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 3p5t_1_M DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPSN K 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.079 176.117 -0.063 0.000 1.063 81 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 81 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 82 A N 6.937 129.702 122.820 -0.092 0.000 2.303 82 A HA 0.985 5.305 4.320 -0.001 0.000 0.317 82 A C -0.864 176.598 177.584 -0.204 0.000 1.149 82 A CA -0.277 51.666 52.037 -0.156 0.000 0.822 82 A CB 1.053 19.934 19.000 -0.198 0.000 1.131 82 A HN 0.634 nan 8.150 nan 0.000 0.493 83 L N 0.918 122.003 121.223 -0.230 0.000 2.388 83 L HA 0.479 4.818 4.340 -0.001 0.000 0.264 83 L C -1.489 175.236 176.870 -0.242 0.000 0.998 83 L CA -0.595 54.127 54.840 -0.197 0.000 0.817 83 L CB 2.092 44.106 42.059 -0.075 0.000 1.338 83 L HN 0.708 nan 8.230 nan 0.000 0.414 84 Y N 2.612 122.932 120.300 0.033 0.000 2.330 84 Y HA 0.583 5.133 4.550 -0.001 0.000 0.336 84 Y C -0.114 175.809 175.900 0.039 0.000 1.036 84 Y CA -0.552 57.583 58.100 0.059 0.000 1.125 84 Y CB 1.431 39.909 38.460 0.031 0.000 1.194 84 Y HN 0.249 nan 8.280 nan 0.000 0.469 85 I N 3.267 123.975 120.570 0.230 0.000 2.410 85 I HA 0.622 4.791 4.170 -0.001 0.000 0.286 85 I C 0.351 176.573 176.117 0.175 0.000 1.009 85 I CA -0.292 61.089 61.300 0.134 0.000 1.111 85 I CB 1.479 39.513 38.000 0.057 0.000 1.262 85 I HN 0.752 nan 8.210 nan 0.000 0.443 86 G N 2.871 111.755 108.800 0.140 0.000 3.211 86 G HA2 0.343 4.302 3.960 -0.001 0.000 0.262 86 G HA3 0.343 4.302 3.960 -0.001 0.000 0.262 86 G C -0.030 174.932 174.900 0.104 0.000 1.352 86 G CA -0.589 44.616 45.100 0.175 0.000 1.004 86 G HN 0.595 nan 8.290 nan 0.000 0.559 87 N N -1.928 116.830 118.700 0.098 0.000 2.776 87 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 87 N C -0.362 175.166 175.510 0.030 0.000 1.111 87 N CA 0.561 53.642 53.050 0.051 0.000 0.711 87 N CB -1.583 36.917 38.487 0.022 0.000 1.065 87 N HN 0.475 nan 8.380 nan 0.000 0.556 88 L N 0.578 121.837 121.223 0.059 0.000 2.334 88 L HA 0.394 4.734 4.340 -0.001 0.000 0.277 88 L C 1.395 178.173 176.870 -0.152 0.000 1.075 88 L CA -0.550 54.286 54.840 -0.006 0.000 0.804 88 L CB 1.137 43.261 42.059 0.108 0.000 1.174 88 L HN 0.269 nan 8.230 nan 0.000 0.438 89 T N -1.673 112.622 114.554 -0.432 0.000 2.906 89 T HA -0.071 4.278 4.350 -0.001 0.000 0.320 89 T C 1.231 175.492 174.700 -0.731 0.000 1.088 89 T CA -0.407 61.119 62.100 -0.956 0.000 1.120 89 T CB 0.504 68.069 68.868 -2.173 0.000 1.000 89 T HN 0.794 nan 8.240 nan 0.000 0.550 90 W N 1.496 122.509 121.300 -0.478 0.000 2.721 90 W HA 0.053 4.713 4.660 -0.001 0.000 0.245 90 W C 0.574 177.039 176.519 -0.089 0.000 1.276 90 W CA -0.258 56.986 57.345 -0.168 0.000 1.342 90 W CB -1.093 28.365 29.460 -0.004 0.000 1.135 90 W HN 0.932 nan 8.180 nan 0.000 0.654 91 W N 1.430 122.473 121.300 -0.427 0.000 3.123 91 W HA 0.464 5.123 4.660 -0.000 0.000 0.383 91 W C -0.317 176.002 176.519 -0.335 0.000 1.102 91 W CA -0.933 56.171 57.345 -0.401 0.000 1.865 91 W CB -0.986 28.067 29.460 -0.679 0.000 1.111 91 W HN -0.421 nan 8.180 nan 0.000 0.621 92 T N 2.737 117.075 114.554 -0.361 0.000 2.752 92 T HA 0.219 4.569 4.350 -0.001 0.000 0.295 92 T C 0.808 175.493 174.700 -0.025 0.000 0.923 92 T CA 0.361 62.415 62.100 -0.076 0.000 1.112 92 T CB 0.658 69.545 68.868 0.031 0.000 0.884 92 T HN 0.227 nan 8.240 nan 0.000 0.525 93 T N 0.183 114.776 114.554 0.065 0.000 2.847 93 T HA 0.227 4.576 4.350 -0.001 0.000 0.279 93 T C 1.351 176.181 174.700 0.218 0.000 0.984 93 T CA -0.802 61.309 62.100 0.018 0.000 0.988 93 T CB 0.925 69.819 68.868 0.044 0.000 1.040 93 T HN 0.521 nan 8.240 nan 0.000 0.528 94 D N 0.530 121.080 120.400 0.251 0.000 2.123 94 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 94 D C 1.523 177.900 176.300 0.128 0.000 0.992 94 D CA 1.506 55.684 54.000 0.298 0.000 0.833 94 D CB -0.517 40.430 40.800 0.246 0.000 0.954 94 D HN 0.833 nan 8.370 nan 0.000 0.455 95 E N 0.320 120.569 120.200 0.081 0.000 2.077 95 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 95 E C 1.690 178.310 176.600 0.034 0.000 0.989 95 E CA 1.167 57.586 56.400 0.032 0.000 0.800 95 E CB 0.001 29.719 29.700 0.030 0.000 0.746 95 E HN 0.289 nan 8.360 nan 0.000 0.452 96 D N 0.734 121.185 120.400 0.084 0.000 2.123 96 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 96 D C 2.021 178.356 176.300 0.058 0.000 0.992 96 D CA 0.828 54.880 54.000 0.087 0.000 0.833 96 D CB -0.178 40.727 40.800 0.175 0.000 0.954 96 D HN 0.158 nan 8.370 nan 0.000 0.455 97 L N 0.638 121.915 121.223 0.090 0.000 2.027 97 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 97 L C 2.686 179.546 176.870 -0.017 0.000 1.074 97 L CA 1.653 56.525 54.840 0.052 0.000 0.745 97 L CB -0.720 41.380 42.059 0.068 0.000 0.898 97 L HN 0.191 nan 8.230 nan 0.000 0.433 98 T N -3.706 110.807 114.554 -0.069 0.000 2.867 98 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 98 T C 1.601 176.126 174.700 -0.291 0.000 1.057 98 T CA 1.093 63.058 62.100 -0.226 0.000 1.136 98 T CB -0.211 68.459 68.868 -0.329 0.000 0.874 98 T HN 0.307 nan 8.240 nan 0.000 0.466 99 E N 1.249 121.357 120.200 -0.153 0.000 2.038 99 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 99 E C 2.624 179.224 176.600 -0.000 0.000 1.000 99 E CA 1.166 57.524 56.400 -0.070 0.000 0.803 99 E CB -0.390 29.293 29.700 -0.028 0.000 0.750 99 E HN 0.679 nan 8.360 nan 0.000 0.448 100 A N 0.635 123.453 122.820 -0.004 0.000 1.845 100 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 100 A C 2.477 180.086 177.584 0.042 0.000 1.195 100 A CA 1.553 53.599 52.037 0.014 0.000 0.616 100 A CB -0.908 18.095 19.000 0.005 0.000 0.832 100 A HN 0.162 nan 8.150 nan 0.000 0.443 101 V N -0.034 119.908 119.914 0.046 0.000 2.380 101 V HA -0.356 3.764 4.120 -0.001 0.000 0.251 101 V C 2.339 178.535 176.094 0.170 0.000 1.063 101 V CA 2.427 64.778 62.300 0.087 0.000 1.055 101 V CB -1.226 30.648 31.823 0.084 0.000 0.657 101 V HN 0.702 nan 8.190 nan 0.000 0.455 102 H N 0.288 119.360 119.070 0.005 0.000 2.307 102 H HA -0.091 4.465 4.556 -0.001 0.000 0.303 102 H C 2.349 177.678 175.328 0.002 0.000 1.073 102 H CA 1.354 57.405 56.048 0.004 0.000 1.338 102 H CB -0.048 29.718 29.762 0.007 0.000 1.389 102 H HN 0.596 nan 8.280 nan 0.000 0.503 103 S N 0.782 116.562 115.700 0.134 0.000 2.723 103 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 103 S C 1.293 175.918 174.600 0.041 0.000 0.967 103 S CA 0.403 58.643 58.200 0.066 0.000 0.958 103 S CB -0.476 62.751 63.200 0.046 0.000 0.778 103 S HN 0.310 nan 8.310 nan 0.000 0.537 104 L N 0.133 121.383 121.223 0.046 0.000 2.906 104 L HA 0.398 4.737 4.340 -0.001 0.000 0.255 104 L C 1.492 178.370 176.870 0.013 0.000 1.166 104 L CA 0.180 55.036 54.840 0.026 0.000 0.977 104 L CB 0.050 42.126 42.059 0.028 0.000 1.313 104 L HN 0.530 nan 8.230 nan 0.000 0.549 105 G N 0.910 109.712 108.800 0.004 0.000 2.137 105 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.237 105 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.237 105 G C -0.032 174.847 174.900 -0.034 0.000 1.002 105 G CA 0.067 45.154 45.100 -0.022 0.000 0.702 105 G HN 0.102 nan 8.290 nan 0.000 0.515 106 V N 0.945 120.847 119.914 -0.020 0.000 2.394 106 V HA 0.529 4.649 4.120 -0.001 0.000 0.282 106 V C 0.286 176.320 176.094 -0.101 0.000 1.031 106 V CA -0.645 61.643 62.300 -0.021 0.000 0.881 106 V CB 1.682 33.526 31.823 0.035 0.000 0.982 106 V HN 0.316 nan 8.190 nan 0.000 0.451 107 N N 2.911 121.530 118.700 -0.135 0.000 2.305 107 N HA 0.113 4.852 4.740 -0.001 0.000 0.248 107 N C -0.226 175.239 175.510 -0.076 0.000 1.290 107 N CA -0.100 52.805 53.050 -0.242 0.000 0.873 107 N CB 0.910 39.237 38.487 -0.266 0.000 1.261 107 N HN 0.865 nan 8.380 nan 0.000 0.504 108 D N 0.387 120.778 120.400 -0.016 0.000 2.980 108 D HA 0.161 4.800 4.640 -0.001 0.000 0.333 108 D C 0.123 176.440 176.300 0.029 0.000 1.356 108 D CA -0.334 53.670 54.000 0.006 0.000 0.847 108 D CB -0.139 40.657 40.800 -0.008 0.000 1.122 108 D HN 0.111 nan 8.370 nan 0.000 0.475 109 I N 0.869 121.480 120.570 0.070 0.000 2.533 109 I HA 0.035 4.204 4.170 -0.001 0.000 0.284 109 I C 1.438 177.576 176.117 0.036 0.000 1.109 109 I CA -0.262 61.073 61.300 0.058 0.000 1.412 109 I CB 1.251 39.305 38.000 0.091 0.000 1.396 109 I HN -0.019 nan 8.210 nan 0.000 0.543 110 L N 5.067 126.297 121.223 0.011 0.000 2.286 110 L HA 0.222 4.561 4.340 -0.001 0.000 0.203 110 L C 1.056 177.923 176.870 -0.004 0.000 1.068 110 L CA 0.516 55.358 54.840 0.003 0.000 0.811 110 L CB -0.125 41.929 42.059 -0.007 0.000 0.989 110 L HN 0.789 nan 8.230 nan 0.000 0.467 111 E N 0.453 120.643 120.200 -0.017 0.000 2.366 111 E HA 0.693 5.042 4.350 -0.001 0.000 0.278 111 E C -1.194 175.379 176.600 -0.045 0.000 0.923 111 E CA -0.519 55.865 56.400 -0.026 0.000 0.761 111 E CB 1.912 31.592 29.700 -0.033 0.000 1.231 111 E HN 0.141 nan 8.360 nan 0.000 0.443 112 I N 2.171 122.713 120.570 -0.047 0.000 2.503 112 I HA 0.367 4.537 4.170 -0.001 0.000 0.282 112 I C -0.577 175.492 176.117 -0.080 0.000 1.059 112 I CA -0.812 60.434 61.300 -0.090 0.000 1.081 112 I CB 1.884 39.848 38.000 -0.059 0.000 1.210 112 I HN 0.660 nan 8.210 nan 0.000 0.450 113 K N 5.788 126.098 120.400 -0.151 0.000 2.397 113 K HA 0.641 4.960 4.320 -0.001 0.000 0.253 113 K C -1.369 175.074 176.600 -0.262 0.000 0.932 113 K CA -0.538 55.666 56.287 -0.138 0.000 0.795 113 K CB 1.856 34.260 32.500 -0.160 0.000 1.159 113 K HN 0.122 nan 8.250 nan 0.000 0.424 114 F N 1.946 121.785 119.950 -0.185 0.000 2.378 114 F HA 0.375 4.902 4.527 -0.000 0.000 0.319 114 F C 0.063 175.649 175.800 -0.357 0.000 1.155 114 F CA -0.482 57.419 58.000 -0.166 0.000 1.157 114 F CB 0.700 39.649 39.000 -0.085 0.000 1.252 114 F HN 0.390 nan 8.300 nan 0.000 0.550 115 F N 0.989 120.873 119.950 -0.111 0.000 2.410 115 F HA 0.389 4.915 4.527 -0.002 0.000 0.349 115 F C -0.160 175.515 175.800 -0.208 0.000 1.117 115 F CA -0.446 57.403 58.000 -0.253 0.000 1.104 115 F CB 0.933 39.554 39.000 -0.631 0.000 1.122 115 F HN 0.363 nan 8.300 nan 0.000 0.483 116 E N 1.765 121.984 120.200 0.032 0.000 2.317 116 E HA 0.292 4.642 4.350 -0.001 0.000 0.270 116 E C -1.219 175.392 176.600 0.017 0.000 0.885 116 E CA -1.353 55.050 56.400 0.005 0.000 0.760 116 E CB 1.544 31.238 29.700 -0.011 0.000 1.227 116 E HN 0.372 nan 8.360 nan 0.000 0.434 117 N N 2.071 120.771 118.700 -0.001 0.000 2.468 117 N HA 0.025 4.765 4.740 -0.001 0.000 0.265 117 N C 0.774 176.281 175.510 -0.004 0.000 1.199 117 N CA 0.129 53.180 53.050 0.001 0.000 0.928 117 N CB 0.789 39.264 38.487 -0.020 0.000 1.059 117 N HN 0.415 nan 8.380 nan 0.000 0.467 118 R N 2.009 122.513 120.500 0.007 0.000 2.081 118 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 118 R C 1.486 177.780 176.300 -0.009 0.000 1.131 118 R CA 1.388 57.489 56.100 0.002 0.000 0.960 118 R CB -0.294 30.012 30.300 0.010 0.000 0.856 118 R HN 0.661 nan 8.270 nan 0.000 0.436 119 A N 0.197 123.010 122.820 -0.012 0.000 2.015 119 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 119 A C 1.671 179.236 177.584 -0.031 0.000 1.163 119 A CA 1.509 53.534 52.037 -0.019 0.000 0.646 119 A CB -0.325 18.664 19.000 -0.018 0.000 0.806 119 A HN 0.437 nan 8.150 nan 0.000 0.448 120 N N -3.028 115.648 118.700 -0.039 0.000 2.564 120 N HA 0.253 4.992 4.740 -0.001 0.000 0.202 120 N C 1.129 176.601 175.510 -0.062 0.000 1.052 120 N CA 0.618 53.632 53.050 -0.060 0.000 0.872 120 N CB 0.564 39.004 38.487 -0.078 0.000 1.303 120 N HN 0.479 nan 8.380 nan 0.000 0.440 121 G N 1.317 110.087 108.800 -0.050 0.000 2.205 121 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.261 121 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.261 121 G C 0.030 174.893 174.900 -0.062 0.000 0.980 121 G CA 0.171 45.241 45.100 -0.049 0.000 0.632 121 G HN 0.432 nan 8.290 nan 0.000 0.533 122 Q N 1.243 120.991 119.800 -0.087 0.000 2.332 122 Q HA 0.463 4.802 4.340 -0.001 0.000 0.263 122 Q C 0.808 176.781 176.000 -0.046 0.000 0.979 122 Q CA 0.457 56.195 55.803 -0.110 0.000 0.885 122 Q CB 0.615 29.226 28.738 -0.212 0.000 1.218 122 Q HN 0.563 nan 8.270 nan 0.000 0.405 123 S N 3.421 119.123 115.700 0.002 0.000 2.549 123 S HA 0.086 4.556 4.470 -0.001 0.000 0.279 123 S C 0.449 175.082 174.600 0.053 0.000 1.321 123 S CA -0.230 57.985 58.200 0.025 0.000 1.054 123 S CB 0.661 63.859 63.200 -0.005 0.000 0.899 123 S HN 0.689 nan 8.310 nan 0.000 0.497 124 K N 3.131 123.518 120.400 -0.022 0.000 2.551 124 K HA 0.140 4.459 4.320 -0.001 0.000 0.192 124 K C 1.355 178.014 176.600 0.099 0.000 1.027 124 K CA 0.487 56.770 56.287 -0.007 0.000 1.059 124 K CB -0.411 32.007 32.500 -0.136 0.000 0.831 124 K HN 1.043 nan 8.250 nan 0.000 0.508 125 G N 1.852 110.725 108.800 0.121 0.000 2.159 125 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.256 125 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.256 125 G C -0.094 174.998 174.900 0.320 0.000 0.977 125 G CA 0.455 45.678 45.100 0.205 0.000 0.652 125 G HN 0.398 nan 8.290 nan 0.000 0.531 126 F N -1.493 118.586 119.950 0.214 0.000 2.613 126 F HA 0.924 5.450 4.527 -0.001 0.000 0.310 126 F C -0.254 175.708 175.800 0.271 0.000 1.085 126 F CA -1.532 56.570 58.000 0.171 0.000 0.945 126 F CB 1.224 40.253 39.000 0.049 0.000 1.298 126 F HN 0.770 nan 8.300 nan 0.000 0.455 127 A N 2.166 125.149 122.820 0.272 0.000 2.515 127 A HA 0.790 5.109 4.320 -0.001 0.000 0.296 127 A C -2.181 175.560 177.584 0.261 0.000 1.094 127 A CA -0.901 51.141 52.037 0.009 0.000 0.718 127 A CB 1.802 20.282 19.000 -0.865 0.000 1.307 127 A HN 1.158 nan 8.150 nan 0.000 0.408 128 L N 1.604 122.933 121.223 0.177 0.000 2.272 128 L HA 0.717 5.056 4.340 -0.001 0.000 0.289 128 L C -1.246 175.582 176.870 -0.070 0.000 1.032 128 L CA -0.157 54.760 54.840 0.128 0.000 0.810 128 L CB 1.400 43.561 42.059 0.170 0.000 1.205 128 L HN 0.383 nan 8.230 nan 0.000 0.422 129 V N 5.301 125.161 119.914 -0.090 0.000 2.407 129 V HA 0.632 4.752 4.120 -0.001 0.000 0.291 129 V C 0.627 176.670 176.094 -0.084 0.000 1.018 129 V CA -0.389 61.858 62.300 -0.089 0.000 0.842 129 V CB 1.309 33.089 31.823 -0.072 0.000 0.996 129 V HN 0.917 nan 8.190 nan 0.000 0.426 130 G N 3.137 111.897 108.800 -0.067 0.000 2.395 130 G HA2 0.572 4.531 3.960 -0.001 0.000 0.283 130 G HA3 0.572 4.531 3.960 -0.001 0.000 0.283 130 G C -1.052 173.828 174.900 -0.034 0.000 1.178 130 G CA -0.319 44.747 45.100 -0.057 0.000 0.837 130 G HN 0.561 nan 8.290 nan 0.000 0.518 131 V N 1.144 121.039 119.914 -0.031 0.000 2.925 131 V HA 0.624 4.743 4.120 -0.001 0.000 0.311 131 V C 1.123 177.208 176.094 -0.015 0.000 1.104 131 V CA 0.263 62.553 62.300 -0.016 0.000 0.954 131 V CB 2.276 34.090 31.823 -0.015 0.000 1.022 131 V HN 0.889 nan 8.190 nan 0.000 0.427 132 G N 2.452 111.247 108.800 -0.009 0.000 2.494 132 G HA2 0.371 4.330 3.960 -0.001 0.000 0.216 132 G HA3 0.371 4.330 3.960 -0.001 0.000 0.216 132 G C 0.527 175.420 174.900 -0.011 0.000 1.140 132 G CA 0.934 46.029 45.100 -0.009 0.000 0.801 132 G HN 1.082 nan 8.290 nan 0.000 0.536 133 S N -0.197 115.496 115.700 -0.011 0.000 2.526 133 S HA 0.595 5.064 4.470 -0.001 0.000 0.293 133 S C 0.796 175.389 174.600 -0.011 0.000 1.092 133 S CA -0.549 57.644 58.200 -0.011 0.000 0.980 133 S CB 1.408 64.602 63.200 -0.011 0.000 1.048 133 S HN -0.061 nan 8.310 nan 0.000 0.483 134 E N 1.494 121.688 120.200 -0.010 0.000 2.160 134 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 134 E C 2.210 178.804 176.600 -0.009 0.000 0.991 134 E CA 1.437 57.831 56.400 -0.010 0.000 0.810 134 E CB -0.316 29.379 29.700 -0.008 0.000 0.742 134 E HN 0.816 nan 8.360 nan 0.000 0.466 135 A N 0.842 123.657 122.820 -0.008 0.000 1.933 135 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 135 A C 2.426 180.006 177.584 -0.007 0.000 1.175 135 A CA 1.758 53.791 52.037 -0.007 0.000 0.628 135 A CB -0.305 18.690 19.000 -0.008 0.000 0.814 135 A HN 0.212 nan 8.150 nan 0.000 0.444 136 S N -0.349 115.347 115.700 -0.007 0.000 2.428 136 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 136 S C 2.164 176.762 174.600 -0.003 0.000 1.014 136 S CA 1.132 59.329 58.200 -0.005 0.000 0.957 136 S CB -0.295 62.902 63.200 -0.005 0.000 0.784 136 S HN 0.698 nan 8.310 nan 0.000 0.499 137 S N 2.081 117.777 115.700 -0.007 0.000 2.368 137 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 137 S C 2.204 176.801 174.600 -0.005 0.000 1.030 137 S CA 1.794 59.989 58.200 -0.009 0.000 0.999 137 S CB -0.577 62.615 63.200 -0.014 0.000 0.844 137 S HN 0.608 nan 8.310 nan 0.000 0.459 138 K N 0.739 121.136 120.400 -0.004 0.000 2.097 138 K HA -0.006 4.313 4.320 -0.001 0.000 0.206 138 K C 2.386 178.986 176.600 -0.000 0.000 1.049 138 K CA 2.086 58.371 56.287 -0.002 0.000 0.933 138 K CB -1.883 30.615 32.500 -0.003 0.000 0.717 138 K HN 0.740 nan 8.250 nan 0.000 0.442 139 K N 1.007 121.407 120.400 0.000 0.000 2.097 139 K HA 0.168 4.487 4.320 -0.001 0.000 0.205 139 K C 2.342 178.945 176.600 0.006 0.000 1.050 139 K CA 1.387 57.675 56.287 0.003 0.000 0.938 139 K CB -0.672 31.830 32.500 0.003 0.000 0.718 139 K HN 0.445 nan 8.250 nan 0.000 0.442 140 L N -0.405 120.821 121.223 0.006 0.000 2.109 140 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 140 L C 2.998 179.873 176.870 0.008 0.000 1.086 140 L CA 1.226 56.071 54.840 0.009 0.000 0.760 140 L CB -0.414 41.649 42.059 0.008 0.000 0.910 140 L HN 0.366 nan 8.230 nan 0.000 0.437 141 M N -0.564 119.040 119.600 0.006 0.000 2.159 141 M HA -0.193 4.286 4.480 -0.001 0.000 0.263 141 M C 1.502 177.805 176.300 0.006 0.000 1.063 141 M CA 1.560 56.864 55.300 0.006 0.000 1.110 141 M CB -0.300 32.302 32.600 0.004 0.000 1.374 141 M HN 0.224 nan 8.290 nan 0.000 0.411 142 D N -0.320 120.083 120.400 0.004 0.000 2.277 142 D HA 0.073 4.712 4.640 -0.001 0.000 0.209 142 D C 1.926 178.229 176.300 0.004 0.000 0.970 142 D CA 1.044 55.046 54.000 0.003 0.000 0.874 142 D CB 0.376 41.177 40.800 0.002 0.000 0.982 142 D HN 0.340 nan 8.370 nan 0.000 0.504 143 L N -0.192 121.034 121.223 0.006 0.000 2.500 143 L HA 0.092 4.432 4.340 -0.001 0.000 0.219 143 L C 2.033 178.907 176.870 0.007 0.000 1.057 143 L CA 0.021 54.865 54.840 0.006 0.000 0.854 143 L CB 0.185 42.248 42.059 0.007 0.000 1.078 143 L HN -0.064 nan 8.230 nan 0.000 0.480 144 L N 1.422 122.651 121.223 0.010 0.000 2.131 144 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 144 L C -0.688 176.187 176.870 0.009 0.000 1.092 144 L CA 1.940 56.786 54.840 0.011 0.000 0.759 144 L CB -1.096 40.971 42.059 0.014 0.000 0.903 144 L HN 0.074 nan 8.230 nan 0.000 0.435 145 P HA -0.100 nan 4.420 nan 0.000 0.230 145 P C 1.077 178.380 177.300 0.004 0.000 1.158 145 P CA 0.928 64.032 63.100 0.007 0.000 0.769 145 P CB 0.129 31.832 31.700 0.006 0.000 0.807 146 K N -1.175 119.227 120.400 0.004 0.000 2.305 146 K HA 0.065 4.385 4.320 -0.001 0.000 0.199 146 K C 0.703 177.303 176.600 0.000 0.000 1.047 146 K CA 0.430 56.718 56.287 0.002 0.000 0.976 146 K CB 0.115 32.616 32.500 0.002 0.000 0.765 146 K HN -0.075 nan 8.250 nan 0.000 0.474 147 R N 0.790 121.289 120.500 -0.001 0.000 2.460 147 R HA 0.326 4.666 4.340 -0.001 0.000 0.303 147 R C -0.468 175.826 176.300 -0.010 0.000 0.968 147 R CA -0.699 55.397 56.100 -0.006 0.000 0.889 147 R CB 1.019 31.315 30.300 -0.006 0.000 1.123 147 R HN 0.219 nan 8.270 nan 0.000 0.455 148 E N 1.439 121.630 120.200 -0.016 0.000 2.200 148 E HA 0.279 4.629 4.350 -0.001 0.000 0.283 148 E C -0.571 176.000 176.600 -0.048 0.000 1.015 148 E CA -0.274 56.114 56.400 -0.020 0.000 0.819 148 E CB 0.953 30.646 29.700 -0.011 0.000 1.081 148 E HN 0.324 nan 8.360 nan 0.000 0.397 149 L N 4.802 125.996 121.223 -0.048 0.000 2.276 149 L HA 0.239 4.578 4.340 -0.001 0.000 0.286 149 L C -0.209 176.630 176.870 -0.053 0.000 1.024 149 L CA -0.515 54.260 54.840 -0.109 0.000 0.826 149 L CB 0.525 42.560 42.059 -0.040 0.000 1.211 149 L HN 0.696 nan 8.230 nan 0.000 0.422 150 H N 2.606 121.684 119.070 0.014 0.000 2.756 150 H HA -0.176 4.380 4.556 -0.001 0.000 0.315 150 H C 1.246 176.596 175.328 0.036 0.000 1.210 150 H CA 0.808 56.891 56.048 0.059 0.000 1.150 150 H CB -1.118 28.665 29.762 0.034 0.000 1.463 150 H HN 1.073 nan 8.280 nan 0.000 0.427 151 G N 0.225 109.073 108.800 0.081 0.000 2.143 151 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 151 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 151 G C -0.010 174.910 174.900 0.033 0.000 0.991 151 G CA 0.640 45.776 45.100 0.060 0.000 0.689 151 G HN 0.607 nan 8.290 nan 0.000 0.522 152 Q N -0.798 119.010 119.800 0.014 0.000 2.315 152 Q HA 0.371 4.710 4.340 -0.001 0.000 0.273 152 Q C -0.849 175.150 176.000 -0.001 0.000 1.053 152 Q CA -0.811 54.993 55.803 0.001 0.000 0.817 152 Q CB 1.408 30.134 28.738 -0.021 0.000 1.326 152 Q HN 0.355 nan 8.270 nan 0.000 0.423 153 N N 2.867 121.568 118.700 0.002 0.000 2.411 153 N HA 0.254 4.994 4.740 -0.001 0.000 0.259 153 N C -2.567 172.948 175.510 0.008 0.000 1.103 153 N CA -1.227 51.825 53.050 0.003 0.000 0.954 153 N CB 0.648 39.138 38.487 0.004 0.000 1.085 153 N HN 0.132 nan 8.380 nan 0.000 0.485 154 P HA 0.010 nan 4.420 nan 0.000 0.269 154 P C -0.666 176.646 177.300 0.021 0.000 1.215 154 P CA -0.091 63.022 63.100 0.023 0.000 0.780 154 P CB 0.734 32.450 31.700 0.026 0.000 0.898 155 V N 3.099 123.030 119.914 0.027 0.000 2.459 155 V HA 0.289 4.409 4.120 -0.001 0.000 0.295 155 V C 0.084 176.197 176.094 0.033 0.000 1.029 155 V CA -0.539 61.772 62.300 0.019 0.000 0.874 155 V CB 2.011 33.836 31.823 0.003 0.000 0.985 155 V HN 0.189 nan 8.190 nan 0.000 0.438 156 V N 3.929 123.860 119.914 0.028 0.000 2.459 156 V HA 0.629 4.749 4.120 -0.001 0.000 0.295 156 V C -0.022 176.099 176.094 0.044 0.000 1.029 156 V CA -0.278 62.047 62.300 0.041 0.000 0.874 156 V CB 2.090 33.930 31.823 0.028 0.000 0.985 156 V HN 0.985 nan 8.190 nan 0.000 0.438 157 T N 6.212 120.814 114.554 0.081 0.000 2.965 157 T HA 0.389 4.738 4.350 -0.001 0.000 0.306 157 T C -2.842 171.930 174.700 0.120 0.000 0.991 157 T CA -1.121 61.033 62.100 0.089 0.000 1.001 157 T CB 1.831 70.753 68.868 0.089 0.000 0.984 157 T HN 0.457 nan 8.240 nan 0.000 0.446 158 P HA 0.146 nan 4.420 nan 0.000 0.268 158 P C -0.115 177.215 177.300 0.050 0.000 1.205 158 P CA -0.191 62.924 63.100 0.025 0.000 0.771 158 P CB 0.741 32.447 31.700 0.011 0.000 0.858 159 S N 1.297 116.974 115.700 -0.038 0.000 2.523 159 S HA 0.308 4.777 4.470 -0.001 0.000 0.275 159 S C 1.062 175.675 174.600 0.022 0.000 1.281 159 S CA -0.065 58.129 58.200 -0.010 0.000 1.050 159 S CB -1.018 62.058 63.200 -0.206 0.000 0.937 159 S HN 0.564 nan 8.310 nan 0.000 0.492 160 N N 2.534 121.272 118.700 0.064 0.000 2.546 160 N HA 0.455 5.194 4.740 -0.001 0.000 0.286 160 N C 0.062 175.597 175.510 0.041 0.000 1.259 160 N CA 0.013 53.087 53.050 0.040 0.000 0.939 160 N CB 0.055 38.564 38.487 0.037 0.000 1.243 160 N HN 0.915 nan 8.380 nan 0.000 0.511 161 K N 0.000 120.424 120.400 0.041 0.000 0.000 161 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 161 K CA 0.000 56.311 56.287 0.040 0.000 0.000 161 K CB 0.000 32.533 32.500 0.055 0.000 0.000 161 K HN 0.000 nan 8.250 nan 0.000 0.000