 8.300 nan 0.000 0.599 49 D N 1.940 122.216 120.400 -0.207 0.000 2.713 49 D HA 0.089 4.489 4.640 -0.400 0.000 0.229 49 D C -0.582 175.688 176.300 -0.050 0.000 1.136 49 D CA -0.321 53.613 54.000 -0.109 0.000 1.010 49 D CB -1.124 39.665 40.800 -0.019 0.000 1.084 49 D HN -0.030 nan 8.370 nan 0.000 0.495 50 F N 0.917 120.905 119.950 0.063 0.000 2.471 50 F HA 0.128 4.457 4.527 -0.330 0.000 0.353 50 F C 2.093 177.933 175.800 0.067 0.000 1.113 50 F CA -1.091 56.919 58.000 0.016 0.000 1.262 50 F CB 1.095 40.040 39.000 -0.091 0.000 1.146 50 F HN 0.216 nan 8.300 nan 0.000 0.578 51 S N 0.114 115.970 115.700 0.260 0.000 2.558 51 S HA 0.203 4.433 4.470 -0.400 0.000 0.217 51 S C 0.194 174.891 174.600 0.162 0.000 0.975 51 S CA 0.157 58.457 58.200 0.167 0.000 0.912 51 S CB -0.875 62.394 63.200 0.115 0.000 0.776 51 S HN 0.418 nan 8.310 nan 0.000 0.526 52 V N -1.167 118.872 119.914 0.208 0.000 2.769 52 V HA 0.759 4.639 4.120 -0.400 0.000 0.312 52 V C 0.157 176.413 176.094 0.270 0.000 1.058 52 V CA -0.947 61.464 62.300 0.184 0.000 0.952 52 V CB 1.378 33.282 31.823 0.136 0.000 1.019 52 V HN 0.179 nan 8.190 nan 0.000 0.445 53 S N 2.073 117.861 115.700 0.146 0.000 2.592 53 S HA 0.484 4.714 4.470 -0.400 0.000 0.271 53 S C 0.542 175.039 174.600 -0.171 0.000 1.326 53 S CA 0.132 58.361 58.200 0.049 0.000 1.024 53 S CB 0.664 63.868 63.200 0.007 0.000 0.921 53 S HN 1.686 nan 8.310 nan 0.000 0.527 54 S N 3.557 118.963 115.700 -0.490 0.000 2.661 54 S HA 0.560 4.789 4.470 -0.400 0.000 0.265 54 S C -2.724 171.620 174.600 -0.427 0.000 1.225 54 S CA -1.126 56.474 58.200 -1.001 0.000 0.986 54 S CB -0.511 62.081 63.200 -1.015 0.000 1.008 54 S HN 0.607 nan 8.310 nan 0.000 0.565 55 P HA 0.319 nan 4.420 nan 0.000 0.269 55 P C -1.202 175.680 177.300 -0.696 0.000 1.215 55 P CA -0.075 62.698 63.100 -0.544 0.000 0.780 55 P CB 0.088 31.584 31.700 -0.338 0.000 0.898 56 Y N 0.386 120.401 120.300 -0.475 0.000 2.528 56 Y HA 0.580 4.905 4.550 -0.375 0.000 0.335 56 Y C -0.194 175.180 175.900 -0.876 0.000 1.093 56 Y CA -0.239 57.576 58.100 -0.475 0.000 1.134 56 Y CB 1.158 39.525 38.460 -0.154 0.000 1.253 56 Y HN 0.309 nan 8.280 nan 0.000 0.478 57 Y N -0.167 119.962 120.300 -0.285 0.000 2.492 57 Y HA 0.713 5.013 4.550 -0.415 0.000 0.346 57 Y C -0.396 175.156 175.900 -0.580 0.000 0.997 57 Y CA -1.481 56.344 58.100 -0.458 0.000 1.025 57 Y CB 1.939 39.923 38.460 -0.794 0.000 1.263 57 Y HN 0.674 nan 8.280 nan 0.000 0.454 58 A N 3.667 126.436 122.820 -0.084 0.000 2.317 58 A HA 0.685 4.765 4.320 -0.400 0.000 0.327 58 A C -1.650 175.993 177.584 0.099 0.000 1.178 58 A CA -0.564 51.397 52.037 -0.128 0.000 0.817 58 A CB 1.026 19.954 19.000 -0.120 0.000 1.189 58 A HN 0.813 nan 8.150 nan 0.000 0.489 59 W N 4.049 125.247 121.300 -0.170 0.000 2.998 59 W HA 0.494 4.890 4.660 -0.440 0.000 0.335 59 W C -3.411 172.914 176.519 -0.325 0.000 1.110 59 W CA -2.485 54.779 57.345 -0.135 0.000 1.230 59 W CB 2.109 31.658 29.460 0.148 0.000 1.405 59 W HN 0.418 nan 8.180 nan 0.000 0.493 60 P HA 0.163 nan 4.420 nan 0.000 0.271 60 P C -0.577 176.279 177.300 -0.741 0.000 1.216 60 P CA 0.361 62.807 63.100 -1.090 0.000 0.771 60 P CB 1.109 31.840 31.700 -1.615 0.000 0.864 61 I N 3.643 123.947 120.570 -0.442 0.000 2.433 61 I HA 0.357 4.287 4.170 -0.400 0.000 0.292 61 I C -1.228 174.773 176.117 -0.194 0.000 1.001 61 I CA -1.068 60.045 61.300 -0.312 0.000 1.119 61 I CB 0.874 38.578 38.000 -0.492 0.000 1.289 61 I HN 0.111 nan 8.210 nan 0.000 0.438 62 L N 6.515 127.719 121.223 -0.032 0.000 2.317 62 L HA 0.382 4.482 4.340 -0.400 0.000 0.281 62 L C 1.371 178.402 176.870 0.268 0.000 1.024 62 L CA -0.501 54.396 54.840 0.095 0.000 0.810 62 L CB 1.924 44.026 42.059 0.072 0.000 1.240 62 L HN 0.748 nan 8.230 nan 0.000 0.427 63 S N -0.705 115.148 115.700 0.255 0.000 2.474 63 S HA -0.147 4.082 4.470 -0.400 0.000 0.235 63 S C 1.704 176.353 174.600 0.081 0.000 0.997 63 S CA 0.858 59.146 58.200 0.146 0.000 0.949 63 S CB -0.275 62.925 63.200 -0.001 0.000 0.766 63 S HN 0.799 nan 8.310 nan 0.000 0.517 64 S N 0.572 116.323 115.700 0.085 0.000 2.481 64 S HA 0.357 4.587 4.470 -0.400 0.000 0.231 64 S C 1.800 176.441 174.600 0.067 0.000 0.996 64 S CA 0.724 58.959 58.200 0.058 0.000 0.942 64 S CB -0.776 62.454 63.200 0.049 0.000 0.768 64 S HN 1.407 nan 8.310 nan 0.000 0.520 65 G N 0.879 109.741 108.800 0.103 0.000 2.234 65 G HA2 -0.199 3.521 3.960 -0.400 0.000 0.235 65 G HA3 -0.199 3.521 3.960 -0.400 0.000 0.235 65 G C -0.274 174.678 174.900 0.087 0.000 0.997 65 G CA 0.092 45.252 45.100 0.100 0.000 0.623 65 G HN 0.556 nan 8.290 nan 0.000 0.514 66 D N 0.504 120.951 120.400 0.077 0.000 2.344 66 D HA 0.435 4.835 4.640 -0.400 0.000 0.244 66 D C 0.714 177.071 176.300 0.096 0.000 1.134 66 D CA -0.043 53.999 54.000 0.071 0.000 0.930 66 D CB 1.900 42.732 40.800 0.053 0.000 1.175 66 D HN 0.133 nan 8.370 nan 0.000 0.437 67 V N 1.973 121.952 119.914 0.109 0.000 2.546 67 V HA -0.040 3.840 4.120 -0.400 0.000 0.284 67 V C 0.072 176.276 176.094 0.184 0.000 1.050 67 V CA -0.604 61.806 62.300 0.182 0.000 0.981 67 V CB 0.569 32.504 31.823 0.187 0.000 0.990 67 V HN 0.384 nan 8.190 nan 0.000 0.474 68 Y N 4.364 124.704 120.300 0.067 0.000 2.717 68 Y HA 0.141 4.455 4.550 -0.394 0.000 0.330 68 Y C 1.226 177.167 175.900 0.068 0.000 1.217 68 Y CA 0.676 58.714 58.100 -0.104 0.000 1.506 68 Y CB 0.883 38.978 38.460 -0.608 0.000 1.268 68 Y HN 0.723 nan 8.280 nan 0.000 0.561 69 S N 3.121 118.455 115.700 -0.610 0.000 3.009 69 S HA 0.612 4.842 4.470 -0.400 0.000 0.254 69 S C 0.190 174.462 174.600 -0.546 0.000 1.004 69 S CA -0.057 57.918 58.200 -0.374 0.000 1.119 69 S CB -0.196 62.922 63.200 -0.137 0.000 1.075 69 S HN 1.551 nan 8.310 nan 0.000 0.618 70 G N -0.504 107.558 108.800 -1.231 0.000 2.392 70 G HA2 0.474 4.194 3.960 -0.400 0.000 0.677 70 G HA3 0.474 4.194 3.960 -0.400 0.000 0.677 70 G C 0.139 174.821 174.900 -0.362 0.000 1.334 70 G CA -0.163 44.562 45.100 -0.625 0.000 0.961 70 G HN 1.959 nan 8.290 nan 0.000 0.616 71 G N -1.062 107.733 108.800 -0.008 0.000 2.660 71 G HA2 0.286 4.005 3.960 -0.400 0.000 0.215 71 G HA3 0.286 4.005 3.960 -0.400 0.000 0.215 71 G C 0.621 175.656 174.900 0.225 0.000 1.345 71 G CA 0.828 45.976 45.100 0.081 0.000 0.877 71 G HN 2.349 nan 8.290 nan 0.000 0.549 72 S N 1.707 117.500 115.700 0.155 0.000 2.555 72 S HA 0.375 4.605 4.470 -0.400 0.000 0.293 72 S C 0.149 174.844 174.600 0.159 0.000 1.248 72 S CA 0.234 58.518 58.200 0.140 0.000 1.096 72 S CB 0.686 63.935 63.200 0.081 0.000 0.881 72 S HN 0.666 nan 8.310 nan 0.000 0.498 73 P HA 0.208 nan 4.420 nan 0.000 0.245 73 P C 0.949 178.131 177.300 -0.197 0.000 1.206 73 P CA 0.675 63.598 63.100 -0.295 0.000 0.781 73 P CB -0.512 30.823 31.700 -0.610 0.000 0.994 74 G N 0.663 109.436 108.800 -0.045 0.000 2.698 74 G HA2 -0.137 3.583 3.960 -0.400 0.000 0.233 74 G HA3 -0.137 3.583 3.960 -0.400 0.000 0.233 74 G C 0.707 175.625 174.900 0.030 0.000 1.352 74 G CA -0.092 45.006 45.100 -0.003 0.000 0.879 74 G HN 0.368 nan 8.290 nan 0.000 0.567 75 A N -0.819 122.045 122.820 0.073 0.000 2.303 75 A HA 0.471 4.550 4.320 -0.400 0.000 0.217 75 A C 0.574 178.227 177.584 0.115 0.000 1.205 75 A CA 1.304 53.440 52.037 0.164 0.000 0.875 75 A CB 0.167 19.269 19.000 0.170 0.000 0.910 75 A HN 0.622 nan 8.150 nan 0.000 0.501 76 D N 0.820 121.233 120.400 0.022 0.000 2.175 76 D HA 0.541 4.940 4.640 -0.400 0.000 0.248 76 D C -0.166 176.008 176.300 -0.211 0.000 1.047 76 D CA -0.043 53.925 54.000 -0.053 0.000 0.883 76 D CB 1.058 41.863 40.800 0.009 0.000 1.180 76 D HN 0.066 nan 8.370 nan 0.000 0.438 77 R N 0.390 120.718 120.500 -0.288 0.000 2.673 77 R HA 0.471 4.571 4.340 -0.400 0.000 0.281 77 R C -0.760 175.300 176.300 -0.399 0.000 0.991 77 R CA -0.971 54.903 56.100 -0.378 0.000 0.896 77 R CB 1.856 31.883 30.300 -0.454 0.000 1.201 77 R HN 0.331 nan 8.270 nan 0.000 0.457 78 V N -0.740 118.999 119.914 -0.291 0.000 2.472 78 V HA 0.660 4.540 4.120 -0.400 0.000 0.290 78 V C 0.039 175.989 176.094 -0.241 0.000 1.037 78 V CA -0.782 61.368 62.300 -0.251 0.000 0.908 78 V CB 1.795 33.567 31.823 -0.084 0.000 0.985 78 V HN 0.359 nan 8.190 nan 0.000 0.454 79 V N 6.423 126.113 119.914 -0.373 0.000 2.384 79 V HA 0.686 4.566 4.120 -0.400 0.000 0.287 79 V C -0.271 175.633 176.094 -0.316 0.000 1.020 79 V CA -0.267 61.735 62.300 -0.498 0.000 0.850 79 V CB 0.886 32.226 31.823 -0.805 0.000 0.987 79 V HN 0.977 nan 8.190 nan 0.000 0.436 80 F N 2.849 122.722 119.950 -0.127 0.000 2.620 80 F HA 0.871 5.119 4.527 -0.465 0.000 0.320 80 F C -0.313 175.552 175.800 0.109 0.000 1.069 80 F CA -1.269 56.696 58.000 -0.060 0.000 0.953 80 F CB 1.266 40.236 39.000 -0.051 0.000 1.322 80 F HN 0.485 nan 8.300 nan 0.000 0.479 81 N N -0.409 118.505 118.700 0.355 0.000 2.604 81 N HA 0.256 4.756 4.740 -0.400 0.000 0.297 81 N C 0.464 176.238 175.510 0.440 0.000 1.266 81 N CA -0.486 52.744 53.050 0.300 0.000 0.961 81 N CB 0.348 38.929 38.487 0.156 0.000 1.166 81 N HN 0.775 nan 8.380 nan 0.000 0.601 82 E N -0.648 119.764 120.200 0.353 0.000 2.209 82 E HA -0.179 3.931 4.350 -0.400 0.000 0.196 82 E C 0.614 177.437 176.600 0.371 0.000 0.993 82 E CA 1.211 57.871 56.400 0.433 0.000 0.819 82 E CB -0.369 29.517 29.700 0.309 0.000 0.745 82 E HN 0.713 nan 8.360 nan 0.000 0.477 83 N N -0.168 118.640 118.700 0.180 0.000 2.314 83 N HA -0.025 4.475 4.740 -0.400 0.000 0.200 83 N C -0.365 175.037 175.510 -0.180 0.000 1.135 83 N CA 0.420 53.501 53.050 0.051 0.000 0.835 83 N CB -0.150 38.356 38.487 0.032 0.000 0.989 83 N HN 0.214 nan 8.380 nan 0.000 0.478 84 N N 0.607 119.086 118.700 -0.367 0.000 2.780 84 N HA -0.183 4.317 4.740 -0.400 0.000 0.248 84 N C -1.311 173.995 175.510 -0.340 0.000 1.102 84 N CA 0.210 52.773 53.050 -0.810 0.000 0.697 84 N CB -0.607 37.025 38.487 -1.425 0.000 1.028 84 N HN 0.495 nan 8.380 nan 0.000 0.554 85 Q N 0.809 120.542 119.800 -0.112 0.000 2.256 85 Q HA 0.389 4.488 4.340 -0.400 0.000 0.257 85 Q C -0.338 175.656 176.000 -0.011 0.000 0.936 85 Q CA -0.845 54.924 55.803 -0.055 0.000 0.903 85 Q CB 2.010 30.742 28.738 -0.010 0.000 1.263 85 Q HN 0.265 nan 8.270 nan 0.000 0.440 86 L N 2.002 123.200 121.223 -0.042 0.000 2.418 86 L HA 0.171 4.271 4.340 -0.400 0.000 0.274 86 L C 0.383 177.180 176.870 -0.123 0.000 1.135 86 L CA 0.746 55.546 54.840 -0.066 0.000 0.870 86 L CB 0.636 42.652 42.059 -0.071 0.000 1.154 86 L HN 0.858 nan 8.230 nan 0.000 0.462 87 A N 3.717 126.368 122.820 -0.283 0.000 1.924 87 A HA 0.667 4.747 4.320 -0.400 0.000 0.211 87 A C 0.947 178.210 177.584 -0.536 0.000 1.198 87 A CA 0.865 52.555 52.037 -0.579 0.000 0.657 87 A CB -0.442 17.805 19.000 -1.255 0.000 0.852 87 A HN 1.040 nan 8.150 nan 0.000 0.454 88 G N -2.612 105.890 108.800 -0.496 0.000 2.315 88 G HA2 0.436 4.156 3.960 -0.400 0.000 0.294 88 G HA3 0.436 4.156 3.960 -0.400 0.000 0.294 88 G C -1.841 172.805 174.900 -0.424 0.000 1.300 88 G CA 0.016 44.933 45.100 -0.305 0.000 0.843 88 G HN 0.589 nan 8.290 nan 0.000 0.527 89 V N 1.223 120.891 119.914 -0.410 0.000 2.444 89 V HA 0.703 4.583 4.120 -0.400 0.000 0.294 89 V C 0.328 176.206 176.094 -0.360 0.000 1.022 89 V CA -0.534 61.489 62.300 -0.462 0.000 0.850 89 V CB 0.998 32.450 31.823 -0.617 0.000 0.992 89 V HN 0.939 nan 8.190 nan 0.000 0.426 90 I N 1.422 121.744 120.570 -0.414 0.000 3.108 90 I HA 0.964 4.894 4.170 -0.400 0.000 0.312 90 I C -0.487 175.524 176.117 -0.177 0.000 1.095 90 I CA -0.529 60.552 61.300 -0.365 0.000 1.000 90 I CB 2.662 40.298 38.000 -0.607 0.000 1.229 90 I HN 0.573 nan 8.210 nan 0.000 0.454 91 T N -0.478 114.117 114.554 0.067 0.000 2.889 91 T HA 0.383 4.493 4.350 -0.400 0.000 0.315 91 T C 0.081 174.947 174.700 0.276 0.000 1.291 91 T CA -0.394 61.811 62.100 0.175 0.000 1.028 91 T CB 1.281 70.217 68.868 0.112 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.580 120.780 119.070 0.216 0.000 2.535 92 H HA 0.161 4.486 4.556 -0.385 0.000 0.273 92 H C 0.779 176.127 175.328 0.033 0.000 0.983 92 H CA 0.621 56.666 56.048 -0.006 0.000 1.238 92 H CB 0.077 29.771 29.762 -0.113 0.000 1.412 92 H HN 0.482 nan 8.280 nan 0.000 0.562 93 T N 0.341 115.000 114.554 0.175 0.000 2.867 93 T HA 0.249 4.359 4.350 -0.400 0.000 0.297 93 T C 1.203 175.964 174.700 0.101 0.000 0.989 93 T CA 0.872 63.041 62.100 0.114 0.000 1.159 93 T CB 0.497 69.422 68.868 0.094 0.000 0.928 93 T HN 0.615 nan 8.240 nan 0.000 0.538 94 G N 1.938 110.785 108.800 0.078 0.000 2.159 94 G HA2 -0.018 3.702 3.960 -0.400 0.000 0.256 94 G HA3 -0.018 3.702 3.960 -0.400 0.000 0.256 94 G C 0.115 175.064 174.900 0.081 0.000 0.977 94 G CA -0.086 45.056 45.100 0.070 0.000 0.652 94 G HN 1.166 nan 8.290 nan 0.000 0.531 95 A N -0.114 122.761 122.820 0.091 0.000 2.355 95 A HA 0.898 4.978 4.320 -0.400 0.000 0.324 95 A C 0.490 178.107 177.584 0.055 0.000 1.117 95 A CA 0.598 52.691 52.037 0.095 0.000 0.785 95 A CB 1.214 20.299 19.000 0.141 0.000 1.254 95 A HN 1.828 nan 8.150 nan 0.000 0.453 96 S N 1.344 117.068 115.700 0.041 0.000 2.564 96 S HA 0.541 4.771 4.470 -0.400 0.000 0.278 96 S C 1.069 175.664 174.600 -0.009 0.000 1.333 96 S CA 0.183 58.391 58.200 0.013 0.000 1.048 96 S CB 0.513 63.720 63.200 0.011 0.000 0.900 96 S HN 2.619 nan 8.310 nan 0.000 0.505 97 G N 3.249 112.030 108.800 -0.032 0.000 2.651 97 G HA2 -0.373 3.347 3.960 -0.400 0.000 0.315 97 G HA3 -0.373 3.347 3.960 -0.400 0.000 0.315 97 G C 0.303 175.128 174.900 -0.125 0.000 1.258 97 G CA 0.614 45.675 45.100 -0.065 0.000 1.002 97 G HN 0.892 nan 8.290 nan 0.000 0.551 98 N N 1.718 120.340 118.700 -0.131 0.000 2.279 98 N HA 0.139 4.639 4.740 -0.400 0.000 0.226 98 N C 0.475 175.924 175.510 -0.101 0.000 1.126 98 N CA -0.170 52.741 53.050 -0.232 0.000 0.846 98 N CB 0.011 38.401 38.487 -0.161 0.000 1.050 98 N HN 0.495 nan 8.380 nan 0.000 0.502 99 N N 0.089 118.774 118.700 -0.024 0.000 2.347 99 N HA 0.263 4.763 4.740 -0.400 0.000 0.253 99 N C -0.996 174.514 175.510 0.000 0.000 1.274 99 N CA 0.040 53.116 53.050 0.044 0.000 0.941 99 N CB 0.649 39.186 38.487 0.083 0.000 1.200 99 N HN -0.080 nan 8.380 nan 0.000 0.514 100 F N -0.102 120.017 119.950 0.283 0.000 2.579 100 F HA 0.537 4.852 4.527 -0.353 0.000 0.324 100 F C 0.075 176.107 175.800 0.387 0.000 1.058 100 F CA -0.836 57.323 58.000 0.265 0.000 0.944 100 F CB 1.522 40.699 39.000 0.295 0.000 1.245 100 F HN 0.077 nan 8.300 nan 0.000 0.477 101 V N -1.761 118.454 119.914 0.502 0.000 2.962 101 V HA 0.609 4.489 4.120 -0.400 0.000 0.313 101 V C -0.701 175.441 176.094 0.080 0.000 1.099 101 V CA -1.093 61.429 62.300 0.371 0.000 0.971 101 V CB 1.762 33.717 31.823 0.220 0.000 1.028 101 V HN 0.755 nan 8.190 nan 0.000 0.430 102 E N 0.840 120.964 120.200 -0.127 0.000 2.366 102 E HA 0.347 4.457 4.350 -0.400 0.000 0.266 102 E C -0.691 175.860 176.600 -0.082 0.000 1.051 102 E CA -0.439 55.780 56.400 -0.302 0.000 0.884 102 E CB 1.375 30.858 29.700 -0.362 0.000 1.006 102 E HN 0.839 nan 8.360 nan 0.000 0.417 103 c N 2.375 120.941 118.600 -0.057 0.000 2.539 103 c HA 0.228 4.558 4.570 -0.400 0.000 0.392 103 c C 1.204 175.346 174.090 0.086 0.000 1.269 103 c CA -0.603 55.757 56.329 0.051 0.000 2.250 103 c CB -0.108 42.464 42.510 0.103 0.000 2.584 103 c HN 0.746 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.602 114.554 0.080 0.000 3.816 104 T HA 0.000 4.110 4.350 -0.400 0.000 0.228 104 T CA 0.000 62.131 62.100 0.052 0.000 1.349 104 T CB 0.000 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658