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 2f9b_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcASSPcQNG GScKDQLQSY IcFcLPAFEG RNcETHKDDQ LIcVNENGGc DATA SEQUENCE EQYcSDHTGT KRScRcHEGY SLLADGVScT PTVEYPCGKI PILE 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 175.811 176.000 -0.315 0.000 1.003 49 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 49 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 50 c N 1.316 119.770 118.600 -0.243 0.000 2.369 50 c HA -0.153 4.418 4.570 0.001 0.000 0.273 50 c C 2.698 176.712 174.090 -0.126 0.000 1.172 50 c CA 2.388 58.615 56.329 -0.171 0.000 1.791 50 c CB -1.829 40.651 42.510 -0.050 0.000 2.086 50 c HN 0.788 nan 8.230 nan 0.000 0.459 51 A N 0.572 123.339 122.820 -0.088 0.000 1.927 51 A HA -0.194 4.126 4.320 0.001 0.000 0.220 51 A C 1.832 179.370 177.584 -0.077 0.000 1.185 51 A CA 2.368 54.366 52.037 -0.064 0.000 0.639 51 A CB -0.692 18.281 19.000 -0.046 0.000 0.820 51 A HN 0.686 nan 8.150 nan 0.000 0.451 52 S N 0.818 116.455 115.700 -0.105 0.000 2.699 52 S HA 0.295 4.766 4.470 0.001 0.000 0.251 52 S C 0.362 174.877 174.600 -0.143 0.000 1.179 52 S CA 0.178 58.315 58.200 -0.107 0.000 1.200 52 S CB -0.264 62.875 63.200 -0.102 0.000 0.848 52 S HN 0.431 nan 8.310 nan 0.000 0.472 53 S N 4.308 119.930 115.700 -0.130 0.000 3.507 53 S HA -0.093 4.378 4.470 0.001 0.000 0.139 53 S C -0.651 173.865 174.600 -0.140 0.000 0.333 53 S CA 0.221 58.346 58.200 -0.126 0.000 1.411 53 S CB -0.604 62.549 63.200 -0.078 0.000 0.973 53 S HN 0.628 nan 8.310 nan 0.000 0.248 54 P HA 0.080 nan 4.420 nan 0.000 0.227 54 P C 0.012 177.285 177.300 -0.045 0.000 1.161 54 P CA 0.182 63.168 63.100 -0.189 0.000 0.788 54 P CB -0.080 31.338 31.700 -0.471 0.000 0.822 55 c N 1.669 120.253 118.600 -0.027 0.000 2.585 55 c HA 0.280 4.851 4.570 0.001 0.000 0.406 55 c C 1.136 175.213 174.090 -0.020 0.000 1.312 55 c CA -0.379 55.974 56.329 0.040 0.000 1.924 55 c CB -0.589 41.969 42.510 0.080 0.000 2.578 55 c HN 0.312 nan 8.230 nan 0.000 0.580 56 Q N 1.298 121.073 119.800 -0.041 0.000 2.665 56 Q HA 0.285 4.625 4.340 0.001 0.000 0.176 56 Q C 0.355 176.221 176.000 -0.224 0.000 1.025 56 Q CA -0.843 54.894 55.803 -0.109 0.000 0.953 56 Q CB 0.218 28.901 28.738 -0.091 0.000 2.143 56 Q HN 0.657 nan 8.270 nan 0.000 0.464 57 N N 0.272 118.750 118.700 -0.370 0.000 2.691 57 N HA -0.273 4.467 4.740 0.001 0.000 0.257 57 N C 0.499 175.727 175.510 -0.469 0.000 0.966 57 N CA 1.296 53.931 53.050 -0.692 0.000 0.810 57 N CB -1.138 36.295 38.487 -1.756 0.000 0.932 57 N HN 0.939 nan 8.380 nan 0.000 0.546 58 G N -2.461 106.203 108.800 -0.226 0.000 2.241 58 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 58 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 58 G C 0.573 175.445 174.900 -0.046 0.000 0.998 58 G CA 0.513 45.550 45.100 -0.104 0.000 0.621 58 G HN 0.860 nan 8.290 nan 0.000 0.519 59 G N 0.274 109.043 108.800 -0.052 0.000 2.562 59 G HA2 0.460 4.421 3.960 0.001 0.000 0.233 59 G HA3 0.460 4.421 3.960 0.001 0.000 0.233 59 G C 0.266 175.193 174.900 0.045 0.000 1.266 59 G CA 1.058 46.178 45.100 0.033 0.000 0.852 59 G HN 1.081 nan 8.290 nan 0.000 0.581 60 S N -0.698 115.060 115.700 0.096 0.000 2.509 60 S HA 0.441 4.911 4.470 0.001 0.000 0.297 60 S C -0.227 174.443 174.600 0.118 0.000 1.118 60 S CA -0.678 57.552 58.200 0.050 0.000 1.074 60 S CB 1.652 64.838 63.200 -0.023 0.000 1.038 60 S HN 0.827 nan 8.310 nan 0.000 0.498 61 c N 2.713 121.358 118.600 0.075 0.000 2.366 61 c HA 0.825 5.396 4.570 0.001 0.000 0.345 61 c C -0.354 173.799 174.090 0.104 0.000 1.209 61 c CA -0.507 55.913 56.329 0.151 0.000 2.050 61 c CB 0.648 43.194 42.510 0.059 0.000 2.359 61 c HN 0.956 nan 8.230 nan 0.000 0.527 62 K N 3.293 123.805 120.400 0.187 0.000 2.378 62 K HA 0.548 4.869 4.320 0.001 0.000 0.252 62 K C -1.071 175.629 176.600 0.167 0.000 0.931 62 K CA -0.177 56.177 56.287 0.113 0.000 0.794 62 K CB 1.368 33.957 32.500 0.150 0.000 1.181 62 K HN 0.795 nan 8.250 nan 0.000 0.425 63 D N 1.710 122.176 120.400 0.110 0.000 2.294 63 D HA 0.343 4.983 4.640 0.001 0.000 0.250 63 D C -0.412 175.949 176.300 0.102 0.000 1.058 63 D CA 0.000 54.076 54.000 0.126 0.000 0.950 63 D CB 0.881 41.725 40.800 0.074 0.000 1.158 63 D HN 0.412 nan 8.370 nan 0.000 0.453 64 Q N 0.847 120.707 119.800 0.101 0.000 3.249 64 Q HA 0.329 4.670 4.340 0.001 0.000 0.356 64 Q C -0.761 175.272 176.000 0.056 0.000 0.851 64 Q CA -0.701 55.142 55.803 0.066 0.000 0.846 64 Q CB -0.106 28.663 28.738 0.051 0.000 1.530 64 Q HN 0.313 nan 8.270 nan 0.000 0.443 65 L N 2.454 123.701 121.223 0.041 0.000 2.391 65 L HA 0.109 4.450 4.340 0.001 0.000 0.249 65 L C 0.676 177.571 176.870 0.042 0.000 1.308 65 L CA 1.220 56.080 54.840 0.034 0.000 1.209 65 L CB -1.353 40.719 42.059 0.023 0.000 1.401 65 L HN 0.606 nan 8.230 nan 0.000 0.416 66 Q N -1.776 118.059 119.800 0.058 0.000 6.432 66 Q HA -0.189 4.151 4.340 0.001 0.000 0.309 66 Q C 0.706 176.783 176.000 0.128 0.000 1.738 66 Q CA 1.251 57.098 55.803 0.073 0.000 0.527 66 Q CB -1.228 27.544 28.738 0.056 0.000 0.310 66 Q HN 0.645 nan 8.270 nan 0.000 0.828 67 S N 0.599 116.362 115.700 0.105 0.000 2.626 67 S HA 0.551 5.022 4.470 0.001 0.000 0.257 67 S C -0.172 174.549 174.600 0.201 0.000 1.288 67 S CA 0.121 58.388 58.200 0.110 0.000 0.980 67 S CB 0.488 63.680 63.200 -0.014 0.000 0.975 67 S HN 0.386 nan 8.310 nan 0.000 0.577 68 Y N -2.638 117.681 120.300 0.032 0.000 2.689 68 Y HA 0.803 5.353 4.550 0.001 0.000 0.333 68 Y C -1.333 174.606 175.900 0.064 0.000 1.190 68 Y CA -1.835 56.294 58.100 0.049 0.000 1.063 68 Y CB 0.776 39.263 38.460 0.044 0.000 1.294 68 Y HN 0.582 nan 8.280 nan 0.000 0.466 69 I N 1.657 122.309 120.570 0.136 0.000 2.533 69 I HA 0.456 4.626 4.170 0.001 0.000 0.290 69 I C -1.189 175.103 176.117 0.292 0.000 1.056 69 I CA -0.695 60.658 61.300 0.089 0.000 1.057 69 I CB 1.885 39.995 38.000 0.184 0.000 1.240 69 I HN 0.665 nan 8.210 nan 0.000 0.423 70 c N 5.654 124.369 118.600 0.192 0.000 2.341 70 c HA 0.540 5.111 4.570 0.001 0.000 0.338 70 c C -0.327 173.894 174.090 0.219 0.000 1.257 70 c CA -0.438 56.062 56.329 0.285 0.000 1.883 70 c CB 0.315 42.953 42.510 0.214 0.000 2.334 70 c HN 0.407 nan 8.230 nan 0.000 0.524 71 F N 2.235 122.215 119.950 0.050 0.000 2.388 71 F HA 0.443 4.970 4.527 0.001 0.000 0.358 71 F C 0.720 176.542 175.800 0.038 0.000 1.122 71 F CA -0.443 57.579 58.000 0.037 0.000 1.056 71 F CB 0.572 39.590 39.000 0.030 0.000 1.155 71 F HN 0.579 nan 8.300 nan 0.000 0.461 72 c N 3.268 121.952 118.600 0.140 0.000 2.464 72 c HA 0.671 5.242 4.570 0.001 0.000 0.398 72 c C 0.337 174.514 174.090 0.146 0.000 1.451 72 c CA -1.092 55.314 56.329 0.129 0.000 1.986 72 c CB 1.124 43.707 42.510 0.122 0.000 2.004 72 c HN 0.599 nan 8.230 nan 0.000 0.530 73 L N 0.995 122.328 121.223 0.183 0.000 2.344 73 L HA 0.323 4.663 4.340 0.001 0.000 0.272 73 L C -1.457 175.515 176.870 0.170 0.000 1.035 73 L CA -1.349 53.599 54.840 0.180 0.000 0.807 73 L CB 0.979 43.166 42.059 0.213 0.000 1.237 73 L HN 0.411 nan 8.230 nan 0.000 0.442 74 P HA -0.296 nan 4.420 nan 0.000 0.222 74 P C 0.793 178.066 177.300 -0.045 0.000 1.154 74 P CA 1.737 64.852 63.100 0.024 0.000 0.874 74 P CB 0.185 31.892 31.700 0.012 0.000 0.787 75 A N -3.428 119.314 122.820 -0.130 0.000 2.275 75 A HA 0.232 4.553 4.320 0.001 0.000 0.212 75 A C 0.327 177.469 177.584 -0.737 0.000 1.201 75 A CA 0.236 52.011 52.037 -0.436 0.000 0.843 75 A CB -0.562 18.069 19.000 -0.615 0.000 0.873 75 A HN 0.080 nan 8.150 nan 0.000 0.492 76 F N -0.741 119.192 119.950 -0.028 0.000 2.620 76 F HA 0.580 5.108 4.527 0.001 0.000 0.320 76 F C 0.220 176.016 175.800 -0.006 0.000 1.069 76 F CA -0.842 57.143 58.000 -0.026 0.000 0.953 76 F CB 1.615 40.575 39.000 -0.067 0.000 1.322 76 F HN 0.330 nan 8.300 nan 0.000 0.479 77 E N -0.056 120.270 120.200 0.210 0.000 2.435 77 E HA 0.804 5.154 4.350 0.001 0.000 0.272 77 E C -0.709 175.954 176.600 0.104 0.000 1.031 77 E CA -1.377 55.088 56.400 0.108 0.000 0.872 77 E CB 2.195 31.928 29.700 0.055 0.000 1.588 77 E HN 1.075 nan 8.360 nan 0.000 0.460 78 G N -0.008 108.826 108.800 0.057 0.000 2.497 78 G HA2 -0.167 3.794 3.960 0.001 0.000 0.686 78 G HA3 -0.167 3.794 3.960 0.001 0.000 0.686 78 G C -0.031 174.888 174.900 0.032 0.000 1.288 78 G CA -0.109 45.021 45.100 0.050 0.000 0.899 78 G HN 0.610 nan 8.290 nan 0.000 0.608 79 R N -0.056 120.458 120.500 0.023 0.000 2.091 79 R HA -0.036 4.304 4.340 0.001 0.000 0.238 79 R C 1.355 177.698 176.300 0.071 0.000 1.136 79 R CA 1.877 57.978 56.100 0.003 0.000 0.959 79 R CB -0.237 30.057 30.300 -0.010 0.000 0.856 79 R HN 0.568 nan 8.270 nan 0.000 0.437 80 N N -0.432 118.330 118.700 0.102 0.000 2.635 80 N HA 0.145 4.886 4.740 0.001 0.000 0.307 80 N C -0.762 174.790 175.510 0.071 0.000 1.433 80 N CA -0.412 52.717 53.050 0.131 0.000 0.973 80 N CB 0.708 39.268 38.487 0.123 0.000 1.304 80 N HN 0.159 nan 8.380 nan 0.000 0.507 81 c N 2.018 120.659 118.600 0.067 0.000 3.943 81 c HA -0.143 4.427 4.570 0.001 0.000 0.295 81 c C 2.093 176.186 174.090 0.006 0.000 1.465 81 c CA 0.976 57.330 56.329 0.042 0.000 2.038 81 c CB -1.749 40.753 42.510 -0.013 0.000 1.299 81 c HN 0.665 nan 8.230 nan 0.000 0.709 82 E N 0.598 120.846 120.200 0.080 0.000 2.307 82 E HA -0.010 4.340 4.350 0.001 0.000 0.195 82 E C 0.605 177.385 176.600 0.300 0.000 0.975 82 E CA 1.058 57.533 56.400 0.124 0.000 0.878 82 E CB -0.445 29.317 29.700 0.104 0.000 0.845 82 E HN 0.725 nan 8.360 nan 0.000 0.488 83 T N 0.779 115.496 114.554 0.272 0.000 2.897 83 T HA 0.332 4.682 4.350 0.001 0.000 0.294 83 T C -0.424 174.557 174.700 0.468 0.000 1.004 83 T CA -0.592 61.699 62.100 0.319 0.000 1.106 83 T CB 0.592 69.556 68.868 0.160 0.000 0.949 83 T HN 0.045 nan 8.240 nan 0.000 0.520 84 H N 1.372 120.563 119.070 0.202 0.000 2.517 84 H HA 0.377 4.933 4.556 0.001 0.000 0.317 84 H C 1.004 176.286 175.328 -0.077 0.000 1.080 84 H CA -1.224 54.844 56.048 0.033 0.000 1.301 84 H CB 1.273 31.079 29.762 0.073 0.000 1.425 84 H HN 0.686 nan 8.280 nan 0.000 0.471 85 K N 1.441 121.788 120.400 -0.089 0.000 2.211 85 K HA -0.082 4.238 4.320 0.001 0.000 0.203 85 K C -0.077 176.492 176.600 -0.051 0.000 1.050 85 K CA 1.211 57.459 56.287 -0.064 0.000 0.945 85 K CB 0.226 32.661 32.500 -0.108 0.000 0.732 85 K HN 0.533 nan 8.250 nan 0.000 0.451 86 D N 0.861 121.221 120.400 -0.066 0.000 2.413 86 D HA -0.002 4.638 4.640 0.001 0.000 0.237 86 D C -0.286 176.011 176.300 -0.004 0.000 1.171 86 D CA 0.470 54.448 54.000 -0.036 0.000 0.839 86 D CB 0.322 41.090 40.800 -0.052 0.000 0.950 86 D HN 0.066 nan 8.370 nan 0.000 0.499 87 D N -0.089 120.314 120.400 0.006 0.000 2.535 87 D HA 0.007 4.648 4.640 0.001 0.000 0.229 87 D C 0.472 176.768 176.300 -0.006 0.000 1.238 87 D CA 0.093 54.092 54.000 -0.003 0.000 0.824 87 D CB 0.300 41.085 40.800 -0.024 0.000 1.045 87 D HN 0.354 nan 8.370 nan 0.000 0.500 88 Q N 0.428 120.225 119.800 -0.005 0.000 2.233 88 Q HA 0.220 4.561 4.340 0.001 0.000 0.340 88 Q C -0.046 175.949 176.000 -0.008 0.000 0.899 88 Q CA -0.481 55.319 55.803 -0.006 0.000 1.139 88 Q CB 0.409 29.146 28.738 -0.002 0.000 1.273 88 Q HN -0.049 nan 8.270 nan 0.000 0.431 89 L N 2.874 124.092 121.223 -0.008 0.000 2.391 89 L HA 0.307 4.648 4.340 0.001 0.000 0.249 89 L C -0.543 176.321 176.870 -0.010 0.000 1.308 89 L CA -0.114 54.722 54.840 -0.008 0.000 1.209 89 L CB -0.361 41.695 42.059 -0.004 0.000 1.401 89 L HN 0.379 nan 8.230 nan 0.000 0.416 90 I N -2.626 117.936 120.570 -0.014 0.000 2.910 90 I HA 0.340 4.511 4.170 0.001 0.000 0.310 90 I C 0.872 176.976 176.117 -0.022 0.000 1.043 90 I CA -1.000 60.287 61.300 -0.021 0.000 1.053 90 I CB 1.320 39.309 38.000 -0.019 0.000 1.242 90 I HN -0.017 nan 8.210 nan 0.000 0.452 91 c N 1.455 120.036 118.600 -0.031 0.000 2.472 91 c HA -0.002 4.568 4.570 0.001 0.000 0.278 91 c C 2.365 176.442 174.090 -0.021 0.000 1.447 91 c CA 0.157 56.470 56.329 -0.026 0.000 1.773 91 c CB -0.746 41.741 42.510 -0.039 0.000 1.793 91 c HN 0.733 nan 8.230 nan 0.000 0.544 92 V N 1.445 121.346 119.914 -0.021 0.000 3.235 92 V HA 0.077 4.198 4.120 0.001 0.000 0.259 92 V C 0.634 176.720 176.094 -0.013 0.000 1.133 92 V CA 1.091 63.381 62.300 -0.018 0.000 1.128 92 V CB -0.274 31.538 31.823 -0.018 0.000 0.757 92 V HN 0.552 nan 8.190 nan 0.000 0.469 93 N N 1.770 120.463 118.700 -0.013 0.000 2.678 93 N HA 0.111 4.851 4.740 0.001 0.000 0.231 93 N C -0.083 175.422 175.510 -0.009 0.000 1.038 93 N CA -0.028 53.016 53.050 -0.010 0.000 0.932 93 N CB 0.027 38.508 38.487 -0.010 0.000 1.176 93 N HN 0.175 nan 8.380 nan 0.000 0.511 94 E N 1.991 122.186 120.200 -0.008 0.000 2.297 94 E HA -0.322 4.029 4.350 0.001 0.000 0.228 94 E C -0.252 176.346 176.600 -0.005 0.000 1.213 94 E CA 0.463 56.859 56.400 -0.007 0.000 0.712 94 E CB -1.703 27.992 29.700 -0.008 0.000 1.202 94 E HN 0.855 nan 8.360 nan 0.000 0.376 95 N N -0.742 117.956 118.700 -0.003 0.000 2.696 95 N HA -0.297 4.444 4.740 0.001 0.000 0.249 95 N C 0.856 176.367 175.510 0.002 0.000 1.090 95 N CA 2.450 55.502 53.050 0.003 0.000 0.716 95 N CB -1.117 37.378 38.487 0.012 0.000 1.020 95 N HN 0.854 nan 8.380 nan 0.000 0.548 96 G N -2.072 106.725 108.800 -0.005 0.000 2.205 96 G HA2 -0.142 3.818 3.960 0.001 0.000 0.269 96 G HA3 -0.142 3.818 3.960 0.001 0.000 0.269 96 G C 1.568 176.466 174.900 -0.003 0.000 0.977 96 G CA 1.169 46.265 45.100 -0.006 0.000 0.652 96 G HN 1.782 nan 8.290 nan 0.000 0.539 97 G N -2.447 106.351 108.800 -0.003 0.000 2.176 97 G HA2 -0.140 3.820 3.960 0.001 0.000 0.232 97 G HA3 -0.140 3.820 3.960 0.001 0.000 0.232 97 G C 0.646 175.544 174.900 -0.003 0.000 0.986 97 G CA 0.509 45.607 45.100 -0.004 0.000 0.643 97 G HN 1.546 nan 8.290 nan 0.000 0.522 98 c N 0.884 119.485 118.600 0.002 0.000 2.601 98 c HA 0.478 5.048 4.570 0.001 0.000 0.409 98 c C 1.947 176.031 174.090 -0.011 0.000 1.293 98 c CA 0.451 56.780 56.329 0.001 0.000 2.101 98 c CB 1.168 43.690 42.510 0.019 0.000 2.639 98 c HN 0.625 nan 8.230 nan 0.000 0.592 99 E N 0.754 120.933 120.200 -0.034 0.000 2.072 99 E HA -0.145 4.205 4.350 0.001 0.000 0.190 99 E C 1.472 178.018 176.600 -0.089 0.000 0.982 99 E CA 1.412 57.776 56.400 -0.060 0.000 0.803 99 E CB 0.218 29.871 29.700 -0.079 0.000 0.755 99 E HN 0.796 nan 8.360 nan 0.000 0.453 100 Q N -1.445 118.283 119.800 -0.120 0.000 2.341 100 Q HA 0.138 4.479 4.340 0.001 0.000 0.173 100 Q C -0.174 175.859 176.000 0.056 0.000 0.659 100 Q CA -0.159 55.530 55.803 -0.189 0.000 0.776 100 Q CB 0.494 28.909 28.738 -0.539 0.000 1.108 100 Q HN 0.090 nan 8.270 nan 0.000 0.538 101 Y N -0.125 120.160 120.300 -0.026 0.000 2.496 101 Y HA 0.521 5.072 4.550 0.001 0.000 0.331 101 Y C -0.144 175.745 175.900 -0.019 0.000 1.140 101 Y CA -2.299 55.792 58.100 -0.015 0.000 1.166 101 Y CB 1.395 39.856 38.460 0.002 0.000 1.249 101 Y HN 0.276 nan 8.280 nan 0.000 0.479 102 c N 0.802 119.486 118.600 0.140 0.000 2.797 102 c HA 0.901 5.471 4.570 0.001 0.000 0.306 102 c C -0.860 173.222 174.090 -0.013 0.000 1.207 102 c CA -0.202 56.154 56.329 0.044 0.000 1.507 102 c CB 0.945 43.466 42.510 0.018 0.000 2.028 102 c HN 0.820 nan 8.230 nan 0.000 0.475 103 S N 3.264 118.920 115.700 -0.073 0.000 2.547 103 S HA 0.551 5.022 4.470 0.001 0.000 0.281 103 S C -1.708 172.673 174.600 -0.365 0.000 1.118 103 S CA -0.502 57.579 58.200 -0.199 0.000 0.947 103 S CB 1.465 64.548 63.200 -0.195 0.000 1.053 103 S HN 0.821 nan 8.310 nan 0.000 0.482 104 D N 1.780 121.968 120.400 -0.354 0.000 2.185 104 D HA 0.408 5.048 4.640 0.001 0.000 0.247 104 D C -0.654 175.392 176.300 -0.422 0.000 1.027 104 D CA -0.292 53.532 54.000 -0.294 0.000 0.861 104 D CB 0.991 41.715 40.800 -0.126 0.000 1.202 104 D HN 0.474 nan 8.370 nan 0.000 0.453 105 H N -0.180 118.892 119.070 0.003 0.000 2.679 105 H HA 0.268 4.824 4.556 0.001 0.000 0.367 105 H C 0.063 175.391 175.328 0.001 0.000 1.162 105 H CA -0.483 55.566 56.048 0.002 0.000 1.181 105 H CB 1.692 31.456 29.762 0.004 0.000 1.693 105 H HN 0.245 nan 8.280 nan 0.000 0.538 106 T N -1.117 113.518 114.554 0.136 0.000 2.902 106 T HA 0.208 4.559 4.350 0.001 0.000 0.301 106 T C 1.485 176.221 174.700 0.060 0.000 1.012 106 T CA 0.151 62.291 62.100 0.068 0.000 1.151 106 T CB 0.353 69.251 68.868 0.049 0.000 0.946 106 T HN 0.843 nan 8.240 nan 0.000 0.542 107 G N 2.033 110.857 108.800 0.041 0.000 2.249 107 G HA2 -0.294 3.666 3.960 0.001 0.000 0.273 107 G HA3 -0.294 3.666 3.960 0.001 0.000 0.273 107 G C 0.333 175.255 174.900 0.037 0.000 0.995 107 G CA 0.897 46.015 45.100 0.031 0.000 0.671 107 G HN 1.250 nan 8.290 nan 0.000 0.539 108 T N -1.189 113.403 114.554 0.063 0.000 2.907 108 T HA 0.544 4.894 4.350 0.001 0.000 0.292 108 T C 0.320 175.080 174.700 0.100 0.000 1.043 108 T CA 0.059 62.197 62.100 0.064 0.000 1.003 108 T CB 1.307 70.197 68.868 0.036 0.000 1.084 108 T HN 0.529 nan 8.240 nan 0.000 0.483 109 K N 1.894 122.342 120.400 0.081 0.000 2.508 109 K HA 0.048 4.369 4.320 0.001 0.000 0.273 109 K C 0.297 176.984 176.600 0.145 0.000 0.964 109 K CA -0.157 56.179 56.287 0.081 0.000 0.948 109 K CB 0.383 32.917 32.500 0.057 0.000 0.917 109 K HN 0.661 nan 8.250 nan 0.000 0.512 110 R N 0.925 121.467 120.500 0.071 0.000 2.582 110 R HA 0.215 4.556 4.340 0.001 0.000 0.271 110 R C -0.926 175.417 176.300 0.071 0.000 1.078 110 R CA -0.395 55.710 56.100 0.009 0.000 1.127 110 R CB 1.031 31.304 30.300 -0.045 0.000 1.038 110 R HN 0.568 nan 8.270 nan 0.000 0.500 111 S N 0.768 116.507 115.700 0.065 0.000 2.503 111 S HA 0.557 5.027 4.470 0.001 0.000 0.301 111 S C -0.276 174.362 174.600 0.065 0.000 1.087 111 S CA -1.030 57.241 58.200 0.118 0.000 1.042 111 S CB 0.968 64.318 63.200 0.250 0.000 1.043 111 S HN 0.660 nan 8.310 nan 0.000 0.489 112 c N 2.508 121.142 118.600 0.057 0.000 2.382 112 c HA 0.757 5.327 4.570 0.001 0.000 0.363 112 c C 0.911 175.034 174.090 0.056 0.000 1.213 112 c CA -0.684 55.674 56.329 0.047 0.000 2.363 112 c CB 0.378 42.902 42.510 0.024 0.000 2.397 112 c HN 0.938 nan 8.230 nan 0.000 0.573 113 R N 0.038 120.573 120.500 0.059 0.000 2.846 113 R HA 0.745 5.085 4.340 0.001 0.000 0.263 113 R C -1.473 174.780 176.300 -0.078 0.000 1.080 113 R CA -0.499 55.628 56.100 0.046 0.000 0.961 113 R CB 1.316 31.702 30.300 0.144 0.000 1.231 113 R HN 0.695 nan 8.270 nan 0.000 0.465 114 c N -0.551 117.983 118.600 -0.110 0.000 3.044 114 c HA 0.454 5.024 4.570 0.001 0.000 0.315 114 c C -0.309 173.624 174.090 -0.261 0.000 1.320 114 c CA -0.734 55.454 56.329 -0.235 0.000 1.582 114 c CB 1.404 43.870 42.510 -0.073 0.000 2.039 114 c HN 0.798 nan 8.230 nan 0.000 0.466 115 H N 0.377 119.221 119.070 -0.376 0.000 2.505 115 H HA 0.291 4.848 4.556 0.001 0.000 0.355 115 H C 0.163 175.556 175.328 0.108 0.000 1.179 115 H CA 0.036 55.991 56.048 -0.155 0.000 1.343 115 H CB 0.673 30.318 29.762 -0.195 0.000 1.501 115 H HN 0.713 nan 8.280 nan 0.000 0.569 116 E N 1.697 121.628 120.200 -0.448 0.000 2.585 116 E HA 0.052 4.402 4.350 0.001 0.000 0.252 116 E C 0.416 177.071 176.600 0.091 0.000 0.981 116 E CA 1.202 57.517 56.400 -0.142 0.000 0.943 116 E CB -0.386 29.194 29.700 -0.201 0.000 0.923 116 E HN 0.964 nan 8.360 nan 0.000 0.486 117 G N 3.328 112.164 108.800 0.059 0.000 2.211 117 G HA2 -0.231 3.730 3.960 0.001 0.000 0.201 117 G HA3 -0.231 3.730 3.960 0.001 0.000 0.201 117 G C -0.725 174.081 174.900 -0.157 0.000 0.997 117 G CA -0.018 45.056 45.100 -0.043 0.000 0.652 117 G HN 0.503 nan 8.290 nan 0.000 0.500 118 Y N 0.826 121.119 120.300 -0.011 0.000 2.633 118 Y HA 0.724 5.274 4.550 0.000 0.000 0.339 118 Y C 0.442 176.324 175.900 -0.030 0.000 1.045 118 Y CA -0.541 57.546 58.100 -0.021 0.000 1.098 118 Y CB 2.192 40.637 38.460 -0.026 0.000 1.296 118 Y HN 0.456 nan 8.280 nan 0.000 0.494 119 S N 0.926 116.707 115.700 0.134 0.000 2.536 119 S HA 0.620 5.090 4.470 0.001 0.000 0.287 119 S C -1.386 173.245 174.600 0.051 0.000 1.101 119 S CA -0.832 57.406 58.200 0.062 0.000 0.950 119 S CB 1.754 64.974 63.200 0.033 0.000 1.056 119 S HN 0.614 nan 8.310 nan 0.000 0.481 120 L N 2.839 124.078 121.223 0.028 0.000 2.426 120 L HA 0.462 4.802 4.340 0.001 0.000 0.271 120 L C -0.508 176.372 176.870 0.016 0.000 1.169 120 L CA -0.049 54.800 54.840 0.014 0.000 0.836 120 L CB 0.086 42.151 42.059 0.011 0.000 1.112 120 L HN 0.778 nan 8.230 nan 0.000 0.465 121 L N 3.964 125.195 121.223 0.013 0.000 2.440 121 L HA 0.452 4.792 4.340 0.001 0.000 0.262 121 L C 1.707 178.582 176.870 0.009 0.000 1.072 121 L CA -0.278 54.569 54.840 0.012 0.000 0.798 121 L CB 0.633 42.699 42.059 0.011 0.000 1.307 121 L HN 0.832 nan 8.230 nan 0.000 0.475 122 A N 0.728 123.552 122.820 0.007 0.000 1.940 122 A HA -0.284 4.037 4.320 0.001 0.000 0.221 122 A C 1.566 179.153 177.584 0.006 0.000 1.190 122 A CA 2.430 54.471 52.037 0.006 0.000 0.647 122 A CB -1.042 17.961 19.000 0.005 0.000 0.821 122 A HN 0.965 nan 8.150 nan 0.000 0.457 123 D N -2.084 118.319 120.400 0.005 0.000 2.371 123 D HA 0.262 4.902 4.640 0.001 0.000 0.221 123 D C 1.249 177.552 176.300 0.006 0.000 0.986 123 D CA 1.054 55.057 54.000 0.005 0.000 0.899 123 D CB -0.773 40.028 40.800 0.002 0.000 0.902 123 D HN 0.965 nan 8.370 nan 0.000 0.530 124 G N -0.470 108.334 108.800 0.008 0.000 2.155 124 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 124 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 124 G C 0.913 175.819 174.900 0.009 0.000 0.983 124 G CA 1.124 46.231 45.100 0.011 0.000 0.676 124 G HN 0.889 nan 8.290 nan 0.000 0.528 125 V N -4.267 115.648 119.914 0.002 0.000 3.141 125 V HA 0.493 4.614 4.120 0.001 0.000 0.225 125 V C 1.240 177.324 176.094 -0.017 0.000 1.352 125 V CA 1.173 63.471 62.300 -0.004 0.000 1.316 125 V CB 0.031 31.852 31.823 -0.004 0.000 1.126 125 V HN 0.552 nan 8.190 nan 0.000 0.493 126 S N 0.978 116.670 115.700 -0.014 0.000 2.565 126 S HA 0.554 5.025 4.470 0.001 0.000 0.276 126 S C -0.163 174.427 174.600 -0.017 0.000 1.326 126 S CA -0.198 57.990 58.200 -0.020 0.000 1.045 126 S CB 1.049 64.245 63.200 -0.007 0.000 0.918 126 S HN 0.659 nan 8.310 nan 0.000 0.505 127 c N 1.547 120.129 118.600 -0.029 0.000 2.529 127 c HA 0.895 5.465 4.570 0.001 0.000 0.329 127 c C 0.733 174.882 174.090 0.098 0.000 1.194 127 c CA -0.590 55.742 56.329 0.007 0.000 1.779 127 c CB 1.671 44.129 42.510 -0.087 0.000 2.322 127 c HN 0.892 nan 8.230 nan 0.000 0.500 128 T N 1.742 116.403 114.554 0.178 0.000 2.906 128 T HA 0.712 5.062 4.350 0.001 0.000 0.295 128 T C -3.013 171.808 174.700 0.202 0.000 1.075 128 T CA -1.194 61.017 62.100 0.184 0.000 1.005 128 T CB 1.861 70.772 68.868 0.071 0.000 1.136 128 T HN 0.479 nan 8.240 nan 0.000 0.498 129 P HA 0.350 nan 4.420 nan 0.000 0.290 129 P C 0.228 177.407 177.300 -0.201 0.000 1.275 129 P CA -0.381 62.476 63.100 -0.405 0.000 0.841 129 P CB 0.994 32.337 31.700 -0.594 0.000 1.042 130 T N -2.434 111.998 114.554 -0.204 0.000 3.001 130 T HA 0.226 4.577 4.350 0.001 0.000 0.251 130 T C 0.840 175.461 174.700 -0.131 0.000 1.040 130 T CA 0.049 62.079 62.100 -0.118 0.000 0.985 130 T CB -0.544 68.280 68.868 -0.074 0.000 1.011 130 T HN 0.260 nan 8.240 nan 0.000 0.509 131 V N -0.802 119.003 119.914 -0.181 0.000 3.406 131 V HA 0.581 4.702 4.120 0.001 0.000 0.305 131 V C 1.106 177.078 176.094 -0.203 0.000 1.136 131 V CA -0.865 61.340 62.300 -0.157 0.000 1.011 131 V CB 1.364 33.108 31.823 -0.132 0.000 1.221 131 V HN 0.072 nan 8.190 nan 0.000 0.454 132 E N -0.891 119.175 120.200 -0.224 0.000 2.075 132 E HA 0.100 4.451 4.350 0.001 0.000 0.190 132 E C -0.430 175.794 176.600 -0.627 0.000 0.969 132 E CA 1.071 57.208 56.400 -0.438 0.000 0.815 132 E CB 0.149 29.530 29.700 -0.531 0.000 0.776 132 E HN 0.741 nan 8.360 nan 0.000 0.457 133 Y N 1.380 121.646 120.300 -0.056 0.000 2.837 133 Y HA 0.255 4.805 4.550 0.000 0.000 0.356 133 Y C -2.192 173.674 175.900 -0.058 0.000 1.035 133 Y CA -2.961 55.114 58.100 -0.043 0.000 1.165 133 Y CB 0.608 39.055 38.460 -0.021 0.000 1.147 133 Y HN 0.008 nan 8.280 nan 0.000 0.628 134 P HA 0.130 nan 4.420 nan 0.000 0.275 134 P C 0.289 177.626 177.300 0.062 0.000 1.227 134 P CA -0.310 62.718 63.100 -0.119 0.000 0.781 134 P CB 1.045 32.442 31.700 -0.506 0.000 0.906 135 C N 0.384 119.766 119.300 0.138 0.000 2.746 135 C HA 0.439 4.900 4.460 0.001 0.000 0.403 135 C C 1.740 176.830 174.990 0.167 0.000 1.270 135 C CA 0.478 59.587 59.018 0.152 0.000 1.978 135 C CB -1.464 26.364 27.740 0.147 0.000 2.724 135 C HN 1.000 nan 8.230 nan 0.000 0.678 136 G N 1.439 110.294 108.800 0.092 0.000 2.269 136 G HA2 -0.198 3.762 3.960 0.001 0.000 0.277 136 G HA3 -0.198 3.762 3.960 0.001 0.000 0.277 136 G C -0.092 174.862 174.900 0.090 0.000 1.008 136 G CA 0.776 45.916 45.100 0.067 0.000 0.774 136 G HN 0.936 nan 8.290 nan 0.000 0.511 137 K N -0.440 120.025 120.400 0.108 0.000 2.318 137 K HA 0.617 4.938 4.320 0.001 0.000 0.249 137 K C -0.011 176.639 176.600 0.083 0.000 0.942 137 K CA -0.919 55.429 56.287 0.101 0.000 0.808 137 K CB 1.876 34.446 32.500 0.116 0.000 1.189 137 K HN 0.143 nan 8.250 nan 0.000 0.428 138 I N 4.789 125.399 120.570 0.066 0.000 2.337 138 I HA 0.148 4.319 4.170 0.001 0.000 0.285 138 I C -1.562 174.593 176.117 0.064 0.000 1.041 138 I CA -2.241 59.093 61.300 0.056 0.000 1.199 138 I CB 1.516 39.537 38.000 0.036 0.000 1.370 138 I HN 0.236 nan 8.210 nan 0.000 0.470 139 P HA -0.215 nan 4.420 nan 0.000 0.217 139 P C 1.615 178.957 177.300 0.071 0.000 1.151 139 P CA 1.583 64.751 63.100 0.113 0.000 0.849 139 P CB 0.031 31.851 31.700 0.200 0.000 0.787 140 I N -5.020 115.582 120.570 0.053 0.000 3.176 140 I HA -0.016 4.154 4.170 0.001 0.000 0.275 140 I C 1.099 177.232 176.117 0.028 0.000 1.298 140 I CA 1.241 62.562 61.300 0.035 0.000 1.445 140 I CB -0.649 37.366 38.000 0.025 0.000 1.075 140 I HN -0.144 nan 8.210 nan 0.000 0.482 141 L N 1.501 122.742 121.223 0.030 0.000 3.141 141 L HA 0.463 4.804 4.340 0.001 0.000 0.267 141 L C -0.052 176.833 176.870 0.025 0.000 1.281 141 L CA -0.062 54.792 54.840 0.023 0.000 1.037 141 L CB -0.060 42.012 42.059 0.021 0.000 1.407 141 L HN 0.212 nan 8.230 nan 0.000 0.566 142 E N 0.000 120.216 120.200 0.027 0.000 2.725 142 E HA 0.000 4.351 4.350 0.001 0.000 0.291 142 E CA 0.000 56.414 56.400 0.023 0.000 0.976 142 E CB 0.000 29.718 29.700 0.029 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440