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 1i5k_1_B DATA FIRST_RESID 99 DATA SEQUENCE EEcMHGSGEN YDGKISKTMS GLEcQAWDSQ SPHAHGYIPS KFPNKNLKKN DATA SEQUENCE YcRNPDRDLR PWcFTTDPNK RWEYcDIPRc 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 99 E HA 0.000 nan 4.350 nan 0.000 0.291 99 E C 0.000 176.573 176.600 -0.046 0.000 1.382 99 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 99 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 100 E N 0.305 120.514 120.200 0.015 0.000 2.501 100 E HA 0.319 4.668 4.350 -0.001 0.000 0.200 100 E C 0.142 176.848 176.600 0.178 0.000 1.016 100 E CA 0.620 57.077 56.400 0.095 0.000 0.921 100 E CB 0.238 29.956 29.700 0.029 0.000 1.034 100 E HN 0.853 nan 8.360 nan 0.000 0.468 101 c N -1.865 116.803 118.600 0.115 0.000 2.973 101 c HA 0.708 5.277 4.570 -0.001 0.000 0.329 101 c C 0.129 174.187 174.090 -0.052 0.000 1.327 101 c CA -1.271 55.048 56.329 -0.016 0.000 1.632 101 c CB 0.654 43.092 42.510 -0.120 0.000 2.098 101 c HN 0.247 nan 8.230 nan 0.000 0.469 102 M N 1.610 121.103 119.600 -0.178 0.000 2.101 102 M HA 0.384 4.864 4.480 -0.001 0.000 0.340 102 M C -1.130 175.078 176.300 -0.154 0.000 1.057 102 M CA -0.028 55.177 55.300 -0.158 0.000 0.984 102 M CB 0.277 32.755 32.600 -0.204 0.000 1.560 102 M HN 0.965 nan 8.290 nan 0.000 0.435 103 H N 4.029 123.119 119.070 0.033 0.000 2.690 103 H HA 0.477 5.033 4.556 -0.001 0.000 0.289 103 H C 0.852 176.191 175.328 0.018 0.000 1.089 103 H CA 0.685 56.748 56.048 0.025 0.000 1.299 103 H CB 0.810 30.593 29.762 0.036 0.000 1.405 103 H HN 1.032 nan 8.280 nan 0.000 0.463 104 G N 2.031 110.904 108.800 0.122 0.000 2.559 104 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.282 104 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.282 104 G C 0.843 175.761 174.900 0.030 0.000 1.177 104 G CA 0.276 45.415 45.100 0.065 0.000 0.960 104 G HN 0.493 nan 8.290 nan 0.000 0.540 105 S N 1.542 117.264 115.700 0.036 0.000 2.575 105 S HA 0.458 4.928 4.470 -0.001 0.000 0.237 105 S C 1.580 176.204 174.600 0.039 0.000 0.975 105 S CA 1.367 59.580 58.200 0.021 0.000 0.960 105 S CB 0.253 63.468 63.200 0.025 0.000 0.822 105 S HN 2.454 nan 8.310 nan 0.000 0.472 106 G N 1.935 110.765 108.800 0.051 0.000 2.159 106 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 106 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 106 G C 0.641 175.618 174.900 0.130 0.000 0.977 106 G CA 0.487 45.635 45.100 0.080 0.000 0.652 106 G HN 0.551 nan 8.290 nan 0.000 0.531 107 E N -0.178 120.083 120.200 0.102 0.000 2.160 107 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 107 E C 1.898 178.552 176.600 0.088 0.000 0.991 107 E CA 1.356 57.810 56.400 0.090 0.000 0.810 107 E CB -0.162 29.581 29.700 0.071 0.000 0.742 107 E HN 0.740 nan 8.360 nan 0.000 0.466 108 N N -0.524 118.241 118.700 0.109 0.000 2.236 108 N HA -0.018 4.721 4.740 -0.001 0.000 0.196 108 N C -0.501 175.081 175.510 0.119 0.000 1.114 108 N CA -0.349 52.758 53.050 0.095 0.000 0.859 108 N CB 0.340 38.880 38.487 0.088 0.000 0.982 108 N HN 0.063 nan 8.380 nan 0.000 0.493 109 Y N 1.868 122.179 120.300 0.018 0.000 2.605 109 Y HA -0.040 4.510 4.550 0.000 0.000 0.336 109 Y C 0.488 176.377 175.900 -0.017 0.000 1.111 109 Y CA 0.176 58.276 58.100 0.001 0.000 1.422 109 Y CB 0.299 38.757 38.460 -0.004 0.000 1.193 109 Y HN -0.035 nan 8.280 nan 0.000 0.526 110 D N 4.320 124.405 120.400 -0.525 0.000 2.501 110 D HA 0.185 4.825 4.640 -0.001 0.000 0.226 110 D C 0.832 176.681 176.300 -0.752 0.000 1.198 110 D CA 0.221 53.929 54.000 -0.486 0.000 0.830 110 D CB -0.162 40.500 40.800 -0.229 0.000 1.014 110 D HN 0.828 nan 8.370 nan 0.000 0.496 111 G N 0.240 108.064 108.800 -1.626 0.000 2.529 111 G HA2 0.022 3.982 3.960 -0.001 0.000 0.277 111 G HA3 0.022 3.982 3.960 -0.001 0.000 0.277 111 G C 0.812 175.288 174.900 -0.707 0.000 1.383 111 G CA -0.131 44.334 45.100 -1.059 0.000 1.050 111 G HN 0.144 nan 8.290 nan 0.000 0.526 112 K N -1.338 118.788 120.400 -0.457 0.000 2.391 112 K HA 0.269 4.588 4.320 -0.001 0.000 0.197 112 K C 0.841 177.330 176.600 -0.185 0.000 1.087 112 K CA -0.279 55.571 56.287 -0.728 0.000 1.012 112 K CB 0.286 32.415 32.500 -0.620 0.000 0.925 112 K HN 0.371 nan 8.250 nan 0.000 0.547 113 I N 1.901 122.516 120.570 0.074 0.000 2.996 113 I HA -0.195 3.974 4.170 -0.001 0.000 0.311 113 I C 0.186 176.432 176.117 0.215 0.000 1.219 113 I CA 0.879 62.264 61.300 0.141 0.000 1.452 113 I CB 0.522 38.605 38.000 0.138 0.000 1.319 113 I HN 0.086 nan 8.210 nan 0.000 0.564 114 S N 5.585 121.394 115.700 0.181 0.000 2.843 114 S HA 0.292 4.762 4.470 -0.001 0.000 0.249 114 S C -0.212 174.437 174.600 0.081 0.000 1.047 114 S CA -0.621 57.678 58.200 0.165 0.000 1.042 114 S CB 0.097 63.395 63.200 0.162 0.000 0.936 114 S HN 0.538 nan 8.310 nan 0.000 0.531 115 K N 1.792 122.235 120.400 0.073 0.000 2.469 115 K HA 0.440 4.760 4.320 -0.001 0.000 0.254 115 K C -0.214 176.414 176.600 0.047 0.000 0.939 115 K CA -0.680 55.635 56.287 0.046 0.000 0.812 115 K CB 1.832 34.355 32.500 0.038 0.000 1.301 115 K HN 0.253 nan 8.250 nan 0.000 0.433 116 T N -1.438 113.138 114.554 0.036 0.000 2.788 116 T HA 0.136 4.486 4.350 -0.001 0.000 0.287 116 T C 1.687 176.411 174.700 0.039 0.000 1.007 116 T CA -0.508 61.619 62.100 0.045 0.000 1.005 116 T CB 0.393 69.275 68.868 0.023 0.000 1.012 116 T HN 0.622 nan 8.240 nan 0.000 0.530 117 M N 1.408 121.040 119.600 0.053 0.000 2.108 117 M HA -0.119 4.361 4.480 -0.001 0.000 0.257 117 M C 2.100 178.410 176.300 0.017 0.000 1.071 117 M CA 2.192 57.515 55.300 0.038 0.000 1.093 117 M CB -1.117 31.512 32.600 0.049 0.000 1.345 117 M HN 0.807 nan 8.290 nan 0.000 0.403 118 S N -0.671 115.034 115.700 0.008 0.000 2.679 118 S HA 0.478 4.948 4.470 -0.001 0.000 0.233 118 S C 1.323 175.923 174.600 -0.000 0.000 0.951 118 S CA 0.037 58.236 58.200 -0.002 0.000 0.973 118 S CB -0.070 63.122 63.200 -0.014 0.000 0.778 118 S HN 0.769 nan 8.310 nan 0.000 0.477 119 G N 0.857 109.661 108.800 0.007 0.000 2.241 119 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 119 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 119 G C 0.013 174.918 174.900 0.007 0.000 0.998 119 G CA 0.004 45.108 45.100 0.007 0.000 0.621 119 G HN 0.558 nan 8.290 nan 0.000 0.519 120 L N 1.155 122.380 121.223 0.004 0.000 2.483 120 L HA 0.376 4.716 4.340 -0.001 0.000 0.276 120 L C 0.976 177.851 176.870 0.007 0.000 1.213 120 L CA 0.109 54.951 54.840 0.004 0.000 0.843 120 L CB 0.387 42.448 42.059 0.003 0.000 1.107 120 L HN 0.125 nan 8.230 nan 0.000 0.487 121 E N 0.724 120.927 120.200 0.004 0.000 2.266 121 E HA 0.203 4.552 4.350 -0.001 0.000 0.277 121 E C -0.978 175.612 176.600 -0.016 0.000 1.018 121 E CA -0.622 55.778 56.400 -0.000 0.000 0.840 121 E CB 1.435 31.134 29.700 -0.002 0.000 1.082 121 E HN 0.619 nan 8.360 nan 0.000 0.395 122 c N 2.926 121.504 118.600 -0.035 0.000 2.652 122 c HA 0.080 4.650 4.570 -0.001 0.000 0.412 122 c C 0.884 174.903 174.090 -0.119 0.000 1.294 122 c CA -0.259 56.011 56.329 -0.098 0.000 2.127 122 c CB 0.230 42.644 42.510 -0.160 0.000 2.691 122 c HN 0.712 nan 8.230 nan 0.000 0.615 123 Q N 1.705 121.421 119.800 -0.139 0.000 2.317 123 Q HA 0.546 4.886 4.340 -0.001 0.000 0.229 123 Q C -0.193 175.658 176.000 -0.249 0.000 0.984 123 Q CA -0.450 55.281 55.803 -0.121 0.000 0.911 123 Q CB 0.820 29.537 28.738 -0.036 0.000 1.217 123 Q HN 0.880 nan 8.270 nan 0.000 0.501 124 A N 1.453 124.173 122.820 -0.168 0.000 2.316 124 A HA 0.188 4.508 4.320 -0.001 0.000 0.284 124 A C -0.151 177.372 177.584 -0.103 0.000 1.115 124 A CA -0.585 51.353 52.037 -0.165 0.000 0.812 124 A CB -0.024 18.948 19.000 -0.047 0.000 1.064 124 A HN 1.063 nan 8.150 nan 0.000 0.489 125 W N 0.140 121.463 121.300 0.039 0.000 2.342 125 W HA -0.144 4.516 4.660 -0.000 0.000 0.297 125 W C 1.180 177.832 176.519 0.222 0.000 1.213 125 W CA 1.223 58.647 57.345 0.133 0.000 1.251 125 W CB 0.153 29.663 29.460 0.085 0.000 1.136 125 W HN 0.682 nan 8.180 nan 0.000 0.526 126 D N -0.236 120.367 120.400 0.338 0.000 2.349 126 D HA 0.001 4.640 4.640 -0.001 0.000 0.224 126 D C 0.434 176.831 176.300 0.162 0.000 1.029 126 D CA 0.475 54.611 54.000 0.227 0.000 0.879 126 D CB 0.186 41.076 40.800 0.149 0.000 0.906 126 D HN -0.062 nan 8.370 nan 0.000 0.528 127 S N -0.361 115.438 115.700 0.165 0.000 2.690 127 S HA 0.246 4.716 4.470 -0.001 0.000 0.291 127 S C 0.510 175.204 174.600 0.157 0.000 1.138 127 S CA -0.399 57.864 58.200 0.105 0.000 1.013 127 S CB 1.646 64.873 63.200 0.045 0.000 1.053 127 S HN -0.104 nan 8.310 nan 0.000 0.539 128 Q N 1.242 121.091 119.800 0.081 0.000 2.155 128 Q HA 0.392 4.731 4.340 -0.001 0.000 0.220 128 Q C -0.769 175.256 176.000 0.042 0.000 0.819 128 Q CA 0.046 55.891 55.803 0.071 0.000 1.032 128 Q CB 1.081 29.824 28.738 0.008 0.000 1.151 128 Q HN 0.456 nan 8.270 nan 0.000 0.487 129 S N 1.283 116.993 115.700 0.017 0.000 2.538 129 S HA 0.387 4.856 4.470 -0.001 0.000 0.288 129 S C -2.040 172.509 174.600 -0.085 0.000 1.108 129 S CA -1.017 57.161 58.200 -0.038 0.000 0.971 129 S CB 1.790 64.970 63.200 -0.035 0.000 1.041 129 S HN -0.023 nan 8.310 nan 0.000 0.483 130 P HA 0.006 nan 4.420 nan 0.000 0.237 130 P C -0.519 176.621 177.300 -0.267 0.000 1.178 130 P CA 0.559 63.499 63.100 -0.267 0.000 0.766 130 P CB -0.016 31.436 31.700 -0.412 0.000 0.876 131 H N 0.120 119.188 119.070 -0.004 0.000 2.476 131 H HA 0.547 5.103 4.556 -0.001 0.000 0.328 131 H C 0.049 175.356 175.328 -0.035 0.000 1.073 131 H CA -1.024 55.011 56.048 -0.022 0.000 1.229 131 H CB 1.356 31.102 29.762 -0.027 0.000 1.432 131 H HN -0.009 nan 8.280 nan 0.000 0.477 132 A N 4.430 127.318 122.820 0.113 0.000 2.409 132 A HA 0.300 4.620 4.320 -0.001 0.000 0.262 132 A C -0.235 177.363 177.584 0.023 0.000 1.113 132 A CA -0.113 51.952 52.037 0.047 0.000 0.790 132 A CB -0.117 18.901 19.000 0.030 0.000 1.046 132 A HN 0.930 nan 8.150 nan 0.000 0.496 133 H N -0.288 118.704 119.070 -0.129 0.000 2.918 133 H HA 0.562 5.117 4.556 -0.001 0.000 0.303 133 H C -0.065 175.288 175.328 0.042 0.000 1.380 133 H CA -0.173 55.803 56.048 -0.120 0.000 1.134 133 H CB 1.306 30.736 29.762 -0.553 0.000 1.842 133 H HN 0.613 nan 8.280 nan 0.000 0.533 134 G N 0.241 109.041 108.800 0.000 0.000 3.863 134 G HA2 0.162 4.122 3.960 -0.001 0.000 0.290 134 G HA3 0.162 4.122 3.960 -0.001 0.000 0.290 134 G C -0.963 173.996 174.900 0.098 0.000 1.018 134 G CA -0.183 44.890 45.100 -0.044 0.000 0.824 134 G HN 0.370 nan 8.290 nan 0.000 0.507 135 Y N 1.946 122.536 120.300 0.484 0.000 2.736 135 Y HA 0.321 4.870 4.550 -0.001 0.000 0.339 135 Y C 0.406 176.609 175.900 0.505 0.000 1.301 135 Y CA -0.981 57.428 58.100 0.514 0.000 1.676 135 Y CB 0.166 39.063 38.460 0.728 0.000 1.725 135 Y HN 0.009 nan 8.280 nan 0.000 0.466 136 I N 3.911 124.749 120.570 0.447 0.000 2.496 136 I HA 0.082 4.252 4.170 -0.001 0.000 0.285 136 I C -1.482 174.857 176.117 0.369 0.000 1.080 136 I CA -2.755 58.729 61.300 0.308 0.000 1.404 136 I CB 1.130 39.215 38.000 0.142 0.000 1.403 136 I HN 0.242 nan 8.210 nan 0.000 0.539 137 P HA -0.122 nan 4.420 nan 0.000 0.215 137 P C 1.500 178.882 177.300 0.137 0.000 1.157 137 P CA 1.435 64.648 63.100 0.188 0.000 0.874 137 P CB 0.206 31.988 31.700 0.137 0.000 0.790 138 S N -0.581 115.170 115.700 0.086 0.000 2.442 138 S HA -0.107 4.363 4.470 -0.001 0.000 0.236 138 S C 1.733 176.301 174.600 -0.054 0.000 1.007 138 S CA 0.991 59.201 58.200 0.017 0.000 0.965 138 S CB -0.638 62.569 63.200 0.011 0.000 0.773 138 S HN 0.223 nan 8.310 nan 0.000 0.504 139 K N 0.341 120.691 120.400 -0.083 0.000 2.116 139 K HA 0.100 4.420 4.320 -0.001 0.000 0.203 139 K C -0.498 175.666 176.600 -0.728 0.000 1.052 139 K CA 0.780 56.820 56.287 -0.413 0.000 0.952 139 K CB 0.046 32.255 32.500 -0.485 0.000 0.729 139 K HN 0.439 nan 8.250 nan 0.000 0.446 140 F N 0.260 120.213 119.950 0.004 0.000 2.660 140 F HA 0.277 4.804 4.527 0.000 0.000 0.352 140 F C -2.119 173.667 175.800 -0.022 0.000 1.257 140 F CA -2.251 55.747 58.000 -0.004 0.000 1.200 140 F CB 1.412 40.418 39.000 0.009 0.000 1.473 140 F HN -0.114 nan 8.300 nan 0.000 0.561 141 P HA -0.107 nan 4.420 nan 0.000 0.220 141 P C 1.188 178.508 177.300 0.033 0.000 1.152 141 P CA 1.083 64.208 63.100 0.041 0.000 0.812 141 P CB 0.195 31.901 31.700 0.010 0.000 0.792 142 N N -0.440 118.286 118.700 0.045 0.000 2.575 142 N HA -0.077 4.663 4.740 -0.001 0.000 0.192 142 N C 0.773 176.297 175.510 0.024 0.000 1.200 142 N CA 0.676 53.745 53.050 0.031 0.000 0.897 142 N CB -0.359 38.150 38.487 0.037 0.000 0.990 142 N HN 0.073 nan 8.380 nan 0.000 0.449 143 K N 0.837 121.249 120.400 0.021 0.000 2.373 143 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 143 K C -0.361 176.163 176.600 -0.126 0.000 1.025 143 K CA -0.326 55.937 56.287 -0.041 0.000 1.115 143 K CB -0.368 32.106 32.500 -0.043 0.000 0.858 143 K HN 0.273 nan 8.250 nan 0.000 0.525 144 N N 1.179 119.824 118.700 -0.091 0.000 2.705 144 N HA -0.206 4.534 4.740 -0.001 0.000 0.255 144 N C -1.000 174.383 175.510 -0.212 0.000 1.008 144 N CA 0.004 52.991 53.050 -0.105 0.000 0.742 144 N CB -0.842 37.593 38.487 -0.087 0.000 0.906 144 N HN -0.030 nan 8.380 nan 0.000 0.541 145 L N 1.059 122.101 121.223 -0.301 0.000 2.399 145 L HA 0.213 4.553 4.340 -0.001 0.000 0.257 145 L C 0.500 177.239 176.870 -0.217 0.000 1.236 145 L CA 0.618 55.073 54.840 -0.641 0.000 1.144 145 L CB -0.067 41.602 42.059 -0.650 0.000 1.379 145 L HN 0.105 nan 8.230 nan 0.000 0.414 146 K N 2.062 122.432 120.400 -0.050 0.000 2.156 146 K HA 0.470 4.790 4.320 -0.001 0.000 0.254 146 K C 0.609 177.230 176.600 0.035 0.000 0.950 146 K CA -0.891 55.434 56.287 0.063 0.000 0.849 146 K CB 1.854 34.413 32.500 0.098 0.000 1.100 146 K HN 0.213 nan 8.250 nan 0.000 0.434 147 K N 0.896 121.254 120.400 -0.071 0.000 2.158 147 K HA -0.387 3.933 4.320 -0.001 0.000 0.151 147 K C 0.387 176.926 176.600 -0.101 0.000 0.850 147 K CA 2.563 58.729 56.287 -0.202 0.000 0.360 147 K CB -0.834 31.306 32.500 -0.599 0.000 0.730 147 K HN 1.024 nan 8.250 nan 0.000 0.797 148 N N -0.881 117.646 118.700 -0.289 0.000 2.475 148 N HA 0.155 4.894 4.740 -0.001 0.000 0.272 148 N C -1.177 174.306 175.510 -0.045 0.000 1.482 148 N CA -0.493 52.432 53.050 -0.208 0.000 0.863 148 N CB 0.299 38.676 38.487 -0.184 0.000 1.400 148 N HN 0.149 nan 8.380 nan 0.000 0.489 149 Y N 0.613 121.049 120.300 0.226 0.000 2.319 149 Y HA 0.301 4.850 4.550 -0.001 0.000 0.328 149 Y C 0.946 177.034 175.900 0.314 0.000 1.133 149 Y CA -2.028 56.195 58.100 0.206 0.000 1.265 149 Y CB 0.429 38.972 38.460 0.139 0.000 1.218 149 Y HN 0.131 nan 8.280 nan 0.000 0.508 150 c N 6.171 124.996 118.600 0.375 0.000 2.409 150 c HA 0.106 4.675 4.570 -0.001 0.000 0.398 150 c C 0.758 175.022 174.090 0.290 0.000 1.507 150 c CA -0.282 56.207 56.329 0.267 0.000 1.460 150 c CB -1.669 40.966 42.510 0.209 0.000 2.472 150 c HN 0.613 nan 8.230 nan 0.000 0.614 151 R N 2.460 123.033 120.500 0.121 0.000 2.912 151 R HA 0.418 4.757 4.340 -0.001 0.000 0.262 151 R C -0.353 175.779 176.300 -0.279 0.000 1.057 151 R CA -0.601 55.454 56.100 -0.075 0.000 0.981 151 R CB 1.248 31.336 30.300 -0.353 0.000 1.201 151 R HN 0.800 nan 8.270 nan 0.000 0.484 152 N N 1.839 120.477 118.700 -0.104 0.000 2.765 152 N HA 0.188 4.927 4.740 -0.001 0.000 0.277 152 N C -1.875 173.674 175.510 0.064 0.000 1.750 152 N CA -1.253 51.841 53.050 0.073 0.000 0.827 152 N CB 0.951 39.544 38.487 0.177 0.000 1.200 152 N HN 0.203 nan 8.380 nan 0.000 0.494 153 P HA 0.053 nan 4.420 nan 0.000 0.245 153 P C -0.586 176.758 177.300 0.073 0.000 1.212 153 P CA 0.758 63.840 63.100 -0.030 0.000 0.774 153 P CB 0.199 31.782 31.700 -0.194 0.000 0.999 154 D N -1.026 119.479 120.400 0.174 0.000 2.837 154 D HA 0.078 4.718 4.640 -0.001 0.000 0.340 154 D C -0.046 176.318 176.300 0.107 0.000 1.451 154 D CA -0.706 53.383 54.000 0.147 0.000 0.798 154 D CB -0.436 40.491 40.800 0.211 0.000 1.169 154 D HN -0.090 nan 8.370 nan 0.000 0.449 155 R N -0.192 120.372 120.500 0.106 0.000 3.332 155 R HA -0.155 4.185 4.340 -0.001 0.000 0.263 155 R C -0.565 175.779 176.300 0.073 0.000 1.053 155 R CA 0.764 56.911 56.100 0.079 0.000 0.705 155 R CB -1.999 28.333 30.300 0.053 0.000 1.166 155 R HN 0.292 nan 8.270 nan 0.000 0.427 156 D N -0.302 120.168 120.400 0.117 0.000 2.385 156 D HA 0.316 4.956 4.640 -0.001 0.000 0.254 156 D C 1.524 177.892 176.300 0.114 0.000 1.053 156 D CA -0.802 53.266 54.000 0.113 0.000 0.992 156 D CB 0.888 41.745 40.800 0.095 0.000 1.145 156 D HN 0.057 nan 8.370 nan 0.000 0.523 157 L N 0.382 121.636 121.223 0.052 0.000 2.013 157 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 157 L C 0.951 177.766 176.870 -0.091 0.000 1.073 157 L CA 1.309 56.098 54.840 -0.086 0.000 0.753 157 L CB -0.302 41.599 42.059 -0.263 0.000 0.890 157 L HN 0.171 nan 8.230 nan 0.000 0.432 158 R N -2.135 118.323 120.500 -0.069 0.000 2.799 158 R HA 0.447 4.786 4.340 -0.001 0.000 0.270 158 R C -2.627 173.833 176.300 0.266 0.000 1.010 158 R CA -2.772 53.335 56.100 0.013 0.000 0.916 158 R CB -0.068 30.169 30.300 -0.105 0.000 1.228 158 R HN -0.337 nan 8.270 nan 0.000 0.469 159 P HA 0.070 nan 4.420 nan 0.000 0.268 159 P C -0.460 177.060 177.300 0.366 0.000 1.205 159 P CA 0.186 63.414 63.100 0.214 0.000 0.771 159 P CB 0.447 32.176 31.700 0.049 0.000 0.858 160 W N 2.434 123.849 121.300 0.192 0.000 3.505 160 W HA 0.723 5.383 4.660 -0.000 0.000 0.338 160 W C -1.237 175.321 176.519 0.066 0.000 1.159 160 W CA -0.893 56.537 57.345 0.142 0.000 0.981 160 W CB 0.235 29.733 29.460 0.062 0.000 1.575 160 W HN 0.617 nan 8.180 nan 0.000 0.608 161 c N -1.320 117.334 118.600 0.090 0.000 3.231 161 c HA 0.667 5.237 4.570 -0.001 0.000 0.343 161 c C -1.293 172.637 174.090 -0.266 0.000 1.349 161 c CA -1.048 55.030 56.329 -0.419 0.000 1.209 161 c CB 0.714 43.013 42.510 -0.352 0.000 1.475 161 c HN 0.515 nan 8.230 nan 0.000 0.460 162 F N 1.767 121.509 119.950 -0.347 0.000 2.410 162 F HA 0.550 5.076 4.527 -0.001 0.000 0.348 162 F C 1.273 177.029 175.800 -0.072 0.000 1.106 162 F CA 0.449 58.378 58.000 -0.118 0.000 1.163 162 F CB 1.530 40.363 39.000 -0.279 0.000 1.129 162 F HN 0.719 nan 8.300 nan 0.000 0.516 163 T N 1.086 115.790 114.554 0.250 0.000 2.909 163 T HA 0.169 4.519 4.350 -0.001 0.000 0.286 163 T C 1.258 176.083 174.700 0.209 0.000 1.002 163 T CA -0.230 61.973 62.100 0.172 0.000 1.074 163 T CB 1.190 70.134 68.868 0.127 0.000 0.984 163 T HN 0.776 nan 8.240 nan 0.000 0.495 164 T N -0.956 113.634 114.554 0.060 0.000 3.085 164 T HA 0.000 4.350 4.350 -0.001 0.000 0.263 164 T C 0.603 175.285 174.700 -0.030 0.000 1.127 164 T CA -0.094 61.993 62.100 -0.022 0.000 1.103 164 T CB -0.067 68.782 68.868 -0.032 0.000 0.921 164 T HN 0.513 nan 8.240 nan 0.000 0.510 165 D N 3.185 123.610 120.400 0.043 0.000 2.348 165 D HA 0.128 4.768 4.640 -0.001 0.000 0.253 165 D C -0.895 175.446 176.300 0.067 0.000 1.161 165 D CA -2.448 51.575 54.000 0.038 0.000 0.876 165 D CB 1.748 42.575 40.800 0.046 0.000 1.160 165 D HN 0.038 nan 8.370 nan 0.000 0.459 166 P HA -0.220 nan 4.420 nan 0.000 0.216 166 P C 0.369 177.800 177.300 0.218 0.000 1.157 166 P CA 1.495 64.609 63.100 0.024 0.000 0.880 166 P CB 0.146 31.846 31.700 0.000 0.000 0.791 167 N N -1.069 117.705 118.700 0.124 0.000 2.550 167 N HA -0.032 4.708 4.740 -0.001 0.000 0.186 167 N C 0.705 176.250 175.510 0.058 0.000 1.110 167 N CA 0.731 53.834 53.050 0.089 0.000 0.912 167 N CB -0.140 38.366 38.487 0.033 0.000 0.968 167 N HN 0.090 nan 8.380 nan 0.000 0.448 168 K N 0.730 121.186 120.400 0.093 0.000 2.572 168 K HA 0.285 4.605 4.320 -0.001 0.000 0.244 168 K C 0.143 176.717 176.600 -0.042 0.000 0.965 168 K CA -0.236 56.036 56.287 -0.025 0.000 0.943 168 K CB 1.174 33.646 32.500 -0.047 0.000 1.154 168 K HN 0.043 nan 8.250 nan 0.000 0.447 169 R N 1.495 121.826 120.500 -0.281 0.000 2.081 169 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 169 R C 0.632 177.001 176.300 0.115 0.000 1.131 169 R CA 1.593 57.395 56.100 -0.497 0.000 0.960 169 R CB 0.185 30.390 30.300 -0.158 0.000 0.856 169 R HN 0.592 nan 8.270 nan 0.000 0.436 170 W N -0.984 120.226 121.300 -0.151 0.000 3.025 170 W HA 0.646 5.306 4.660 -0.000 0.000 0.343 170 W C -1.635 174.760 176.519 -0.208 0.000 1.246 170 W CA -0.782 56.426 57.345 -0.228 0.000 1.178 170 W CB 1.182 30.351 29.460 -0.485 0.000 1.463 170 W HN -0.176 nan 8.180 nan 0.000 0.578 171 E N 0.468 120.712 120.200 0.073 0.000 2.388 171 E HA 0.297 4.646 4.350 -0.001 0.000 0.280 171 E C -1.930 174.739 176.600 0.115 0.000 1.019 171 E CA -0.648 55.641 56.400 -0.186 0.000 0.806 171 E CB 2.074 31.667 29.700 -0.179 0.000 1.246 171 E HN 0.299 nan 8.360 nan 0.000 0.443 172 Y N 0.620 121.019 120.300 0.166 0.000 2.497 172 Y HA 0.147 4.697 4.550 -0.001 0.000 0.334 172 Y C 0.562 176.533 175.900 0.117 0.000 1.199 172 Y CA -0.219 58.012 58.100 0.218 0.000 1.425 172 Y CB 0.512 39.056 38.460 0.140 0.000 1.291 172 Y HN 0.430 nan 8.280 nan 0.000 0.562 173 c N 1.815 120.595 118.600 0.300 0.000 2.328 173 c HA 0.320 4.889 4.570 -0.001 0.000 0.378 173 c C 0.210 174.350 174.090 0.083 0.000 1.249 173 c CA -0.720 55.694 56.329 0.143 0.000 2.204 173 c CB 1.158 43.729 42.510 0.102 0.000 2.218 173 c HN 0.744 nan 8.230 nan 0.000 0.564 174 D N 1.159 121.572 120.400 0.022 0.000 2.438 174 D HA 0.455 5.094 4.640 -0.001 0.000 0.257 174 D C -0.969 175.289 176.300 -0.069 0.000 1.148 174 D CA -0.196 53.793 54.000 -0.018 0.000 0.902 174 D CB 0.064 40.863 40.800 -0.003 0.000 1.062 174 D HN 0.192 nan 8.370 nan 0.000 0.518 175 I N 4.056 124.543 120.570 -0.139 0.000 2.353 175 I HA 0.348 4.518 4.170 -0.001 0.000 0.293 175 I C -1.923 174.093 176.117 -0.168 0.000 0.992 175 I CA -2.786 58.375 61.300 -0.231 0.000 1.268 175 I CB 1.034 38.728 38.000 -0.510 0.000 1.387 175 I HN 0.165 nan 8.210 nan 0.000 0.478 176 P HA 0.106 nan 4.420 nan 0.000 0.264 176 P C -0.234 176.997 177.300 -0.116 0.000 1.193 176 P CA -0.222 62.823 63.100 -0.092 0.000 0.763 176 P CB 0.381 32.043 31.700 -0.064 0.000 0.810 177 R N 3.610 124.053 120.500 -0.095 0.000 2.491 177 R HA 0.152 4.492 4.340 -0.001 0.000 0.283 177 R C -0.052 176.184 176.300 -0.107 0.000 1.072 177 R CA -0.304 55.739 56.100 -0.096 0.000 1.048 177 R CB 0.028 30.292 30.300 -0.061 0.000 0.983 177 R HN 0.532 nan 8.270 nan 0.000 0.450 178 c N 0.000 118.492 118.600 -0.179 0.000 2.653 178 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 178 c CA 0.000 56.222 56.329 -0.179 0.000 1.963 178 c CB 0.000 42.272 42.510 -0.396 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568