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 1chq_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKDEMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.317 nan 4.420 nan 0.000 0.271 2 P C 0.037 177.340 177.300 0.005 0.000 1.216 2 P CA -0.118 62.986 63.100 0.007 0.000 0.771 2 P CB 1.169 32.879 31.700 0.017 0.000 0.864 3 Q N 1.346 121.146 119.800 -0.000 0.000 2.331 3 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 3 Q C 0.877 176.874 176.000 -0.005 0.000 0.944 3 Q CA 0.806 56.607 55.803 -0.002 0.000 0.892 3 Q CB 0.068 28.803 28.738 -0.004 0.000 0.983 3 Q HN 0.646 nan 8.270 nan 0.000 0.482 4 N N -2.370 116.326 118.700 -0.007 0.000 3.278 4 N HA 0.065 4.805 4.740 -0.000 0.000 0.307 4 N C 0.433 175.934 175.510 -0.015 0.000 1.551 4 N CA -0.503 52.540 53.050 -0.012 0.000 0.794 4 N CB -0.033 38.445 38.487 -0.015 0.000 1.770 4 N HN 0.012 nan 8.380 nan 0.000 0.612 5 I N 0.415 120.969 120.570 -0.026 0.000 2.286 5 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 5 I C 1.603 177.698 176.117 -0.037 0.000 1.104 5 I CA 1.408 62.685 61.300 -0.038 0.000 1.397 5 I CB -0.144 37.824 38.000 -0.053 0.000 1.072 5 I HN 0.584 nan 8.210 nan 0.000 0.417 6 T N 0.655 115.189 114.554 -0.033 0.000 2.674 6 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 6 T C 1.374 176.062 174.700 -0.020 0.000 1.039 6 T CA 1.738 63.819 62.100 -0.032 0.000 1.150 6 T CB -0.325 68.525 68.868 -0.030 0.000 0.864 6 T HN 0.362 nan 8.240 nan 0.000 0.427 7 D N 0.644 121.036 120.400 -0.014 0.000 2.312 7 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 7 D C 1.927 178.230 176.300 0.006 0.000 0.964 7 D CA 0.262 54.256 54.000 -0.009 0.000 0.877 7 D CB -0.184 40.610 40.800 -0.010 0.000 0.924 7 D HN 0.284 nan 8.370 nan 0.000 0.515 8 L N -0.212 121.022 121.223 0.018 0.000 2.127 8 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 8 L C 2.243 179.186 176.870 0.122 0.000 1.080 8 L CA 0.673 55.553 54.840 0.066 0.000 0.768 8 L CB 0.022 42.100 42.059 0.032 0.000 0.924 8 L HN 0.066 nan 8.230 nan 0.000 0.444 9 c N -0.187 118.438 118.600 0.041 0.000 2.456 9 c HA 0.070 4.640 4.570 -0.000 0.000 0.279 9 c C 2.767 176.889 174.090 0.054 0.000 1.427 9 c CA 0.671 57.015 56.329 0.025 0.000 1.778 9 c CB -0.845 41.633 42.510 -0.053 0.000 1.842 9 c HN 0.605 nan 8.230 nan 0.000 0.531 10 A N -0.387 122.448 122.820 0.024 0.000 2.123 10 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 10 A C 1.938 179.486 177.584 -0.059 0.000 1.152 10 A CA 0.760 52.790 52.037 -0.012 0.000 0.728 10 A CB -0.432 18.552 19.000 -0.025 0.000 0.814 10 A HN 0.732 nan 8.150 nan 0.000 0.464 11 E N -1.424 118.727 120.200 -0.081 0.000 2.427 11 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 11 E C -0.630 175.569 176.600 -0.669 0.000 1.028 11 E CA 0.366 56.550 56.400 -0.361 0.000 0.864 11 E CB 0.014 29.438 29.700 -0.460 0.000 0.813 11 E HN 0.763 nan 8.360 nan 0.000 0.514 12 Y N -0.821 119.398 120.300 -0.134 0.000 2.587 12 Y HA 0.335 4.885 4.550 -0.000 0.000 0.337 12 Y C -0.002 175.810 175.900 -0.147 0.000 1.065 12 Y CA -1.110 56.908 58.100 -0.137 0.000 1.126 12 Y CB 0.871 39.373 38.460 0.069 0.000 1.279 12 Y HN -0.115 nan 8.280 nan 0.000 0.489 13 H N 0.351 119.602 119.070 0.303 0.000 2.481 13 H HA 0.309 4.865 4.556 -0.000 0.000 0.339 13 H C -0.062 175.432 175.328 0.276 0.000 1.131 13 H CA -0.466 55.707 56.048 0.210 0.000 1.301 13 H CB 0.529 30.378 29.762 0.144 0.000 1.476 13 H HN 0.580 nan 8.280 nan 0.000 0.529 14 N N 0.276 119.166 118.700 0.318 0.000 2.776 14 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 14 N C -0.648 175.017 175.510 0.260 0.000 1.112 14 N CA 1.233 54.443 53.050 0.266 0.000 0.733 14 N CB -1.097 37.562 38.487 0.287 0.000 1.097 14 N HN 0.795 nan 8.380 nan 0.000 0.558 15 T N -1.487 113.163 114.554 0.161 0.000 2.888 15 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 15 T C -0.097 174.587 174.700 -0.026 0.000 1.017 15 T CA -0.707 61.399 62.100 0.010 0.000 1.022 15 T CB 2.658 71.476 68.868 -0.083 0.000 1.013 15 T HN 0.282 nan 8.240 nan 0.000 0.465 16 Q N 2.006 121.763 119.800 -0.072 0.000 2.379 16 Q HA 0.643 4.982 4.340 -0.000 0.000 0.278 16 Q C -1.392 174.550 176.000 -0.097 0.000 1.068 16 Q CA -1.220 54.527 55.803 -0.093 0.000 0.816 16 Q CB 1.697 30.357 28.738 -0.130 0.000 1.387 16 Q HN 0.554 nan 8.270 nan 0.000 0.413 17 I N 1.730 122.228 120.570 -0.120 0.000 2.499 17 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 17 I C -0.673 175.356 176.117 -0.146 0.000 0.992 17 I CA -0.514 60.728 61.300 -0.096 0.000 1.297 17 I CB 1.190 39.139 38.000 -0.085 0.000 1.410 17 I HN 0.769 nan 8.210 nan 0.000 0.507 18 H N 1.973 120.991 119.070 -0.086 0.000 2.689 18 H HA 0.308 4.863 4.556 -0.000 0.000 0.346 18 H C -0.613 174.640 175.328 -0.125 0.000 1.037 18 H CA -0.327 55.681 56.048 -0.067 0.000 1.234 18 H CB 1.688 31.432 29.762 -0.031 0.000 1.572 18 H HN 0.377 nan 8.280 nan 0.000 0.524 19 T N 5.699 120.261 114.554 0.012 0.000 2.762 19 T HA 0.102 4.451 4.350 -0.000 0.000 0.303 19 T C 0.945 175.600 174.700 -0.075 0.000 0.977 19 T CA -0.499 61.575 62.100 -0.044 0.000 0.961 19 T CB 0.343 69.191 68.868 -0.033 0.000 0.944 19 T HN 0.320 nan 8.240 nan 0.000 0.481 20 L N 2.929 124.052 121.223 -0.166 0.000 2.221 20 L HA 0.240 4.580 4.340 -0.000 0.000 0.202 20 L C 1.288 178.097 176.870 -0.101 0.000 1.074 20 L CA 0.821 55.514 54.840 -0.246 0.000 0.795 20 L CB -1.498 40.165 42.059 -0.660 0.000 0.960 20 L HN 0.718 nan 8.230 nan 0.000 0.458 21 N N 1.074 119.738 118.700 -0.060 0.000 2.699 21 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 21 N C -0.591 174.948 175.510 0.049 0.000 0.993 21 N CA 0.732 53.783 53.050 0.002 0.000 0.759 21 N CB -0.458 38.029 38.487 -0.000 0.000 0.906 21 N HN 0.419 nan 8.380 nan 0.000 0.541 22 D N -0.756 119.710 120.400 0.111 0.000 2.639 22 D HA 0.265 4.905 4.640 -0.000 0.000 0.271 22 D C -1.178 175.331 176.300 0.348 0.000 1.254 22 D CA -0.793 53.336 54.000 0.214 0.000 0.810 22 D CB 1.041 42.000 40.800 0.265 0.000 1.351 22 D HN 0.198 nan 8.370 nan 0.000 0.427 23 K N 1.209 121.778 120.400 0.281 0.000 2.118 23 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 23 K C 0.091 176.770 176.600 0.132 0.000 1.000 23 K CA -0.681 55.730 56.287 0.206 0.000 0.929 23 K CB 1.054 33.621 32.500 0.112 0.000 1.021 23 K HN 0.386 nan 8.250 nan 0.000 0.463 24 I N 2.545 123.100 120.570 -0.026 0.000 2.752 24 I HA -0.093 4.077 4.170 -0.000 0.000 0.287 24 I C 0.816 176.932 176.117 -0.002 0.000 1.188 24 I CA -0.018 61.083 61.300 -0.333 0.000 1.427 24 I CB 0.176 38.119 38.000 -0.095 0.000 1.365 24 I HN 0.729 nan 8.210 nan 0.000 0.585 25 F N 4.560 124.365 119.950 -0.242 0.000 2.383 25 F HA 0.088 4.615 4.527 -0.000 0.000 0.287 25 F C 1.127 176.915 175.800 -0.019 0.000 1.069 25 F CA 0.394 58.370 58.000 -0.039 0.000 1.402 25 F CB 0.369 39.343 39.000 -0.044 0.000 1.116 25 F HN 0.531 nan 8.300 nan 0.000 0.549 26 S N -1.256 114.323 115.700 -0.201 0.000 2.588 26 S HA 0.468 4.938 4.470 -0.000 0.000 0.275 26 S C -1.751 172.589 174.600 -0.433 0.000 1.130 26 S CA -0.562 57.395 58.200 -0.405 0.000 0.855 26 S CB 1.928 64.984 63.200 -0.241 0.000 1.116 26 S HN 0.221 nan 8.310 nan 0.000 0.472 27 Y N 0.767 120.647 120.300 -0.701 0.000 2.354 27 Y HA 0.625 5.175 4.550 -0.000 0.000 0.330 27 Y C -1.152 174.562 175.900 -0.310 0.000 1.011 27 Y CA -0.162 57.610 58.100 -0.546 0.000 1.099 27 Y CB 2.097 40.058 38.460 -0.833 0.000 1.179 27 Y HN 0.885 nan 8.280 nan 0.000 0.442 28 T N 6.205 120.307 114.554 -0.753 0.000 2.841 28 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 28 T C -1.334 172.978 174.700 -0.647 0.000 0.991 28 T CA -0.739 61.034 62.100 -0.544 0.000 0.966 28 T CB 1.405 70.100 68.868 -0.287 0.000 0.962 28 T HN 0.662 nan 8.240 nan 0.000 0.438 29 E N 1.615 121.539 120.200 -0.460 0.000 2.234 29 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 29 E C -1.275 175.241 176.600 -0.139 0.000 0.877 29 E CA -0.519 55.709 56.400 -0.287 0.000 0.758 29 E CB 1.385 30.992 29.700 -0.155 0.000 1.170 29 E HN 0.510 nan 8.360 nan 0.000 0.415 30 S N 4.267 119.909 115.700 -0.096 0.000 2.532 30 S HA 0.302 4.772 4.470 -0.000 0.000 0.299 30 S C 0.201 174.782 174.600 -0.033 0.000 1.105 30 S CA -0.760 57.405 58.200 -0.058 0.000 1.018 30 S CB 0.886 64.052 63.200 -0.057 0.000 1.021 30 S HN 0.627 nan 8.310 nan 0.000 0.483 31 L N 3.398 124.609 121.223 -0.020 0.000 2.693 31 L HA 0.667 5.006 4.340 -0.000 0.000 0.235 31 L C 0.661 177.526 176.870 -0.007 0.000 1.127 31 L CA -0.304 54.531 54.840 -0.008 0.000 0.914 31 L CB -0.353 41.705 42.059 -0.002 0.000 1.193 31 L HN 0.636 nan 8.230 nan 0.000 0.502 32 A N 1.665 124.478 122.820 -0.012 0.000 2.522 32 A HA 0.429 4.749 4.320 -0.000 0.000 0.256 32 A C 1.083 178.664 177.584 -0.006 0.000 1.086 32 A CA 0.447 52.478 52.037 -0.009 0.000 0.763 32 A CB -0.499 18.493 19.000 -0.013 0.000 1.024 32 A HN 0.517 nan 8.150 nan 0.000 0.502 33 G N 0.581 109.380 108.800 -0.002 0.000 2.460 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.230 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.230 33 G C 1.144 176.045 174.900 0.002 0.000 1.248 33 G CA 0.766 45.867 45.100 0.001 0.000 0.863 33 G HN 2.303 nan 8.290 nan 0.000 0.549 34 K N -1.747 118.657 120.400 0.006 0.000 3.587 34 K HA -0.178 4.142 4.320 -0.000 0.000 0.294 34 K C 1.049 177.654 176.600 0.009 0.000 1.279 34 K CA 2.684 58.976 56.287 0.009 0.000 1.004 34 K CB -2.222 nan 32.500 nan 0.000 1.276 34 K HN 2.330 nan 8.250 nan 0.000 0.459 35 D N 0.526 120.929 120.400 0.004 0.000 2.945 35 D HA 0.494 5.134 4.640 -0.000 0.000 0.366 35 D C -0.099 176.198 176.300 -0.005 0.000 1.352 35 D CA 0.236 54.236 54.000 -0.000 0.000 0.810 35 D CB 0.333 nan 40.800 nan 0.000 1.170 35 D HN 0.595 nan 8.370 nan 0.000 0.461 36 E N 1.338 121.539 120.200 0.002 0.000 1.800 36 E HA 0.247 4.597 4.350 -0.000 0.000 0.262 36 E C 0.611 177.209 176.600 -0.005 0.000 1.219 36 E CA 0.144 56.543 56.400 -0.001 0.000 1.051 36 E CB -0.259 29.445 29.700 0.006 0.000 1.074 36 E HN 0.777 nan 8.360 nan 0.000 0.433 37 M N -0.328 119.260 119.600 -0.020 0.000 2.465 37 M HA 0.819 5.299 4.480 -0.000 0.000 0.316 37 M C -0.818 175.438 176.300 -0.073 0.000 1.121 37 M CA -1.237 54.045 55.300 -0.030 0.000 0.934 37 M CB 2.262 34.848 32.600 -0.023 0.000 1.692 37 M HN 0.129 nan 8.290 nan 0.000 0.444 38 A N 3.954 126.734 122.820 -0.068 0.000 2.318 38 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 38 A C -1.097 176.422 177.584 -0.109 0.000 1.159 38 A CA -0.693 51.258 52.037 -0.144 0.000 0.799 38 A CB 0.931 19.909 19.000 -0.036 0.000 1.194 38 A HN 0.923 nan 8.150 nan 0.000 0.479 39 I N 3.483 123.934 120.570 -0.198 0.000 2.466 39 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 39 I C -0.435 175.607 176.117 -0.125 0.000 1.026 39 I CA -0.488 60.748 61.300 -0.106 0.000 1.078 39 I CB 1.892 39.826 38.000 -0.110 0.000 1.249 39 I HN 0.737 nan 8.210 nan 0.000 0.429 40 I N 2.643 123.216 120.570 0.006 0.000 2.846 40 I HA 0.888 5.058 4.170 -0.000 0.000 0.307 40 I C -0.241 175.916 176.117 0.067 0.000 1.053 40 I CA -0.302 61.001 61.300 0.005 0.000 1.050 40 I CB 2.391 40.429 38.000 0.064 0.000 1.239 40 I HN 0.591 nan 8.210 nan 0.000 0.439 41 T N -0.036 114.512 114.554 -0.009 0.000 2.838 41 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 41 T C -0.919 173.734 174.700 -0.078 0.000 1.113 41 T CA -0.546 61.614 62.100 0.100 0.000 1.008 41 T CB 1.726 70.668 68.868 0.123 0.000 1.259 41 T HN 0.510 nan 8.240 nan 0.000 0.520 42 F N -0.211 119.853 119.950 0.190 0.000 2.661 42 F HA 0.628 5.155 4.527 -0.000 0.000 0.347 42 F C 1.745 177.534 175.800 -0.018 0.000 1.086 42 F CA -1.305 56.798 58.000 0.172 0.000 1.016 42 F CB 1.790 40.879 39.000 0.149 0.000 1.368 42 F HN 0.594 nan 8.300 nan 0.000 0.505 43 K N 0.156 120.592 120.400 0.061 0.000 2.097 43 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 43 K C 1.364 177.857 176.600 -0.179 0.000 1.050 43 K CA 1.751 57.860 56.287 -0.297 0.000 0.938 43 K CB -0.279 32.121 32.500 -0.167 0.000 0.718 43 K HN 0.694 nan 8.250 nan 0.000 0.442 44 N N -0.812 117.881 118.700 -0.012 0.000 2.519 44 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 44 N C 1.081 176.575 175.510 -0.027 0.000 1.062 44 N CA 1.379 54.423 53.050 -0.011 0.000 0.910 44 N CB 0.004 38.509 38.487 0.030 0.000 0.958 44 N HN 0.276 nan 8.380 nan 0.000 0.445 45 G N -1.545 107.239 108.800 -0.027 0.000 2.253 45 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.209 45 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.209 45 G C 0.229 175.112 174.900 -0.028 0.000 0.997 45 G CA -0.117 44.958 45.100 -0.042 0.000 0.640 45 G HN 0.764 nan 8.290 nan 0.000 0.496 46 A N 0.857 123.685 122.820 0.012 0.000 2.548 46 A HA 0.542 4.862 4.320 -0.000 0.000 0.247 46 A C 0.659 178.144 177.584 -0.166 0.000 1.067 46 A CA 1.723 53.694 52.037 -0.110 0.000 0.757 46 A CB 0.081 19.091 19.000 0.016 0.000 0.996 46 A HN 0.839 nan 8.150 nan 0.000 0.504 47 T N 2.425 116.668 114.554 -0.519 0.000 2.856 47 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 47 T C -0.861 173.343 174.700 -0.827 0.000 1.008 47 T CA 0.065 61.920 62.100 -0.409 0.000 0.997 47 T CB 0.628 69.346 68.868 -0.251 0.000 0.992 47 T HN 0.399 nan 8.240 nan 0.000 0.454 48 F N 1.127 121.103 119.950 0.044 0.000 2.613 48 F HA 0.530 5.057 4.527 -0.000 0.000 0.310 48 F C -0.068 175.767 175.800 0.058 0.000 1.085 48 F CA -1.061 56.980 58.000 0.068 0.000 0.945 48 F CB 2.143 41.210 39.000 0.113 0.000 1.298 48 F HN 0.532 nan 8.300 nan 0.000 0.455 49 Q N -0.018 119.935 119.800 0.254 0.000 2.528 49 Q HA 0.875 5.215 4.340 -0.000 0.000 0.289 49 Q C -2.037 174.066 176.000 0.171 0.000 1.091 49 Q CA -1.201 54.695 55.803 0.154 0.000 0.797 49 Q CB 2.667 31.465 28.738 0.100 0.000 1.466 49 Q HN 0.399 nan 8.270 nan 0.000 0.436 50 V N 1.305 121.289 119.914 0.116 0.000 2.313 50 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 50 V C -0.350 175.797 176.094 0.089 0.000 1.017 50 V CA -0.629 61.738 62.300 0.111 0.000 0.823 50 V CB 0.796 32.666 31.823 0.079 0.000 1.010 50 V HN 0.848 nan 8.190 nan 0.000 0.443 51 E N 3.621 123.896 120.200 0.126 0.000 2.493 51 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 51 E C -0.091 176.531 176.600 0.036 0.000 0.999 51 E CA -0.121 56.342 56.400 0.106 0.000 0.934 51 E CB 0.773 30.573 29.700 0.165 0.000 0.940 51 E HN 0.552 nan 8.360 nan 0.000 0.473 52 V N 7.066 127.016 119.914 0.058 0.000 2.752 52 V HA -0.043 4.076 4.120 -0.000 0.000 0.306 52 V C -1.854 174.296 176.094 0.093 0.000 1.099 52 V CA -0.670 61.658 62.300 0.048 0.000 1.240 52 V CB 0.297 32.154 31.823 0.056 0.000 0.887 52 V HN 0.806 nan 8.190 nan 0.000 0.499 53 P HA 0.138 nan 4.420 nan 0.000 0.244 53 P C 0.622 178.120 177.300 0.330 0.000 1.723 53 P CA 0.427 63.625 63.100 0.164 0.000 1.110 53 P CB -0.055 31.658 31.700 0.021 0.000 1.972 54 G N 0.975 110.023 108.800 0.413 0.000 2.553 54 G HA2 0.116 4.076 3.960 -0.000 0.000 0.278 54 G HA3 0.116 4.076 3.960 -0.000 0.000 0.278 54 G C 1.299 176.194 174.900 -0.007 0.000 1.349 54 G CA -0.128 45.026 45.100 0.089 0.000 1.037 54 G HN 0.307 nan 8.290 nan 0.000 0.508 55 S N -1.519 114.144 115.700 -0.061 0.000 2.440 55 S HA -0.185 4.284 4.470 -0.000 0.000 0.238 55 S C 1.683 176.199 174.600 -0.140 0.000 1.010 55 S CA 1.497 59.656 58.200 -0.068 0.000 0.972 55 S CB -0.159 63.011 63.200 -0.051 0.000 0.774 55 S HN 0.556 nan 8.310 nan 0.000 0.501 56 Q N 1.933 121.545 119.800 -0.314 0.000 2.404 56 Q HA 0.092 4.432 4.340 -0.000 0.000 0.272 56 Q C -1.055 174.578 176.000 -0.612 0.000 0.939 56 Q CA 0.082 55.641 55.803 -0.406 0.000 0.945 56 Q CB -0.649 27.825 28.738 -0.440 0.000 1.195 56 Q HN 0.573 nan 8.270 nan 0.000 0.415 57 H N 0.256 119.313 119.070 -0.021 0.000 3.240 57 H HA 0.249 4.805 4.556 -0.000 0.000 0.326 57 H C -0.111 175.219 175.328 0.004 0.000 1.015 57 H CA -0.842 55.201 56.048 -0.007 0.000 1.504 57 H CB 0.275 30.035 29.762 -0.003 0.000 1.754 57 H HN 0.242 nan 8.280 nan 0.000 0.505 58 I N 1.505 122.148 120.570 0.122 0.000 3.393 58 I HA -0.080 4.089 4.170 -0.000 0.000 0.221 58 I C 1.233 177.395 176.117 0.075 0.000 1.310 58 I CA 0.157 61.502 61.300 0.075 0.000 0.936 58 I CB 0.621 38.660 38.000 0.064 0.000 1.610 58 I HN 0.449 nan 8.210 nan 0.000 0.896 59 D N 0.178 120.609 120.400 0.053 0.000 2.339 59 D HA -0.033 4.607 4.640 -0.000 0.000 0.217 59 D C 1.630 177.953 176.300 0.039 0.000 1.050 59 D CA 0.865 54.890 54.000 0.043 0.000 0.856 59 D CB 0.239 41.059 40.800 0.033 0.000 0.922 59 D HN 0.621 nan 8.370 nan 0.000 0.518 60 S N -0.535 115.192 115.700 0.045 0.000 2.503 60 S HA 0.014 4.484 4.470 -0.000 0.000 0.215 60 S C 1.674 176.302 174.600 0.047 0.000 1.003 60 S CA -0.078 58.147 58.200 0.042 0.000 0.910 60 S CB 0.416 63.643 63.200 0.045 0.000 0.790 60 S HN 0.013 nan 8.310 nan 0.000 0.514 61 Q N 0.472 120.308 119.800 0.060 0.000 2.408 61 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 61 Q C 1.585 177.594 176.000 0.016 0.000 0.919 61 Q CA 0.220 56.059 55.803 0.061 0.000 0.932 61 Q CB 0.149 28.959 28.738 0.119 0.000 1.058 61 Q HN 0.549 nan 8.270 nan 0.000 0.517 62 K N 0.799 121.213 120.400 0.022 0.000 2.031 62 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 62 K C 2.066 178.664 176.600 -0.003 0.000 1.049 62 K CA 1.407 57.693 56.287 -0.001 0.000 0.939 62 K CB 0.072 32.583 32.500 0.020 0.000 0.717 62 K HN 0.091 nan 8.250 nan 0.000 0.438 63 K N 0.715 121.122 120.400 0.010 0.000 2.063 63 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 63 K C 2.111 178.716 176.600 0.008 0.000 1.048 63 K CA 1.625 57.918 56.287 0.011 0.000 0.928 63 K CB -0.295 32.215 32.500 0.015 0.000 0.713 63 K HN 0.029 nan 8.250 nan 0.000 0.442 64 A N 1.461 124.288 122.820 0.011 0.000 1.969 64 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 64 A C 2.170 179.757 177.584 0.005 0.000 1.169 64 A CA 1.109 53.152 52.037 0.011 0.000 0.635 64 A CB -0.489 18.523 19.000 0.020 0.000 0.810 64 A HN 0.363 nan 8.150 nan 0.000 0.445 65 I N -0.509 120.054 120.570 -0.011 0.000 2.286 65 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 65 I C 2.347 178.460 176.117 -0.006 0.000 1.104 65 I CA 0.998 62.283 61.300 -0.024 0.000 1.397 65 I CB -0.313 37.630 38.000 -0.093 0.000 1.072 65 I HN 0.309 nan 8.210 nan 0.000 0.417 66 E N 0.677 120.876 120.200 -0.003 0.000 2.077 66 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 66 E C 2.113 178.723 176.600 0.017 0.000 0.989 66 E CA 0.981 57.387 56.400 0.010 0.000 0.800 66 E CB -0.398 29.307 29.700 0.009 0.000 0.746 66 E HN 0.437 nan 8.360 nan 0.000 0.452 67 R N 0.490 120.997 120.500 0.013 0.000 2.083 67 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 67 R C 2.364 178.675 176.300 0.018 0.000 1.137 67 R CA 1.895 58.002 56.100 0.013 0.000 0.951 67 R CB -0.279 30.026 30.300 0.009 0.000 0.851 67 R HN 0.071 nan 8.270 nan 0.000 0.434 68 M N 1.242 120.854 119.600 0.019 0.000 2.149 68 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 68 M C 1.787 178.116 176.300 0.049 0.000 1.064 68 M CA 1.843 57.159 55.300 0.027 0.000 1.102 68 M CB -0.077 32.538 32.600 0.026 0.000 1.369 68 M HN 0.062 nan 8.290 nan 0.000 0.408 69 K N -0.323 120.111 120.400 0.057 0.000 2.097 69 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 69 K C 1.536 178.187 176.600 0.084 0.000 1.049 69 K CA 1.512 57.856 56.287 0.096 0.000 0.933 69 K CB -0.194 32.359 32.500 0.089 0.000 0.717 69 K HN 0.393 nan 8.250 nan 0.000 0.442 70 D N -0.250 120.176 120.400 0.043 0.000 2.097 70 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 70 D C 1.807 178.107 176.300 0.001 0.000 0.984 70 D CA 1.291 55.300 54.000 0.015 0.000 0.826 70 D CB -0.439 40.367 40.800 0.009 0.000 0.973 70 D HN 0.085 nan 8.370 nan 0.000 0.460 71 T N 1.111 115.672 114.554 0.012 0.000 2.720 71 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 71 T C 2.125 176.835 174.700 0.016 0.000 1.037 71 T CA 0.674 62.779 62.100 0.009 0.000 1.144 71 T CB -0.206 68.670 68.868 0.013 0.000 0.864 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.165 121.415 121.223 0.044 0.000 2.109 72 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 72 L C 2.940 179.803 176.870 -0.011 0.000 1.086 72 L CA 1.000 55.885 54.840 0.074 0.000 0.760 72 L CB -0.532 41.624 42.059 0.162 0.000 0.910 72 L HN 0.129 nan 8.230 nan 0.000 0.437 73 R N 0.624 121.050 120.500 -0.122 0.000 2.070 73 R HA -0.203 4.137 4.340 -0.000 0.000 0.233 73 R C 2.309 178.479 176.300 -0.217 0.000 1.137 73 R CA 1.771 57.609 56.100 -0.437 0.000 0.945 73 R CB -0.328 29.749 30.300 -0.371 0.000 0.845 73 R HN 0.183 nan 8.270 nan 0.000 0.430 74 I N 1.131 121.631 120.570 -0.117 0.000 2.315 74 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 74 I C 2.163 178.234 176.117 -0.077 0.000 1.117 74 I CA 1.463 62.709 61.300 -0.091 0.000 1.404 74 I CB -0.435 37.529 38.000 -0.060 0.000 1.071 74 I HN 0.246 nan 8.210 nan 0.000 0.419 75 A N -0.632 122.165 122.820 -0.037 0.000 1.972 75 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 75 A C 2.344 179.913 177.584 -0.025 0.000 1.169 75 A CA 1.910 53.939 52.037 -0.014 0.000 0.635 75 A CB -1.167 17.850 19.000 0.028 0.000 0.810 75 A HN 0.606 nan 8.150 nan 0.000 0.446 76 Y N 0.461 120.689 120.300 -0.120 0.000 2.153 76 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 76 Y C 1.897 177.719 175.900 -0.130 0.000 1.127 76 Y CA 1.691 59.711 58.100 -0.134 0.000 1.131 76 Y CB -0.459 37.883 38.460 -0.196 0.000 0.995 76 Y HN 0.184 nan 8.280 nan 0.000 0.505 77 L N -0.130 120.807 121.223 -0.477 0.000 2.131 77 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 77 L C 2.208 178.880 176.870 -0.329 0.000 1.092 77 L CA 1.872 56.430 54.840 -0.470 0.000 0.759 77 L CB -0.981 40.938 42.059 -0.234 0.000 0.903 77 L HN 0.394 nan 8.230 nan 0.000 0.435 78 T N -4.275 110.144 114.554 -0.223 0.000 3.129 78 T HA 0.035 4.385 4.350 -0.000 0.000 0.251 78 T C 0.676 175.291 174.700 -0.141 0.000 1.117 78 T CA -0.096 61.914 62.100 -0.150 0.000 1.034 78 T CB -0.094 68.718 68.868 -0.094 0.000 0.968 78 T HN 0.344 nan 8.240 nan 0.000 0.526 79 E N 0.279 120.362 120.200 -0.195 0.000 2.476 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.251 79 E C 0.242 176.812 176.600 -0.049 0.000 1.130 79 E CA -0.002 56.317 56.400 -0.134 0.000 0.736 79 E CB -1.860 27.768 29.700 -0.119 0.000 1.298 79 E HN 0.860 nan 8.360 nan 0.000 0.400 80 A N 1.246 124.046 122.820 -0.034 0.000 2.462 80 A HA 0.231 4.550 4.320 -0.000 0.000 0.243 80 A C 0.370 177.981 177.584 0.044 0.000 1.076 80 A CA 0.117 52.154 52.037 0.001 0.000 0.773 80 A CB 0.529 19.529 19.000 -0.001 0.000 1.010 80 A HN 0.208 nan 8.150 nan 0.000 0.493 81 K N 2.144 122.574 120.400 0.049 0.000 2.316 81 K HA 0.337 4.657 4.320 -0.000 0.000 0.289 81 K C -0.295 176.357 176.600 0.087 0.000 1.070 81 K CA -0.260 56.075 56.287 0.080 0.000 0.928 81 K CB 0.559 33.092 32.500 0.056 0.000 1.039 81 K HN 0.640 nan 8.250 nan 0.000 0.480 82 V N 3.969 123.972 119.914 0.148 0.000 2.498 82 V HA 0.120 4.240 4.120 -0.000 0.000 0.279 82 V C 0.836 176.953 176.094 0.037 0.000 1.048 82 V CA 0.073 62.441 62.300 0.113 0.000 0.967 82 V CB 1.439 33.385 31.823 0.204 0.000 0.988 82 V HN 1.047 nan 8.190 nan 0.000 0.473 83 E N 5.035 125.233 120.200 -0.004 0.000 2.012 83 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 83 E C 0.306 176.861 176.600 -0.074 0.000 0.977 83 E CA 0.644 57.026 56.400 -0.031 0.000 0.832 83 E CB 0.312 29.997 29.700 -0.024 0.000 0.790 83 E HN 0.795 nan 8.360 nan 0.000 0.466 84 K N -0.035 120.316 120.400 -0.081 0.000 2.395 84 K HA 0.536 4.856 4.320 -0.000 0.000 0.247 84 K C -1.124 175.391 176.600 -0.143 0.000 0.973 84 K CA -0.595 55.627 56.287 -0.107 0.000 0.828 84 K CB 2.251 34.705 32.500 -0.077 0.000 1.272 84 K HN 0.068 nan 8.250 nan 0.000 0.439 85 L N 1.246 122.360 121.223 -0.182 0.000 2.385 85 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 85 L C -1.065 175.706 176.870 -0.166 0.000 0.990 85 L CA -0.994 53.701 54.840 -0.241 0.000 0.821 85 L CB 1.976 43.734 42.059 -0.502 0.000 1.279 85 L HN 0.709 nan 8.230 nan 0.000 0.412 86 c N 5.550 124.038 118.600 -0.186 0.000 2.255 86 c HA 0.752 5.321 4.570 -0.000 0.000 0.326 86 c C 0.042 173.975 174.090 -0.263 0.000 1.258 86 c CA -0.448 55.763 56.329 -0.197 0.000 1.676 86 c CB -0.056 42.316 42.510 -0.230 0.000 2.314 86 c HN 0.578 nan 8.230 nan 0.000 0.509 87 V N 4.442 124.254 119.914 -0.170 0.000 2.914 87 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 87 V C -0.889 175.126 176.094 -0.131 0.000 1.084 87 V CA -0.819 61.408 62.300 -0.120 0.000 0.963 87 V CB 1.714 33.648 31.823 0.185 0.000 1.025 87 V HN 0.886 nan 8.190 nan 0.000 0.432 88 W N 4.241 125.583 121.300 0.071 0.000 2.387 88 W HA 0.357 5.017 4.660 0.000 0.000 0.310 88 W C 0.584 177.119 176.519 0.027 0.000 1.181 88 W CA -0.321 57.055 57.345 0.051 0.000 1.333 88 W CB 0.960 30.465 29.460 0.074 0.000 1.286 88 W HN 1.018 nan 8.180 nan 0.000 0.455 89 N N 1.260 120.029 118.700 0.116 0.000 2.314 89 N HA -0.152 4.588 4.740 -0.000 0.000 0.200 89 N C 0.573 176.156 175.510 0.121 0.000 1.135 89 N CA 0.124 53.121 53.050 -0.088 0.000 0.835 89 N CB -0.539 37.759 38.487 -0.314 0.000 0.989 89 N HN 0.241 nan 8.380 nan 0.000 0.478 90 N N 0.130 118.934 118.700 0.174 0.000 2.398 90 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 90 N C -0.219 175.371 175.510 0.133 0.000 1.122 90 N CA 0.368 53.497 53.050 0.132 0.000 0.866 90 N CB 0.288 38.835 38.487 0.100 0.000 0.970 90 N HN 0.113 nan 8.380 nan 0.000 0.462 91 K N -0.440 120.076 120.400 0.193 0.000 2.350 91 K HA 0.498 4.818 4.320 -0.000 0.000 0.241 91 K C -0.848 175.882 176.600 0.217 0.000 0.994 91 K CA -0.484 55.905 56.287 0.170 0.000 0.839 91 K CB 1.829 34.433 32.500 0.173 0.000 1.244 91 K HN -0.172 nan 8.250 nan 0.000 0.443 92 T N 2.738 117.364 114.554 0.119 0.000 3.031 92 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 92 T C -2.547 172.155 174.700 0.004 0.000 0.985 92 T CA -1.203 60.922 62.100 0.042 0.000 1.008 92 T CB 1.619 70.491 68.868 0.007 0.000 1.005 92 T HN 0.294 nan 8.240 nan 0.000 0.444 93 P HA 0.221 nan 4.420 nan 0.000 0.272 93 P C -0.340 176.997 177.300 0.062 0.000 1.223 93 P CA -0.390 62.649 63.100 -0.103 0.000 0.784 93 P CB 0.234 31.869 31.700 -0.107 0.000 0.923 94 H N 0.220 119.310 119.070 0.034 0.000 3.125 94 H HA 0.204 4.760 4.556 -0.000 0.000 0.310 94 H C 0.465 175.972 175.328 0.299 0.000 0.980 94 H CA -0.675 55.489 56.048 0.193 0.000 1.422 94 H CB 0.296 30.209 29.762 0.253 0.000 1.432 94 H HN 0.449 nan 8.280 nan 0.000 0.577 95 A N 4.963 128.055 122.820 0.454 0.000 2.362 95 A HA 0.251 4.571 4.320 -0.000 0.000 0.276 95 A C 0.264 178.066 177.584 0.362 0.000 1.153 95 A CA -0.600 51.699 52.037 0.436 0.000 0.813 95 A CB 0.014 19.329 19.000 0.526 0.000 1.081 95 A HN 0.696 nan 8.150 nan 0.000 0.507 96 I N 2.463 123.172 120.570 0.231 0.000 2.533 96 I HA 0.175 4.344 4.170 -0.000 0.000 0.284 96 I C 1.314 177.325 176.117 -0.177 0.000 1.109 96 I CA 0.273 61.579 61.300 0.010 0.000 1.412 96 I CB 1.411 39.419 38.000 0.013 0.000 1.396 96 I HN 0.786 nan 8.210 nan 0.000 0.543 97 A N 5.355 127.874 122.820 -0.501 0.000 2.035 97 A HA 0.711 5.031 4.320 -0.000 0.000 0.208 97 A C 0.841 178.180 177.584 -0.408 0.000 1.206 97 A CA 0.737 52.305 52.037 -0.782 0.000 0.773 97 A CB 0.254 18.411 19.000 -1.405 0.000 0.878 97 A HN 0.731 nan 8.150 nan 0.000 0.469 98 A N -1.086 121.550 122.820 -0.307 0.000 2.609 98 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 98 A C -1.279 176.213 177.584 -0.152 0.000 1.096 98 A CA -0.301 51.618 52.037 -0.198 0.000 0.684 98 A CB 0.882 19.768 19.000 -0.191 0.000 1.282 98 A HN 0.649 nan 8.150 nan 0.000 0.412 99 I N 0.667 121.176 120.570 -0.102 0.000 2.722 99 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 99 I C -0.642 175.442 176.117 -0.054 0.000 1.161 99 I CA -0.253 61.000 61.300 -0.079 0.000 1.032 99 I CB 2.335 40.307 38.000 -0.047 0.000 1.244 99 I HN 0.917 nan 8.210 nan 0.000 0.421 100 S N 7.098 122.769 115.700 -0.048 0.000 2.557 100 S HA 0.731 5.200 4.470 -0.000 0.000 0.291 100 S C -0.952 173.638 174.600 -0.016 0.000 1.116 100 S CA -0.870 57.311 58.200 -0.032 0.000 0.992 100 S CB 1.798 64.976 63.200 -0.036 0.000 1.028 100 S HN 0.590 nan 8.310 nan 0.000 0.484 101 M N 2.554 122.150 119.600 -0.006 0.000 2.383 101 M HA 0.756 5.236 4.480 -0.000 0.000 0.325 101 M C -0.625 175.675 176.300 0.001 0.000 1.092 101 M CA -0.629 54.674 55.300 0.006 0.000 0.961 101 M CB 2.357 34.964 32.600 0.012 0.000 1.672 101 M HN 0.954 nan 8.290 nan 0.000 0.438 102 A N 2.480 125.303 122.820 0.005 0.000 2.427 102 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 102 A C -0.856 176.732 177.584 0.006 0.000 1.036 102 A CA -1.019 51.019 52.037 0.002 0.000 0.701 102 A CB 0.915 19.914 19.000 -0.002 0.000 1.250 102 A HN 0.946 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667