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 2bsh_1_B DATA FIRST_RESID -2 DATA SEQUENCE GAXGQTTFTE LXQQLFLKLG LNHQVNENDV YTFEVDGHIQ VLIACYHQQW DATA SEQUENCE VQLFSELGAD LPTNDNLFGE HWPAHVQGRL DGKSILWSQQ SLVGLDIDEX DATA SEQUENCE QAWLERFIDD IEQRKEP 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.926 174.900 0.043 0.000 0.946 -2 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 Q N 1.274 121.134 119.800 0.100 0.000 2.119 2 Q HA 0.057 4.397 4.340 0.000 0.000 0.201 2 Q C 2.344 178.453 176.000 0.181 0.000 0.972 2 Q CA 2.632 58.526 55.803 0.151 0.000 0.847 2 Q CB -0.577 28.230 28.738 0.115 0.000 0.903 2 Q HN 0.402 nan 8.270 nan 0.000 0.433 3 T N -0.465 114.158 114.554 0.115 0.000 2.821 3 T HA -0.105 4.245 4.350 0.000 0.000 0.267 3 T C 1.632 176.378 174.700 0.078 0.000 1.046 3 T CA 1.613 63.766 62.100 0.090 0.000 1.139 3 T CB -0.454 68.449 68.868 0.058 0.000 0.871 3 T HN 0.377 nan 8.240 nan 0.000 0.454 4 T N 1.871 116.476 114.554 0.084 0.000 2.746 4 T HA -0.051 4.299 4.350 0.000 0.000 0.267 4 T C 1.525 176.282 174.700 0.094 0.000 1.039 4 T CA 0.952 63.092 62.100 0.067 0.000 1.142 4 T CB -0.460 68.442 68.868 0.058 0.000 0.866 4 T HN 0.389 nan 8.240 nan 0.000 0.444 5 F N 2.169 122.123 119.950 0.007 0.000 2.102 5 F HA -0.128 4.399 4.527 0.000 0.000 0.298 5 F C 2.423 178.211 175.800 -0.021 0.000 1.105 5 F CA 1.374 59.375 58.000 0.001 0.000 1.239 5 F CB -0.995 38.023 39.000 0.030 0.000 0.991 5 F HN 0.038 nan 8.300 nan 0.000 0.474 6 T N 0.266 114.780 114.554 -0.067 0.000 2.720 6 T HA -0.259 4.091 4.350 0.000 0.000 0.268 6 T C 1.876 176.469 174.700 -0.178 0.000 1.037 6 T CA 1.669 63.674 62.100 -0.158 0.000 1.144 6 T CB -0.477 68.429 68.868 0.063 0.000 0.864 6 T HN 0.485 nan 8.240 nan 0.000 0.444 7 E N 0.250 120.392 120.200 -0.096 0.000 2.058 7 E HA -0.148 4.202 4.350 0.000 0.000 0.194 7 E C 1.097 177.609 176.600 -0.145 0.000 0.997 7 E CA 0.599 56.948 56.400 -0.085 0.000 0.801 7 E CB -0.189 29.487 29.700 -0.040 0.000 0.746 7 E HN 0.245 nan 8.360 nan 0.000 0.450 11 Q N 0.931 120.638 119.800 -0.156 0.000 2.061 11 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 11 Q C 1.946 177.817 176.000 -0.215 0.000 0.984 11 Q CA 1.664 57.378 55.803 -0.149 0.000 0.846 11 Q CB -0.012 28.649 28.738 -0.127 0.000 0.902 11 Q HN 0.193 nan 8.270 nan 0.000 0.421 12 L N -0.011 121.004 121.223 -0.347 0.000 1.994 12 L HA -0.133 4.207 4.340 0.000 0.000 0.208 12 L C 1.926 178.426 176.870 -0.617 0.000 1.071 12 L CA 1.689 56.214 54.840 -0.525 0.000 0.745 12 L CB -0.594 40.999 42.059 -0.777 0.000 0.892 12 L HN 0.112 nan 8.230 nan 0.000 0.431 13 F N -0.864 118.927 119.950 -0.265 0.000 2.126 13 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 13 F C 2.278 177.989 175.800 -0.147 0.000 1.096 13 F CA 1.452 59.310 58.000 -0.237 0.000 1.255 13 F CB -0.781 38.011 39.000 -0.346 0.000 0.997 13 F HN 0.054 nan 8.300 nan 0.000 0.479 14 L N 0.113 121.319 121.223 -0.029 0.000 1.971 14 L HA -0.279 4.061 4.340 0.000 0.000 0.215 14 L C 2.557 179.397 176.870 -0.051 0.000 1.072 14 L CA 1.707 56.532 54.840 -0.024 0.000 0.758 14 L CB -0.623 41.414 42.059 -0.037 0.000 0.889 14 L HN -0.010 nan 8.230 nan 0.000 0.433 15 K N 0.295 120.636 120.400 -0.098 0.000 2.113 15 K HA -0.176 4.144 4.320 0.000 0.000 0.208 15 K C 1.794 178.336 176.600 -0.096 0.000 1.047 15 K CA 1.738 57.967 56.287 -0.096 0.000 0.928 15 K CB -0.475 31.953 32.500 -0.121 0.000 0.716 15 K HN 0.261 nan 8.250 nan 0.000 0.446 16 L N -0.347 120.793 121.223 -0.138 0.000 2.554 16 L HA 0.151 4.491 4.340 0.000 0.000 0.226 16 L C 0.813 177.661 176.870 -0.036 0.000 1.137 16 L CA 0.291 55.058 54.840 -0.121 0.000 0.863 16 L CB -0.524 41.396 42.059 -0.233 0.000 0.985 16 L HN 0.488 nan 8.230 nan 0.000 0.451 17 G N 2.027 110.823 108.800 -0.008 0.000 2.396 17 G HA2 -0.268 3.692 3.960 0.000 0.000 0.288 17 G HA3 -0.268 3.692 3.960 0.000 0.000 0.288 17 G C -0.498 174.438 174.900 0.059 0.000 0.926 17 G CA 0.722 45.840 45.100 0.029 0.000 1.211 17 G HN 0.284 nan 8.290 nan 0.000 0.496 18 L N -0.357 120.932 121.223 0.111 0.000 2.493 18 L HA 0.520 4.860 4.340 0.000 0.000 0.265 18 L C -0.081 176.913 176.870 0.207 0.000 0.954 18 L CA -1.033 53.894 54.840 0.144 0.000 0.844 18 L CB 1.464 43.592 42.059 0.115 0.000 1.302 18 L HN 0.184 nan 8.230 nan 0.000 0.405 19 N N 3.828 122.612 118.700 0.139 0.000 2.374 19 N HA -0.035 4.705 4.740 0.000 0.000 0.269 19 N C -1.070 174.463 175.510 0.039 0.000 1.310 19 N CA 0.439 53.542 53.050 0.087 0.000 0.877 19 N CB 0.157 38.674 38.487 0.049 0.000 1.096 19 N HN 0.729 nan 8.380 nan 0.000 0.484 20 H N 1.736 120.648 119.070 -0.263 0.000 2.499 20 H HA 0.396 4.952 4.556 0.000 0.000 0.340 20 H C -1.013 174.130 175.328 -0.307 0.000 1.148 20 H CA -0.703 55.018 56.048 -0.546 0.000 1.215 20 H CB 1.053 29.922 29.762 -1.489 0.000 1.529 20 H HN 0.362 nan 8.280 nan 0.000 0.510 21 Q N 1.540 121.146 119.800 -0.324 0.000 2.312 21 Q HA 0.484 4.824 4.340 0.000 0.000 0.263 21 Q C -1.008 174.757 176.000 -0.392 0.000 0.995 21 Q CA -0.953 54.641 55.803 -0.348 0.000 0.853 21 Q CB 3.140 31.767 28.738 -0.186 0.000 1.300 21 Q HN 0.510 nan 8.270 nan 0.000 0.448 22 V N 3.538 123.170 119.914 -0.471 0.000 2.448 22 V HA 0.507 4.627 4.120 0.000 0.000 0.295 22 V C -0.788 175.130 176.094 -0.294 0.000 1.025 22 V CA -0.565 61.423 62.300 -0.520 0.000 0.859 22 V CB 1.368 32.698 31.823 -0.823 0.000 0.988 22 V HN 0.977 nan 8.190 nan 0.000 0.431 23 N N 4.658 123.230 118.700 -0.214 0.000 2.431 23 N HA 0.221 4.961 4.740 0.000 0.000 0.289 23 N C 0.592 176.034 175.510 -0.114 0.000 1.277 23 N CA -0.009 52.957 53.050 -0.140 0.000 0.972 23 N CB 0.367 38.790 38.487 -0.106 0.000 1.143 23 N HN 0.578 nan 8.380 nan 0.000 0.578 24 E N -0.901 119.247 120.200 -0.086 0.000 2.268 24 E HA -0.066 4.284 4.350 0.000 0.000 0.195 24 E C 0.419 176.983 176.600 -0.059 0.000 0.995 24 E CA 1.199 57.559 56.400 -0.066 0.000 0.836 24 E CB -0.658 29.009 29.700 -0.055 0.000 0.763 24 E HN 0.690 nan 8.360 nan 0.000 0.491 25 N N 0.947 119.606 118.700 -0.070 0.000 2.336 25 N HA -0.000 4.740 4.740 0.000 0.000 0.189 25 N C -0.637 174.838 175.510 -0.059 0.000 1.113 25 N CA 0.277 53.282 53.050 -0.075 0.000 0.858 25 N CB 0.362 38.791 38.487 -0.097 0.000 0.970 25 N HN -0.023 nan 8.380 nan 0.000 0.471 26 D N -0.188 120.192 120.400 -0.033 0.000 2.947 26 D HA -0.125 4.515 4.640 0.000 0.000 0.224 26 D C -0.725 175.662 176.300 0.144 0.000 1.132 26 D CA 0.382 54.415 54.000 0.055 0.000 0.801 26 D CB -1.439 39.454 40.800 0.155 0.000 1.097 26 D HN 0.042 nan 8.370 nan 0.000 0.431 27 V N 1.305 121.235 119.914 0.027 0.000 2.432 27 V HA 0.179 4.299 4.120 0.000 0.000 0.271 27 V C 0.339 176.487 176.094 0.089 0.000 1.046 27 V CA -0.199 62.162 62.300 0.101 0.000 0.945 27 V CB 0.460 32.277 31.823 -0.009 0.000 0.992 27 V HN 0.008 nan 8.190 nan 0.000 0.471 28 Y N 2.732 123.147 120.300 0.192 0.000 2.323 28 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 28 Y C 0.857 176.879 175.900 0.202 0.000 1.092 28 Y CA -0.291 57.928 58.100 0.197 0.000 1.150 28 Y CB 1.752 40.424 38.460 0.353 0.000 1.200 28 Y HN 0.575 nan 8.280 nan 0.000 0.472 29 T N 4.969 119.669 114.554 0.243 0.000 2.887 29 T HA 0.708 5.058 4.350 0.000 0.000 0.288 29 T C -1.424 173.473 174.700 0.329 0.000 1.021 29 T CA -0.673 61.545 62.100 0.197 0.000 1.000 29 T CB 1.007 69.912 68.868 0.060 0.000 1.034 29 T HN 0.416 nan 8.240 nan 0.000 0.467 30 F N -0.723 119.330 119.950 0.171 0.000 2.635 30 F HA 0.625 5.153 4.527 0.000 0.000 0.314 30 F C -0.933 174.939 175.800 0.121 0.000 1.119 30 F CA -1.038 57.058 58.000 0.161 0.000 1.000 30 F CB 1.142 40.334 39.000 0.320 0.000 1.278 30 F HN 0.377 nan 8.300 nan 0.000 0.446 31 E N 2.151 122.477 120.200 0.211 0.000 2.277 31 E HA 0.521 4.871 4.350 0.000 0.000 0.274 31 E C -1.219 175.516 176.600 0.225 0.000 1.022 31 E CA -1.107 55.352 56.400 0.099 0.000 0.853 31 E CB 2.793 32.538 29.700 0.074 0.000 1.086 31 E HN 0.631 nan 8.360 nan 0.000 0.397 32 V N 1.980 121.964 119.914 0.118 0.000 2.444 32 V HA 0.144 4.264 4.120 0.000 0.000 0.294 32 V C -0.830 175.326 176.094 0.103 0.000 1.022 32 V CA -0.115 62.274 62.300 0.148 0.000 0.850 32 V CB 0.800 32.714 31.823 0.151 0.000 0.992 32 V HN 0.899 nan 8.190 nan 0.000 0.426 33 D N 3.667 124.144 120.400 0.128 0.000 2.955 33 D HA -0.148 4.492 4.640 0.000 0.000 0.226 33 D C 1.112 177.518 176.300 0.176 0.000 1.178 33 D CA 1.537 55.625 54.000 0.147 0.000 0.808 33 D CB -1.651 39.257 40.800 0.179 0.000 1.099 33 D HN 2.201 nan 8.370 nan 0.000 0.421 34 G N 0.064 108.942 108.800 0.130 0.000 2.168 34 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 34 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 34 G C 0.703 175.699 174.900 0.161 0.000 0.997 34 G CA 1.240 46.409 45.100 0.115 0.000 0.708 34 G HN 1.338 nan 8.290 nan 0.000 0.520 35 H N -2.105 116.971 119.070 0.009 0.000 3.794 35 H HA 0.345 4.901 4.556 -0.000 0.000 0.258 35 H C 0.509 175.826 175.328 -0.019 0.000 1.120 35 H CA 0.002 56.047 56.048 -0.004 0.000 1.166 35 H CB 0.325 30.083 29.762 -0.007 0.000 1.517 35 H HN 0.366 nan 8.280 nan 0.000 0.615 36 I N 2.589 122.833 120.570 -0.543 0.000 2.354 36 I HA 0.257 4.427 4.170 0.000 0.000 0.292 36 I C -0.525 175.444 176.117 -0.247 0.000 0.989 36 I CA -0.524 60.496 61.300 -0.465 0.000 1.188 36 I CB 2.123 39.823 38.000 -0.500 0.000 1.342 36 I HN 0.106 nan 8.210 nan 0.000 0.457 37 Q N 6.041 125.713 119.800 -0.213 0.000 2.325 37 Q HA 0.544 4.884 4.340 0.000 0.000 0.270 37 Q C -1.807 174.056 176.000 -0.228 0.000 1.020 37 Q CA -0.601 55.083 55.803 -0.198 0.000 0.785 37 Q CB 2.198 30.884 28.738 -0.085 0.000 1.259 37 Q HN 0.486 nan 8.270 nan 0.000 0.452 38 V N 4.788 124.414 119.914 -0.480 0.000 2.483 38 V HA 0.471 4.591 4.120 0.000 0.000 0.295 38 V C -0.677 175.290 176.094 -0.211 0.000 1.035 38 V CA -0.754 61.334 62.300 -0.354 0.000 0.896 38 V CB 1.428 32.929 31.823 -0.537 0.000 0.986 38 V HN 0.681 nan 8.190 nan 0.000 0.447 39 L N 5.769 127.051 121.223 0.100 0.000 2.334 39 L HA 0.644 4.984 4.340 0.000 0.000 0.276 39 L C -0.328 176.671 176.870 0.215 0.000 1.014 39 L CA -0.100 54.844 54.840 0.174 0.000 0.815 39 L CB 1.652 43.808 42.059 0.161 0.000 1.268 39 L HN 0.441 nan 8.230 nan 0.000 0.428 40 I N 1.931 122.677 120.570 0.294 0.000 2.533 40 I HA 0.818 4.989 4.170 0.000 0.000 0.290 40 I C -0.408 175.942 176.117 0.388 0.000 1.056 40 I CA -0.592 60.897 61.300 0.314 0.000 1.057 40 I CB 2.003 40.220 38.000 0.362 0.000 1.240 40 I HN 0.706 nan 8.210 nan 0.000 0.423 41 A N 4.339 127.316 122.820 0.261 0.000 2.532 41 A HA 0.781 5.101 4.320 0.000 0.000 0.290 41 A C -1.529 175.911 177.584 -0.241 0.000 1.143 41 A CA -0.533 51.554 52.037 0.083 0.000 0.728 41 A CB 1.966 20.919 19.000 -0.078 0.000 1.317 41 A HN 0.778 nan 8.150 nan 0.000 0.414 42 C N 0.012 118.877 119.300 -0.726 0.000 2.456 42 C HA 0.850 5.310 4.460 0.000 0.000 0.325 42 C C -1.583 173.140 174.990 -0.444 0.000 1.217 42 C CA -0.648 57.936 59.018 -0.724 0.000 1.687 42 C CB -0.030 26.823 27.740 -1.479 0.000 2.270 42 C HN 0.632 nan 8.230 nan 0.000 0.499 43 Y N 4.934 125.116 120.300 -0.196 0.000 2.352 43 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 43 Y C 1.003 176.827 175.900 -0.128 0.000 0.992 43 Y CA -0.024 57.911 58.100 -0.274 0.000 1.100 43 Y CB 0.619 38.877 38.460 -0.337 0.000 1.192 43 Y HN 0.878 nan 8.280 nan 0.000 0.458 44 H N 1.951 121.123 119.070 0.170 0.000 2.861 44 H HA -0.242 4.314 4.556 -0.000 0.000 0.289 44 H C 0.347 175.730 175.328 0.092 0.000 1.176 44 H CA 0.857 56.992 56.048 0.145 0.000 1.146 44 H CB -1.578 28.332 29.762 0.247 0.000 1.330 44 H HN 0.871 nan 8.280 nan 0.000 0.379 45 Q N -1.892 117.971 119.800 0.105 0.000 2.468 45 Q HA -0.277 4.063 4.340 0.000 0.000 0.256 45 Q C 1.102 177.127 176.000 0.041 0.000 0.984 45 Q CA 1.853 57.691 55.803 0.058 0.000 1.110 45 Q CB -1.351 27.427 28.738 0.068 0.000 1.527 45 Q HN 0.831 nan 8.270 nan 0.000 0.535 46 Q N -2.807 117.023 119.800 0.050 0.000 2.104 46 Q HA 0.205 4.545 4.340 0.000 0.000 0.240 46 Q C -0.689 175.090 176.000 -0.370 0.000 0.743 46 Q CA 0.098 55.808 55.803 -0.156 0.000 0.920 46 Q CB 0.976 29.614 28.738 -0.166 0.000 1.198 46 Q HN 0.396 nan 8.270 nan 0.000 0.465 47 W N 1.104 122.452 121.300 0.081 0.000 2.715 47 W HA 0.537 5.198 4.660 0.000 0.000 0.331 47 W C -0.903 175.673 176.519 0.095 0.000 1.031 47 W CA -0.690 56.713 57.345 0.097 0.000 1.237 47 W CB 1.437 30.955 29.460 0.095 0.000 1.378 47 W HN -0.297 nan 8.180 nan 0.000 0.454 48 V N 3.389 123.521 119.914 0.363 0.000 2.432 48 V HA 0.325 4.445 4.120 0.000 0.000 0.275 48 V C -0.212 176.178 176.094 0.492 0.000 1.043 48 V CA -0.578 61.954 62.300 0.386 0.000 0.925 48 V CB 1.233 33.369 31.823 0.523 0.000 0.985 48 V HN 0.455 nan 8.190 nan 0.000 0.466 49 Q N 4.643 124.655 119.800 0.354 0.000 2.325 49 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 49 Q C -1.373 174.720 176.000 0.155 0.000 1.020 49 Q CA -0.258 55.713 55.803 0.281 0.000 0.785 49 Q CB 1.574 30.468 28.738 0.260 0.000 1.259 49 Q HN 0.722 nan 8.270 nan 0.000 0.452 50 L N 3.857 125.057 121.223 -0.037 0.000 2.360 50 L HA 0.712 5.052 4.340 0.000 0.000 0.271 50 L C -0.529 176.366 176.870 0.042 0.000 1.057 50 L CA -1.011 53.668 54.840 -0.268 0.000 0.803 50 L CB 1.015 42.361 42.059 -1.189 0.000 1.207 50 L HN 0.720 nan 8.230 nan 0.000 0.445 51 F N 1.063 121.035 119.950 0.038 0.000 2.628 51 F HA 0.596 5.123 4.527 0.000 0.000 0.309 51 F C -0.825 175.126 175.800 0.251 0.000 1.108 51 F CA -0.189 57.944 58.000 0.221 0.000 0.971 51 F CB 2.093 41.168 39.000 0.126 0.000 1.279 51 F HN 0.398 nan 8.300 nan 0.000 0.441 52 S N 3.653 119.153 115.700 -0.332 0.000 2.543 52 S HA 0.372 4.842 4.470 0.000 0.000 0.271 52 S C -1.566 172.682 174.600 -0.586 0.000 1.148 52 S CA -0.738 57.263 58.200 -0.332 0.000 0.914 52 S CB 1.384 64.458 63.200 -0.210 0.000 1.096 52 S HN 0.750 nan 8.310 nan 0.000 0.471 53 E N 3.109 123.086 120.200 -0.370 0.000 2.360 53 E HA 0.195 4.545 4.350 0.000 0.000 0.269 53 E C 0.405 176.893 176.600 -0.187 0.000 1.022 53 E CA -0.136 56.120 56.400 -0.240 0.000 0.887 53 E CB 0.763 30.431 29.700 -0.052 0.000 0.990 53 E HN 0.537 nan 8.360 nan 0.000 0.426 54 L N 1.649 122.779 121.223 -0.155 0.000 2.513 54 L HA 0.149 4.489 4.340 0.000 0.000 0.222 54 L C 1.372 178.202 176.870 -0.068 0.000 1.096 54 L CA 0.539 55.305 54.840 -0.123 0.000 0.857 54 L CB 0.085 42.070 42.059 -0.123 0.000 1.026 54 L HN 0.961 nan 8.230 nan 0.000 0.469 55 G N 0.114 108.886 108.800 -0.047 0.000 2.175 55 G HA2 -0.143 3.817 3.960 0.000 0.000 0.244 55 G HA3 -0.143 3.817 3.960 0.000 0.000 0.244 55 G C 0.120 175.014 174.900 -0.010 0.000 0.982 55 G CA 0.072 45.161 45.100 -0.018 0.000 0.641 55 G HN 0.592 nan 8.290 nan 0.000 0.527 56 A N -1.049 121.761 122.820 -0.016 0.000 2.588 56 A HA 0.684 5.004 4.320 0.000 0.000 0.290 56 A C -1.405 176.173 177.584 -0.010 0.000 1.136 56 A CA 0.153 52.184 52.037 -0.009 0.000 0.681 56 A CB 1.032 20.025 19.000 -0.010 0.000 1.282 56 A HN 0.411 nan 8.150 nan 0.000 0.421 57 D N 1.241 121.638 120.400 -0.005 0.000 2.441 57 D HA 0.484 5.124 4.640 0.000 0.000 0.221 57 D C -0.138 176.158 176.300 -0.008 0.000 1.156 57 D CA 0.239 54.237 54.000 -0.003 0.000 0.896 57 D CB -0.264 40.537 40.800 0.002 0.000 1.028 57 D HN 0.421 nan 8.370 nan 0.000 0.509 58 L N 3.527 124.742 121.223 -0.014 0.000 2.468 58 L HA 0.395 4.735 4.340 0.000 0.000 0.254 58 L C -1.411 175.449 176.870 -0.016 0.000 1.171 58 L CA -1.785 53.044 54.840 -0.019 0.000 0.809 58 L CB 0.221 42.262 42.059 -0.029 0.000 1.155 58 L HN 0.318 nan 8.230 nan 0.000 0.473 59 P HA -0.008 nan 4.420 nan 0.000 0.263 59 P C -0.494 176.794 177.300 -0.020 0.000 1.195 59 P CA -0.061 63.029 63.100 -0.017 0.000 0.762 59 P CB 0.033 31.722 31.700 -0.019 0.000 0.799 60 T N 3.615 118.160 114.554 -0.016 0.000 2.923 60 T HA -0.042 4.308 4.350 0.000 0.000 0.304 60 T C 0.624 175.308 174.700 -0.026 0.000 1.044 60 T CA 0.361 62.450 62.100 -0.018 0.000 1.141 60 T CB -0.143 68.717 68.868 -0.013 0.000 1.023 60 T HN 0.441 nan 8.240 nan 0.000 0.533 61 N N 1.474 120.155 118.700 -0.032 0.000 2.456 61 N HA 0.093 4.833 4.740 0.000 0.000 0.296 61 N C 0.233 175.719 175.510 -0.040 0.000 1.102 61 N CA -0.635 52.391 53.050 -0.041 0.000 0.924 61 N CB 1.486 39.942 38.487 -0.053 0.000 1.186 61 N HN 0.430 nan 8.380 nan 0.000 0.492 62 D N 1.021 121.393 120.400 -0.046 0.000 2.348 62 D HA -0.053 4.587 4.640 0.000 0.000 0.216 62 D C -0.172 176.099 176.300 -0.048 0.000 0.970 62 D CA 0.564 54.537 54.000 -0.045 0.000 0.889 62 D CB -0.166 40.600 40.800 -0.056 0.000 0.912 62 D HN 0.557 nan 8.370 nan 0.000 0.524 63 N N 0.403 119.066 118.700 -0.061 0.000 2.696 63 N HA -0.179 4.561 4.740 0.000 0.000 0.256 63 N C -0.580 174.898 175.510 -0.054 0.000 1.031 63 N CA 0.413 53.422 53.050 -0.067 0.000 0.730 63 N CB -1.286 37.170 38.487 -0.053 0.000 0.894 63 N HN 0.340 nan 8.380 nan 0.000 0.544 64 L N 0.001 121.166 121.223 -0.098 0.000 2.416 64 L HA 0.584 4.924 4.340 0.000 0.000 0.262 64 L C 1.243 178.023 176.870 -0.150 0.000 1.093 64 L CA -1.079 53.664 54.840 -0.161 0.000 0.801 64 L CB 0.426 42.316 42.059 -0.281 0.000 1.191 64 L HN 0.133 nan 8.230 nan 0.000 0.459 65 F N -1.349 118.514 119.950 -0.146 0.000 2.403 65 F HA 0.784 5.311 4.527 0.000 0.000 0.326 65 F C 1.086 176.684 175.800 -0.337 0.000 1.099 65 F CA -0.196 57.647 58.000 -0.262 0.000 1.036 65 F CB 0.488 39.361 39.000 -0.212 0.000 1.336 65 F HN 0.599 nan 8.300 nan 0.000 0.497 66 G N -0.468 108.058 108.800 -0.456 0.000 2.232 66 G HA2 -0.323 3.637 3.960 0.000 0.000 0.226 66 G HA3 -0.323 3.637 3.960 0.000 0.000 0.226 66 G C 0.896 175.512 174.900 -0.474 0.000 0.996 66 G CA 0.418 45.252 45.100 -0.442 0.000 0.626 66 G HN 0.900 nan 8.290 nan 0.000 0.509 67 E N -0.004 119.895 120.200 -0.500 0.000 2.140 67 E HA 0.175 4.525 4.350 0.000 0.000 0.191 67 E C 0.688 176.804 176.600 -0.806 0.000 0.973 67 E CA 0.577 56.663 56.400 -0.524 0.000 0.829 67 E CB 0.204 29.636 29.700 -0.448 0.000 0.781 67 E HN 0.744 nan 8.360 nan 0.000 0.466 68 H N -2.394 116.357 119.070 -0.531 0.000 2.865 68 H HA 0.367 4.923 4.556 -0.000 0.000 0.372 68 H C -1.711 173.261 175.328 -0.593 0.000 1.173 68 H CA -0.736 55.041 56.048 -0.451 0.000 1.147 68 H CB 0.992 30.341 29.762 -0.689 0.000 1.805 68 H HN 0.016 nan 8.280 nan 0.000 0.553 69 W N 3.322 124.686 121.300 0.106 0.000 2.393 69 W HA 0.383 5.043 4.660 0.000 0.000 0.315 69 W C -2.309 174.206 176.519 -0.006 0.000 1.009 69 W CA -1.695 55.681 57.345 0.052 0.000 1.313 69 W CB 0.900 30.372 29.460 0.020 0.000 1.269 69 W HN 0.423 nan 8.180 nan 0.000 0.420 70 P HA 0.304 nan 4.420 nan 0.000 0.274 70 P C -0.029 177.347 177.300 0.127 0.000 1.256 70 P CA -0.293 62.887 63.100 0.133 0.000 0.795 70 P CB 0.772 32.504 31.700 0.054 0.000 1.038 71 A N 1.003 123.836 122.820 0.022 0.000 2.448 71 A HA 0.115 4.436 4.320 0.000 0.000 0.239 71 A C -0.021 177.663 177.584 0.168 0.000 1.080 71 A CA 0.008 52.021 52.037 -0.040 0.000 0.779 71 A CB -0.662 18.284 19.000 -0.090 0.000 1.026 71 A HN 0.668 nan 8.150 nan 0.000 0.499 72 H N -0.288 118.767 119.070 -0.024 0.000 2.476 72 H HA 0.484 5.040 4.556 -0.000 0.000 0.328 72 H C -0.929 174.238 175.328 -0.269 0.000 1.073 72 H CA -0.973 55.030 56.048 -0.075 0.000 1.229 72 H CB 1.527 31.221 29.762 -0.113 0.000 1.432 72 H HN 0.376 nan 8.280 nan 0.000 0.477 73 V N 3.548 123.185 119.914 -0.462 0.000 2.483 73 V HA 0.105 4.225 4.120 0.000 0.000 0.295 73 V C -0.027 175.704 176.094 -0.605 0.000 1.035 73 V CA -0.734 61.113 62.300 -0.755 0.000 0.896 73 V CB 1.736 32.615 31.823 -1.573 0.000 0.986 73 V HN 0.760 nan 8.190 nan 0.000 0.447 74 Q N 2.691 122.307 119.800 -0.305 0.000 2.360 74 Q HA 0.570 4.910 4.340 0.000 0.000 0.254 74 Q C 0.105 176.077 176.000 -0.046 0.000 0.975 74 Q CA -0.295 55.413 55.803 -0.158 0.000 0.912 74 Q CB 1.267 29.944 28.738 -0.102 0.000 1.212 74 Q HN 0.955 nan 8.270 nan 0.000 0.452 75 G N 2.994 111.842 108.800 0.081 0.000 2.521 75 G HA2 0.460 4.420 3.960 0.000 0.000 0.323 75 G HA3 0.460 4.420 3.960 0.000 0.000 0.323 75 G C -1.195 173.779 174.900 0.122 0.000 1.211 75 G CA -0.693 44.534 45.100 0.212 0.000 0.979 75 G HN 0.631 nan 8.290 nan 0.000 0.490 76 R N -0.244 120.325 120.500 0.115 0.000 2.437 76 R HA 0.575 4.915 4.340 0.000 0.000 0.310 76 R C -1.829 174.525 176.300 0.091 0.000 0.955 76 R CA -0.684 55.463 56.100 0.079 0.000 0.851 76 R CB 1.312 31.646 30.300 0.058 0.000 1.161 76 R HN 0.335 nan 8.270 nan 0.000 0.446 77 L N 4.702 125.977 121.223 0.087 0.000 2.441 77 L HA 0.355 4.695 4.340 0.000 0.000 0.270 77 L C -1.253 175.663 176.870 0.078 0.000 0.973 77 L CA 0.045 54.944 54.840 0.099 0.000 0.842 77 L CB 1.761 43.916 42.059 0.159 0.000 1.239 77 L HN 0.784 nan 8.230 nan 0.000 0.406 78 D N 4.384 124.821 120.400 0.060 0.000 2.746 78 D HA -0.164 4.476 4.640 0.000 0.000 0.236 78 D C 1.104 177.427 176.300 0.039 0.000 1.129 78 D CA 1.628 55.656 54.000 0.048 0.000 0.691 78 D CB -1.094 39.739 40.800 0.055 0.000 1.077 78 D HN 1.288 nan 8.370 nan 0.000 0.432 79 G N -0.667 108.154 108.800 0.035 0.000 2.175 79 G HA2 -0.381 3.579 3.960 0.000 0.000 0.265 79 G HA3 -0.381 3.579 3.960 0.000 0.000 0.265 79 G C 0.378 175.292 174.900 0.024 0.000 0.979 79 G CA 1.228 46.344 45.100 0.027 0.000 0.663 79 G HN 0.545 nan 8.290 nan 0.000 0.533 80 K N -0.403 120.014 120.400 0.029 0.000 2.444 80 K HA 0.640 4.960 4.320 0.000 0.000 0.252 80 K C -0.341 176.269 176.600 0.016 0.000 0.993 80 K CA -0.653 55.645 56.287 0.019 0.000 0.847 80 K CB 1.723 34.235 32.500 0.019 0.000 1.340 80 K HN 0.079 nan 8.250 nan 0.000 0.446 81 S N 1.253 116.950 115.700 -0.005 0.000 2.586 81 S HA 0.527 4.997 4.470 0.000 0.000 0.274 81 S C -0.063 174.504 174.600 -0.055 0.000 1.281 81 S CA -0.791 57.398 58.200 -0.019 0.000 1.035 81 S CB 0.267 63.447 63.200 -0.033 0.000 0.962 81 S HN 0.523 nan 8.310 nan 0.000 0.512 82 I N -0.529 120.005 120.570 -0.060 0.000 2.969 82 I HA 0.762 4.932 4.170 0.000 0.000 0.307 82 I C -1.599 174.449 176.117 -0.114 0.000 1.149 82 I CA -1.280 59.924 61.300 -0.161 0.000 1.008 82 I CB 1.517 39.375 38.000 -0.237 0.000 1.232 82 I HN 0.410 nan 8.210 nan 0.000 0.435 83 L N 5.087 126.204 121.223 -0.176 0.000 2.334 83 L HA 0.714 5.054 4.340 0.000 0.000 0.276 83 L C -1.147 175.855 176.870 0.221 0.000 1.014 83 L CA -0.152 54.631 54.840 -0.096 0.000 0.815 83 L CB 1.710 43.579 42.059 -0.316 0.000 1.268 83 L HN 0.866 nan 8.230 nan 0.000 0.428 84 W N 2.674 124.101 121.300 0.212 0.000 3.075 84 W HA 0.777 5.437 4.660 -0.000 0.000 0.334 84 W C -1.669 174.981 176.519 0.219 0.000 1.243 84 W CA -0.986 56.500 57.345 0.235 0.000 1.170 84 W CB 1.429 30.975 29.460 0.144 0.000 1.452 84 W HN 0.642 nan 8.180 nan 0.000 0.572 85 S N 0.940 116.931 115.700 0.486 0.000 2.542 85 S HA 0.398 4.868 4.470 0.000 0.000 0.276 85 S C -1.329 173.683 174.600 0.687 0.000 1.148 85 S CA -0.534 57.974 58.200 0.514 0.000 0.886 85 S CB 1.707 65.117 63.200 0.349 0.000 1.109 85 S HN 0.601 nan 8.310 nan 0.000 0.458 86 Q N 2.206 122.435 119.800 0.715 0.000 2.495 86 Q HA 0.774 5.114 4.340 0.000 0.000 0.287 86 Q C -1.560 174.670 176.000 0.383 0.000 1.078 86 Q CA -1.009 55.169 55.803 0.626 0.000 0.793 86 Q CB 2.004 30.985 28.738 0.406 0.000 1.459 86 Q HN 0.743 nan 8.270 nan 0.000 0.422 87 Q N -0.274 119.713 119.800 0.313 0.000 2.578 87 Q HA 0.491 4.831 4.340 0.000 0.000 0.284 87 Q C -1.402 174.673 176.000 0.125 0.000 0.960 87 Q CA -0.933 54.942 55.803 0.119 0.000 0.809 87 Q CB 1.576 30.110 28.738 -0.340 0.000 1.462 87 Q HN 0.610 nan 8.270 nan 0.000 0.392 88 S N 1.303 116.907 115.700 -0.161 0.000 2.558 88 S HA 0.005 4.475 4.470 0.000 0.000 0.288 88 S C 0.822 175.293 174.600 -0.215 0.000 1.318 88 S CA -0.437 57.470 58.200 -0.489 0.000 1.056 88 S CB 0.586 63.455 63.200 -0.551 0.000 0.853 88 S HN 0.601 nan 8.310 nan 0.000 0.505 89 L N 4.754 125.863 121.223 -0.190 0.000 2.109 89 L HA 0.087 4.427 4.340 0.000 0.000 0.207 89 L C 0.678 177.509 176.870 -0.066 0.000 1.086 89 L CA 1.322 56.135 54.840 -0.045 0.000 0.760 89 L CB -0.344 41.712 42.059 -0.006 0.000 0.910 89 L HN 0.518 nan 8.230 nan 0.000 0.437 90 V N 1.906 121.743 119.914 -0.128 0.000 2.475 90 V HA 0.313 4.433 4.120 0.000 0.000 0.292 90 V C 1.480 177.525 176.094 -0.082 0.000 1.003 90 V CA 0.872 63.113 62.300 -0.099 0.000 1.120 90 V CB -0.413 31.337 31.823 -0.122 0.000 0.937 90 V HN 0.732 nan 8.190 nan 0.000 0.476 91 G N 4.336 113.104 108.800 -0.053 0.000 2.157 91 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 91 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 91 G C -0.216 174.660 174.900 -0.039 0.000 0.979 91 G CA 0.143 45.215 45.100 -0.046 0.000 0.650 91 G HN 0.819 nan 8.290 nan 0.000 0.529 92 L N 2.502 123.706 121.223 -0.031 0.000 2.260 92 L HA 0.660 5.000 4.340 0.000 0.000 0.289 92 L C 0.217 177.088 176.870 0.002 0.000 1.057 92 L CA -0.960 53.871 54.840 -0.014 0.000 0.811 92 L CB 0.696 42.758 42.059 0.004 0.000 1.184 92 L HN 0.332 nan 8.230 nan 0.000 0.429 93 D N 3.094 123.495 120.400 0.002 0.000 2.494 93 D HA 0.096 4.736 4.640 0.000 0.000 0.259 93 D C 1.086 177.388 176.300 0.003 0.000 1.109 93 D CA -0.628 53.370 54.000 -0.003 0.000 1.040 93 D CB 0.787 41.582 40.800 -0.009 0.000 1.175 93 D HN 0.396 nan 8.370 nan 0.000 0.584 94 I N 0.527 121.086 120.570 -0.018 0.000 2.208 94 I HA -0.264 3.906 4.170 0.000 0.000 0.245 94 I C 1.278 177.387 176.117 -0.013 0.000 1.097 94 I CA 1.744 63.025 61.300 -0.033 0.000 1.363 94 I CB -0.447 37.518 38.000 -0.058 0.000 1.051 94 I HN 0.284 nan 8.210 nan 0.000 0.413 95 D N 0.145 120.545 120.400 -0.001 0.000 2.117 95 D HA -0.160 4.480 4.640 0.000 0.000 0.197 95 D C 1.380 177.707 176.300 0.046 0.000 0.987 95 D CA 0.808 54.817 54.000 0.014 0.000 0.829 95 D CB -0.414 40.393 40.800 0.012 0.000 0.961 95 D HN 0.468 nan 8.370 nan 0.000 0.460 99 A N 0.697 123.599 122.820 0.137 0.000 1.902 99 A HA -0.179 4.141 4.320 0.000 0.000 0.217 99 A C 1.501 179.256 177.584 0.285 0.000 1.181 99 A CA 1.584 53.728 52.037 0.178 0.000 0.623 99 A CB -0.952 18.144 19.000 0.160 0.000 0.818 99 A HN 0.681 nan 8.150 nan 0.000 0.443 100 W N 0.585 121.951 121.300 0.110 0.000 2.354 100 W HA -0.149 4.511 4.660 -0.000 0.000 0.315 100 W C 1.747 178.363 176.519 0.163 0.000 1.206 100 W CA 1.546 58.983 57.345 0.152 0.000 1.290 100 W CB -0.977 28.552 29.460 0.115 0.000 1.152 100 W HN 0.300 nan 8.180 nan 0.000 0.489 101 L N 1.522 122.798 121.223 0.088 0.000 2.042 101 L HA -0.214 4.126 4.340 0.000 0.000 0.210 101 L C 2.270 179.215 176.870 0.125 0.000 1.076 101 L CA 2.553 57.382 54.840 -0.018 0.000 0.749 101 L CB -1.128 40.921 42.059 -0.016 0.000 0.893 101 L HN 0.114 nan 8.230 nan 0.000 0.432 102 E N -0.882 119.401 120.200 0.139 0.000 2.077 102 E HA -0.218 4.132 4.350 0.000 0.000 0.193 102 E C 2.273 178.975 176.600 0.170 0.000 0.989 102 E CA 1.248 57.730 56.400 0.137 0.000 0.800 102 E CB -0.158 29.611 29.700 0.114 0.000 0.746 102 E HN 0.488 nan 8.360 nan 0.000 0.452 103 R N -0.030 120.618 120.500 0.246 0.000 2.083 103 R HA -0.161 4.179 4.340 0.000 0.000 0.237 103 R C 2.288 178.764 176.300 0.293 0.000 1.137 103 R CA 1.396 57.690 56.100 0.323 0.000 0.951 103 R CB -0.445 30.143 30.300 0.481 0.000 0.851 103 R HN 0.173 nan 8.270 nan 0.000 0.434 104 F N 1.430 121.372 119.950 -0.013 0.000 2.134 104 F HA -0.113 4.414 4.527 0.000 0.000 0.299 104 F C 2.039 177.715 175.800 -0.207 0.000 1.097 104 F CA 1.234 59.007 58.000 -0.377 0.000 1.264 104 F CB -0.176 38.514 39.000 -0.516 0.000 1.001 104 F HN -0.125 nan 8.300 nan 0.000 0.479 105 I N 0.078 120.627 120.570 -0.035 0.000 2.226 105 I HA -0.298 3.872 4.170 0.000 0.000 0.245 105 I C 1.977 178.038 176.117 -0.094 0.000 1.100 105 I CA 1.451 62.693 61.300 -0.097 0.000 1.374 105 I CB -0.552 37.476 38.000 0.046 0.000 1.057 105 I HN 0.062 nan 8.210 nan 0.000 0.413 106 D N 0.513 120.909 120.400 -0.007 0.000 2.144 106 D HA -0.219 4.421 4.640 0.000 0.000 0.199 106 D C 1.784 178.076 176.300 -0.013 0.000 0.984 106 D CA 1.335 55.347 54.000 0.020 0.000 0.834 106 D CB -0.350 40.499 40.800 0.082 0.000 0.955 106 D HN 0.296 nan 8.370 nan 0.000 0.465 107 D N 0.232 120.605 120.400 -0.045 0.000 2.117 107 D HA -0.068 4.572 4.640 0.000 0.000 0.198 107 D C 2.214 178.407 176.300 -0.177 0.000 0.982 107 D CA 0.429 54.387 54.000 -0.069 0.000 0.828 107 D CB -0.188 40.591 40.800 -0.036 0.000 0.967 107 D HN 0.165 nan 8.370 nan 0.000 0.464 108 I N 0.692 121.063 120.570 -0.332 0.000 2.163 108 I HA -0.256 3.914 4.170 0.000 0.000 0.243 108 I C 2.352 178.364 176.117 -0.174 0.000 1.085 108 I CA 1.186 62.287 61.300 -0.333 0.000 1.347 108 I CB -0.246 37.485 38.000 -0.448 0.000 1.044 108 I HN 0.088 nan 8.210 nan 0.000 0.408 109 E N 0.430 120.558 120.200 -0.119 0.000 2.049 109 E HA -0.319 4.032 4.350 0.000 0.000 0.198 109 E C 2.230 178.822 176.600 -0.015 0.000 1.007 109 E CA 1.570 57.954 56.400 -0.028 0.000 0.809 109 E CB -0.229 29.474 29.700 0.005 0.000 0.749 109 E HN 0.573 nan 8.360 nan 0.000 0.450 110 Q N 0.267 120.054 119.800 -0.022 0.000 2.096 110 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 110 Q C 2.220 178.206 176.000 -0.024 0.000 0.982 110 Q CA 1.318 57.114 55.803 -0.011 0.000 0.850 110 Q CB -0.150 28.588 28.738 0.001 0.000 0.901 110 Q HN 0.206 nan 8.270 nan 0.000 0.422 111 R N 0.543 121.013 120.500 -0.050 0.000 2.148 111 R HA -0.023 4.317 4.340 0.000 0.000 0.223 111 R C 1.989 178.260 176.300 -0.048 0.000 1.088 111 R CA 0.750 56.817 56.100 -0.056 0.000 0.985 111 R CB -0.022 30.226 30.300 -0.087 0.000 0.880 111 R HN 0.150 nan 8.270 nan 0.000 0.451 112 K N 0.719 121.093 120.400 -0.044 0.000 2.288 112 K HA -0.037 4.283 4.320 0.000 0.000 0.201 112 K C 0.246 176.847 176.600 0.001 0.000 1.048 112 K CA 0.592 56.871 56.287 -0.013 0.000 0.956 112 K CB 0.227 32.737 32.500 0.016 0.000 0.746 112 K HN 0.040 nan 8.250 nan 0.000 0.461 113 E N 0.839 121.039 120.200 -0.001 0.000 1.852 113 E HA 0.208 4.558 4.350 0.000 0.000 0.276 113 E C -1.848 174.746 176.600 -0.009 0.000 1.163 113 E CA -0.404 55.994 56.400 -0.003 0.000 1.117 113 E CB 0.305 30.005 29.700 0.000 0.000 1.124 113 E HN 0.267 nan 8.360 nan 0.000 0.458 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 nan 63.100 nan 0.000 0.800 114 P CB 0.000 nan 31.700 nan 0.000 0.726