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 1z0m_1_A DATA FIRST_RESID 77 DATA SEQUENCE ARPTVFRWTG GGKEVYLSGS FNNWSKLPLT RSQNNFVAIL DLPEGEHQYK DATA SEQUENCE FFVDGQWTHD PSEPIVTSQL GTVNNIIQVK KTDFEVF 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.548 177.584 -0.060 0.000 1.274 77 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 77 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 78 R N 1.878 122.331 120.500 -0.078 0.000 2.460 78 R HA 0.561 5.249 4.340 0.579 0.000 0.303 78 R C -2.816 173.350 176.300 -0.224 0.000 0.968 78 R CA -1.909 54.108 56.100 -0.139 0.000 0.889 78 R CB 1.595 31.834 30.300 -0.101 0.000 1.123 78 R HN 0.391 nan 8.270 nan 0.000 0.455 79 P HA 0.022 nan 4.420 nan 0.000 0.263 79 P C -0.892 176.127 177.300 -0.469 0.000 1.195 79 P CA 0.390 63.159 63.100 -0.551 0.000 0.762 79 P CB 0.712 31.667 31.700 -1.242 0.000 0.799 80 T N 2.617 117.019 114.554 -0.254 0.000 2.881 80 T HA 0.376 5.073 4.350 0.579 0.000 0.290 80 T C -0.514 174.116 174.700 -0.117 0.000 1.000 80 T CA -0.457 61.541 62.100 -0.171 0.000 0.978 80 T CB 1.128 69.927 68.868 -0.114 0.000 0.997 80 T HN -0.069 nan 8.240 nan 0.000 0.443 81 V N 3.884 123.697 119.914 -0.168 0.000 2.394 81 V HA 0.547 5.014 4.120 0.579 0.000 0.282 81 V C -0.854 175.104 176.094 -0.227 0.000 1.031 81 V CA -0.731 61.532 62.300 -0.063 0.000 0.881 81 V CB 0.687 32.516 31.823 0.011 0.000 0.982 81 V HN 0.760 nan 8.190 nan 0.000 0.451 82 F N 4.208 124.205 119.950 0.079 0.000 2.436 82 F HA 0.670 5.524 4.527 0.545 0.000 0.340 82 F C 0.418 176.380 175.800 0.269 0.000 1.113 82 F CA -0.523 57.579 58.000 0.171 0.000 1.022 82 F CB 1.422 40.475 39.000 0.088 0.000 1.128 82 F HN 0.319 nan 8.300 nan 0.000 0.466 83 R N 4.552 125.325 120.500 0.456 0.000 2.502 83 R HA 0.141 4.829 4.340 0.579 0.000 0.298 83 R C -1.799 174.701 176.300 0.333 0.000 1.018 83 R CA -0.483 55.819 56.100 0.335 0.000 0.899 83 R CB 1.191 31.589 30.300 0.164 0.000 1.181 83 R HN 0.903 nan 8.270 nan 0.000 0.444 84 W N 6.575 127.897 121.300 0.037 0.000 2.316 84 W HA 0.158 5.145 4.660 0.546 0.000 0.308 84 W C -0.215 176.274 176.519 -0.051 0.000 1.106 84 W CA -0.332 56.849 57.345 -0.274 0.000 1.262 84 W CB 1.575 30.668 29.460 -0.613 0.000 1.233 84 W HN 0.768 nan 8.180 nan 0.000 0.447 85 T N 0.939 115.073 114.554 -0.700 0.000 3.069 85 T HA 0.121 4.819 4.350 0.579 0.000 0.252 85 T C 1.357 175.616 174.700 -0.735 0.000 1.053 85 T CA 0.480 62.270 62.100 -0.517 0.000 0.964 85 T CB 0.424 69.108 68.868 -0.308 0.000 1.005 85 T HN 0.484 nan 8.240 nan 0.000 0.532 86 G N 0.645 108.499 108.800 -1.576 0.000 3.088 86 G HA2 0.500 4.807 3.960 0.579 0.000 0.212 86 G HA3 0.500 4.807 3.960 0.579 0.000 0.212 86 G C 0.940 175.692 174.900 -0.248 0.000 1.173 86 G CA -0.037 44.454 45.100 -1.014 0.000 0.779 86 G HN 1.005 nan 8.290 nan 0.000 0.540 87 G N -1.243 107.507 108.800 -0.083 0.000 2.741 87 G HA2 0.446 4.754 3.960 0.579 0.000 0.222 87 G HA3 0.446 4.754 3.960 0.579 0.000 0.222 87 G C 0.387 175.498 174.900 0.351 0.000 1.364 87 G CA 0.030 45.263 45.100 0.221 0.000 0.866 87 G HN 2.184 nan 8.290 nan 0.000 0.555 88 G N -1.998 106.946 108.800 0.240 0.000 2.371 88 G HA2 0.386 4.694 3.960 0.579 0.000 0.663 88 G HA3 0.386 4.694 3.960 0.579 0.000 0.663 88 G C 0.195 175.184 174.900 0.149 0.000 1.311 88 G CA 0.510 45.668 45.100 0.096 0.000 0.985 88 G HN 1.104 nan 8.290 nan 0.000 0.566 89 K N -0.372 120.054 120.400 0.043 0.000 2.244 89 K HA 0.247 4.915 4.320 0.579 0.000 0.200 89 K C 0.749 177.412 176.600 0.104 0.000 1.052 89 K CA 1.001 57.366 56.287 0.130 0.000 0.980 89 K CB 0.517 33.056 32.500 0.065 0.000 0.838 89 K HN 0.494 nan 8.250 nan 0.000 0.481 90 E N 0.886 120.997 120.200 -0.148 0.000 2.278 90 E HA 0.280 4.977 4.350 0.579 0.000 0.272 90 E C -1.840 174.484 176.600 -0.460 0.000 0.890 90 E CA -0.551 55.723 56.400 -0.209 0.000 0.770 90 E CB 2.031 31.700 29.700 -0.051 0.000 1.212 90 E HN -0.203 nan 8.360 nan 0.000 0.415 91 V N 4.157 123.678 119.914 -0.654 0.000 2.760 91 V HA 0.470 4.938 4.120 0.579 0.000 0.309 91 V C -1.351 174.441 176.094 -0.504 0.000 1.077 91 V CA -0.803 61.124 62.300 -0.620 0.000 0.910 91 V CB 1.423 32.689 31.823 -0.928 0.000 1.008 91 V HN 0.591 nan 8.190 nan 0.000 0.424 92 Y N 3.335 123.612 120.300 -0.039 0.000 2.485 92 Y HA 0.735 5.650 4.550 0.608 0.000 0.345 92 Y C -0.303 175.642 175.900 0.076 0.000 0.998 92 Y CA -0.911 57.211 58.100 0.037 0.000 1.059 92 Y CB 2.069 40.535 38.460 0.010 0.000 1.234 92 Y HN 0.564 nan 8.280 nan 0.000 0.461 93 L N 2.214 123.550 121.223 0.189 0.000 2.282 93 L HA 0.670 5.357 4.340 0.579 0.000 0.288 93 L C -0.359 176.501 176.870 -0.017 0.000 1.033 93 L CA 0.095 54.950 54.840 0.025 0.000 0.807 93 L CB 1.274 43.310 42.059 -0.039 0.000 1.209 93 L HN 0.550 nan 8.230 nan 0.000 0.423 94 S N 3.090 118.760 115.700 -0.051 0.000 2.521 94 S HA 0.972 5.789 4.470 0.579 0.000 0.295 94 S C -0.428 173.882 174.600 -0.482 0.000 1.098 94 S CA 0.132 58.289 58.200 -0.071 0.000 0.999 94 S CB 1.165 64.576 63.200 0.352 0.000 1.034 94 S HN 1.138 nan 8.310 nan 0.000 0.483 95 G N 1.204 109.252 108.800 -1.253 0.000 2.600 95 G HA2 0.393 4.701 3.960 0.579 0.000 0.293 95 G HA3 0.393 4.701 3.960 0.579 0.000 0.293 95 G C 0.602 174.007 174.900 -2.493 0.000 1.408 95 G CA 0.002 43.739 45.100 -2.272 0.000 0.782 95 G HN 0.963 nan 8.290 nan 0.000 0.482 96 S N -0.546 114.046 115.700 -1.846 0.000 2.400 96 S HA -0.146 4.671 4.470 0.579 0.000 0.232 96 S C 2.005 176.225 174.600 -0.634 0.000 1.025 96 S CA 2.202 59.849 58.200 -0.922 0.000 0.993 96 S CB -0.620 62.456 63.200 -0.206 0.000 0.808 96 S HN 0.985 nan 8.310 nan 0.000 0.478 97 F N 3.220 122.983 119.950 -0.311 0.000 2.748 97 F HA 0.308 5.162 4.527 0.546 0.000 0.299 97 F C 0.937 176.605 175.800 -0.220 0.000 1.154 97 F CA 0.114 57.999 58.000 -0.191 0.000 1.446 97 F CB -1.047 37.810 39.000 -0.239 0.000 1.112 97 F HN 0.344 nan 8.300 nan 0.000 0.584 98 N N -0.636 117.839 118.700 -0.375 0.000 2.365 98 N HA 0.047 5.134 4.740 0.579 0.000 0.257 98 N C -0.534 174.845 175.510 -0.217 0.000 1.287 98 N CA -0.552 52.389 53.050 -0.182 0.000 0.882 98 N CB -1.139 37.294 38.487 -0.090 0.000 1.250 98 N HN 0.120 nan 8.380 nan 0.000 0.507 99 N N 0.316 118.853 118.700 -0.271 0.000 2.721 99 N HA -0.223 4.864 4.740 0.579 0.000 0.249 99 N C -0.975 174.528 175.510 -0.012 0.000 1.072 99 N CA 1.125 54.103 53.050 -0.119 0.000 0.710 99 N CB -1.646 36.832 38.487 -0.014 0.000 0.993 99 N HN 0.704 nan 8.380 nan 0.000 0.547 100 W N -1.274 119.941 121.300 -0.142 0.000 5.121 100 W HA -0.273 4.735 4.660 0.579 0.000 0.372 100 W C 0.996 177.490 176.519 -0.043 0.000 1.394 100 W CA 0.762 58.051 57.345 -0.095 0.000 0.885 100 W CB -2.464 26.942 29.460 -0.091 0.000 2.520 100 W HN 0.386 nan 8.180 nan 0.000 1.455 101 S N -0.439 115.273 115.700 0.020 0.000 2.666 101 S HA 0.740 5.557 4.470 0.579 0.000 0.279 101 S C 0.110 174.691 174.600 -0.032 0.000 1.149 101 S CA -0.897 57.300 58.200 -0.005 0.000 1.020 101 S CB 1.649 64.832 63.200 -0.028 0.000 1.127 101 S HN 0.150 nan 8.310 nan 0.000 0.537 102 K N 0.558 120.913 120.400 -0.075 0.000 2.507 102 K HA 0.451 5.118 4.320 0.579 0.000 0.253 102 K C -1.575 175.084 176.600 0.098 0.000 0.969 102 K CA -0.471 55.775 56.287 -0.068 0.000 0.908 102 K CB 1.395 33.670 32.500 -0.375 0.000 1.127 102 K HN 0.465 nan 8.250 nan 0.000 0.437 103 L N 5.299 126.616 121.223 0.156 0.000 2.265 103 L HA 0.376 5.063 4.340 0.579 0.000 0.288 103 L C -2.562 174.446 176.870 0.230 0.000 1.058 103 L CA -1.873 53.067 54.840 0.166 0.000 0.809 103 L CB 0.646 42.755 42.059 0.084 0.000 1.179 103 L HN 0.353 nan 8.230 nan 0.000 0.429 104 P HA 0.103 nan 4.420 nan 0.000 0.267 104 P C -0.880 176.413 177.300 -0.011 0.000 1.205 104 P CA 0.234 63.302 63.100 -0.054 0.000 0.765 104 P CB 0.414 32.127 31.700 0.021 0.000 0.828 105 L N 2.690 123.893 121.223 -0.033 0.000 2.379 105 L HA 0.382 5.069 4.340 0.579 0.000 0.269 105 L C 0.722 177.707 176.870 0.192 0.000 1.084 105 L CA -0.405 54.522 54.840 0.146 0.000 0.802 105 L CB 0.996 43.217 42.059 0.270 0.000 1.175 105 L HN 0.238 nan 8.230 nan 0.000 0.448 106 T N 1.993 116.641 114.554 0.157 0.000 2.767 106 T HA 0.239 4.936 4.350 0.579 0.000 0.288 106 T C 0.149 174.813 174.700 -0.060 0.000 0.963 106 T CA -0.451 61.686 62.100 0.062 0.000 1.019 106 T CB 0.881 69.767 68.868 0.031 0.000 0.923 106 T HN 0.416 nan 8.240 nan 0.000 0.468 107 R N 2.395 122.743 120.500 -0.254 0.000 2.489 107 R HA 0.293 4.981 4.340 0.579 0.000 0.287 107 R C -0.332 175.780 176.300 -0.314 0.000 1.053 107 R CA 0.104 55.837 56.100 -0.612 0.000 1.036 107 R CB 0.228 30.127 30.300 -0.668 0.000 0.966 107 R HN 0.615 nan 8.270 nan 0.000 0.432 108 S N 3.676 119.200 115.700 -0.294 0.000 2.609 108 S HA 0.129 4.946 4.470 0.579 0.000 0.250 108 S C -1.193 173.322 174.600 -0.141 0.000 1.112 108 S CA -0.644 57.460 58.200 -0.159 0.000 1.102 108 S CB 0.815 63.961 63.200 -0.090 0.000 1.124 108 S HN 0.810 nan 8.310 nan 0.000 0.460 109 Q N 3.669 123.395 119.800 -0.124 0.000 2.463 109 Q HA -0.185 4.503 4.340 0.579 0.000 0.299 109 Q C 0.416 176.360 176.000 -0.093 0.000 1.353 109 Q CA 0.864 56.612 55.803 -0.092 0.000 0.828 109 Q CB -2.050 26.647 28.738 -0.068 0.000 1.157 109 Q HN 0.872 nan 8.270 nan 0.000 0.436 110 N N -2.825 115.802 118.700 -0.122 0.000 2.936 110 N HA -0.169 4.918 4.740 0.579 0.000 0.236 110 N C -0.554 174.915 175.510 -0.069 0.000 0.930 110 N CA 1.321 54.318 53.050 -0.089 0.000 0.966 110 N CB -0.709 37.746 38.487 -0.053 0.000 1.090 110 N HN 0.500 nan 8.380 nan 0.000 0.592 111 N N 0.165 118.806 118.700 -0.097 0.000 2.489 111 N HA 0.460 5.547 4.740 0.579 0.000 0.284 111 N C -0.414 175.040 175.510 -0.093 0.000 1.158 111 N CA 0.115 53.157 53.050 -0.012 0.000 0.965 111 N CB 0.415 38.904 38.487 0.004 0.000 1.195 111 N HN -0.038 nan 8.380 nan 0.000 0.506 112 F N 0.142 120.166 119.950 0.124 0.000 2.458 112 F HA 0.450 5.284 4.527 0.511 0.000 0.336 112 F C 0.427 176.335 175.800 0.180 0.000 1.114 112 F CA -0.894 57.192 58.000 0.144 0.000 0.987 112 F CB 1.447 40.551 39.000 0.175 0.000 1.130 112 F HN 0.092 nan 8.300 nan 0.000 0.458 113 V N 0.201 120.284 119.914 0.281 0.000 3.007 113 V HA 1.034 5.501 4.120 0.579 0.000 0.311 113 V C -1.060 175.170 176.094 0.225 0.000 1.120 113 V CA -1.003 61.445 62.300 0.247 0.000 0.980 113 V CB 1.380 33.290 31.823 0.144 0.000 1.033 113 V HN 1.057 nan 8.190 nan 0.000 0.429 114 A N 3.680 126.649 122.820 0.249 0.000 2.572 114 A HA 0.935 5.602 4.320 0.579 0.000 0.295 114 A C -1.177 176.527 177.584 0.200 0.000 1.072 114 A CA -0.744 51.406 52.037 0.189 0.000 0.691 114 A CB 1.790 20.885 19.000 0.159 0.000 1.291 114 A HN 1.040 nan 8.150 nan 0.000 0.404 115 I N 1.528 122.182 120.570 0.141 0.000 2.436 115 I HA 0.471 4.989 4.170 0.579 0.000 0.289 115 I C -1.057 175.093 176.117 0.055 0.000 1.010 115 I CA -0.342 61.033 61.300 0.125 0.000 1.098 115 I CB 1.555 39.651 38.000 0.159 0.000 1.266 115 I HN 0.471 nan 8.210 nan 0.000 0.434 116 L N 4.841 126.069 121.223 0.009 0.000 2.370 116 L HA 0.489 5.176 4.340 0.579 0.000 0.266 116 L C -1.000 175.793 176.870 -0.127 0.000 1.002 116 L CA -0.964 53.827 54.840 -0.083 0.000 0.818 116 L CB 2.229 44.164 42.059 -0.206 0.000 1.325 116 L HN 0.423 nan 8.230 nan 0.000 0.418 117 D N 3.595 123.922 120.400 -0.122 0.000 2.325 117 D HA 0.525 5.512 4.640 0.579 0.000 0.251 117 D C -0.582 175.637 176.300 -0.136 0.000 1.196 117 D CA 0.298 54.220 54.000 -0.129 0.000 0.866 117 D CB 1.136 41.882 40.800 -0.089 0.000 1.101 117 D HN 0.206 nan 8.370 nan 0.000 0.476 118 L N 4.120 125.254 121.223 -0.149 0.000 2.381 118 L HA 0.451 5.138 4.340 0.579 0.000 0.268 118 L C -2.295 174.566 176.870 -0.016 0.000 0.997 118 L CA -2.081 52.666 54.840 -0.155 0.000 0.818 118 L CB 2.728 44.540 42.059 -0.411 0.000 1.310 118 L HN 0.102 nan 8.230 nan 0.000 0.416 119 P HA 0.116 nan 4.420 nan 0.000 0.274 119 P C -0.829 176.582 177.300 0.185 0.000 1.231 119 P CA -0.399 62.769 63.100 0.114 0.000 0.790 119 P CB 0.598 32.366 31.700 0.113 0.000 0.951 120 E N 0.289 120.551 120.200 0.103 0.000 2.418 120 E HA 0.362 5.060 4.350 0.579 0.000 0.261 120 E C 0.847 177.481 176.600 0.058 0.000 1.070 120 E CA 0.492 56.947 56.400 0.091 0.000 0.931 120 E CB -0.101 29.630 29.700 0.051 0.000 0.954 120 E HN 0.800 nan 8.360 nan 0.000 0.439 121 G N 1.410 110.225 108.800 0.025 0.000 2.409 121 G HA2 -0.160 4.147 3.960 0.579 0.000 0.421 121 G HA3 -0.160 4.147 3.960 0.579 0.000 0.421 121 G C -1.020 173.772 174.900 -0.181 0.000 1.259 121 G CA -0.443 44.617 45.100 -0.067 0.000 1.011 121 G HN 0.671 nan 8.290 nan 0.000 0.497 122 E N 0.026 120.078 120.200 -0.246 0.000 2.343 122 E HA 0.651 5.348 4.350 0.579 0.000 0.269 122 E C -0.685 175.606 176.600 -0.514 0.000 1.047 122 E CA -0.594 55.670 56.400 -0.227 0.000 0.874 122 E CB 0.961 30.602 29.700 -0.098 0.000 1.033 122 E HN 0.613 nan 8.360 nan 0.000 0.409 123 H N 1.375 120.510 119.070 0.108 0.000 2.894 123 H HA 0.220 5.127 4.556 0.585 0.000 0.367 123 H C -0.831 174.642 175.328 0.242 0.000 1.144 123 H CA -0.785 55.385 56.048 0.203 0.000 1.180 123 H CB 1.788 31.768 29.762 0.364 0.000 1.758 123 H HN 0.572 nan 8.280 nan 0.000 0.541 124 Q N 1.562 121.531 119.800 0.282 0.000 2.235 124 Q HA 0.479 5.166 4.340 0.579 0.000 0.256 124 Q C -1.067 175.020 176.000 0.144 0.000 0.951 124 Q CA -0.847 55.113 55.803 0.262 0.000 0.890 124 Q CB 2.499 31.427 28.738 0.316 0.000 1.279 124 Q HN 0.627 nan 8.270 nan 0.000 0.444 125 Y N -1.585 118.764 120.300 0.082 0.000 2.750 125 Y HA 0.725 5.614 4.550 0.564 0.000 0.335 125 Y C -1.645 174.336 175.900 0.135 0.000 1.252 125 Y CA -1.194 56.834 58.100 -0.120 0.000 1.064 125 Y CB 1.568 39.942 38.460 -0.145 0.000 1.321 125 Y HN 0.555 nan 8.280 nan 0.000 0.451 126 K N 0.342 120.813 120.400 0.117 0.000 2.571 126 K HA 0.652 5.320 4.320 0.579 0.000 0.289 126 K C -2.286 174.309 176.600 -0.008 0.000 1.028 126 K CA -0.726 55.656 56.287 0.158 0.000 0.895 126 K CB 1.970 34.753 32.500 0.473 0.000 1.534 126 K HN 0.604 nan 8.250 nan 0.000 0.421 127 F N 0.858 120.972 119.950 0.273 0.000 2.507 127 F HA 0.519 5.162 4.527 0.193 0.000 0.327 127 F C -0.499 175.271 175.800 -0.051 0.000 1.068 127 F CA -0.708 57.297 58.000 0.008 0.000 0.965 127 F CB 1.246 39.983 39.000 -0.437 0.000 1.192 127 F HN 0.271 nan 8.300 nan 0.000 0.476 128 F N 2.827 122.669 119.950 -0.179 0.000 2.366 128 F HA 0.636 5.494 4.527 0.551 0.000 0.366 128 F C -1.156 174.479 175.800 -0.276 0.000 1.096 128 F CA -0.979 56.777 58.000 -0.408 0.000 1.060 128 F CB 0.686 39.305 39.000 -0.636 0.000 1.282 128 F HN 0.081 nan 8.300 nan 0.000 0.450 129 V N 5.433 124.977 119.914 -0.617 0.000 2.378 129 V HA 0.235 4.702 4.120 0.579 0.000 0.288 129 V C -0.579 175.220 176.094 -0.491 0.000 1.016 129 V CA -1.052 60.917 62.300 -0.551 0.000 0.840 129 V CB 1.243 32.715 31.823 -0.584 0.000 0.994 129 V HN 0.673 nan 8.190 nan 0.000 0.431 130 D N 4.719 124.895 120.400 -0.375 0.000 2.720 130 D HA -0.209 4.778 4.640 0.579 0.000 0.229 130 D C 1.308 177.379 176.300 -0.381 0.000 1.198 130 D CA 1.636 55.473 54.000 -0.271 0.000 0.639 130 D CB -0.909 39.792 40.800 -0.165 0.000 1.003 130 D HN 1.390 nan 8.370 nan 0.000 0.411 131 G N -0.590 107.793 108.800 -0.695 0.000 2.175 131 G HA2 -0.285 4.023 3.960 0.579 0.000 0.244 131 G HA3 -0.285 4.023 3.960 0.579 0.000 0.244 131 G C 0.019 174.337 174.900 -0.969 0.000 0.982 131 G CA 0.096 44.765 45.100 -0.718 0.000 0.641 131 G HN 0.432 nan 8.290 nan 0.000 0.527 132 Q N -0.955 118.186 119.800 -1.097 0.000 2.323 132 Q HA 0.427 5.114 4.340 0.579 0.000 0.271 132 Q C -0.832 174.905 176.000 -0.439 0.000 1.048 132 Q CA -0.782 54.701 55.803 -0.532 0.000 0.792 132 Q CB 1.472 30.067 28.738 -0.238 0.000 1.280 132 Q HN 0.344 nan 8.270 nan 0.000 0.441 133 W N 2.080 123.360 121.300 -0.033 0.000 2.303 133 W HA 0.237 5.252 4.660 0.593 0.000 0.318 133 W C 0.143 176.697 176.519 0.058 0.000 1.362 133 W CA 0.465 57.884 57.345 0.124 0.000 1.234 133 W CB 0.895 30.462 29.460 0.178 0.000 1.248 133 W HN 0.284 nan 8.180 nan 0.000 0.546 134 T N 3.005 117.746 114.554 0.312 0.000 2.952 134 T HA 0.167 4.865 4.350 0.579 0.000 0.305 134 T C -0.412 174.498 174.700 0.349 0.000 1.064 134 T CA -0.902 61.326 62.100 0.214 0.000 1.008 134 T CB 1.177 70.061 68.868 0.027 0.000 1.078 134 T HN 0.415 nan 8.240 nan 0.000 0.459 135 H N 0.773 120.044 119.070 0.334 0.000 2.517 135 H HA 0.566 5.468 4.556 0.577 0.000 0.346 135 H C -1.181 174.479 175.328 0.553 0.000 1.222 135 H CA -0.647 55.638 56.048 0.395 0.000 1.314 135 H CB 1.230 31.124 29.762 0.220 0.000 1.609 135 H HN 0.462 nan 8.280 nan 0.000 0.571 136 D N 1.960 122.765 120.400 0.675 0.000 2.359 136 D HA 0.136 5.123 4.640 0.579 0.000 0.230 136 D C -1.688 174.851 176.300 0.399 0.000 1.118 136 D CA -2.650 51.675 54.000 0.543 0.000 0.844 136 D CB 1.380 42.596 40.800 0.693 0.000 1.059 136 D HN 0.336 nan 8.370 nan 0.000 0.493 137 P HA 0.004 nan 4.420 nan 0.000 0.242 137 P C 0.440 177.850 177.300 0.184 0.000 1.197 137 P CA 0.273 63.516 63.100 0.239 0.000 0.765 137 P CB 0.446 32.214 31.700 0.114 0.000 0.936 138 S N -1.145 114.657 115.700 0.170 0.000 2.540 138 S HA 0.127 4.944 4.470 0.579 0.000 0.218 138 S C 0.671 175.382 174.600 0.186 0.000 0.977 138 S CA -0.045 58.239 58.200 0.140 0.000 0.918 138 S CB 0.251 63.502 63.200 0.086 0.000 0.806 138 S HN 0.136 nan 8.310 nan 0.000 0.496 139 E N 1.815 122.165 120.200 0.250 0.000 2.235 139 E HA 0.425 5.123 4.350 0.579 0.000 0.265 139 E C -2.841 173.879 176.600 0.199 0.000 0.940 139 E CA -2.597 53.961 56.400 0.264 0.000 0.819 139 E CB 0.569 30.502 29.700 0.389 0.000 1.206 139 E HN -0.037 nan 8.360 nan 0.000 0.409 140 P HA 0.092 nan 4.420 nan 0.000 0.268 140 P C -0.365 176.974 177.300 0.064 0.000 1.208 140 P CA 0.303 63.465 63.100 0.103 0.000 0.777 140 P CB 0.310 32.066 31.700 0.094 0.000 0.875 141 I N -1.466 119.115 120.570 0.018 0.000 3.002 141 I HA 0.840 5.357 4.170 0.579 0.000 0.310 141 I C -0.997 175.092 176.117 -0.047 0.000 1.087 141 I CA -1.287 59.983 61.300 -0.050 0.000 1.017 141 I CB 2.393 40.304 38.000 -0.148 0.000 1.226 141 I HN 0.134 nan 8.210 nan 0.000 0.443 142 V N 1.470 121.343 119.914 -0.068 0.000 3.087 142 V HA 0.498 4.965 4.120 0.579 0.000 0.306 142 V C -0.572 175.474 176.094 -0.079 0.000 1.187 142 V CA -0.131 62.136 62.300 -0.054 0.000 0.999 142 V CB 2.791 34.599 31.823 -0.024 0.000 1.049 142 V HN 0.960 nan 8.190 nan 0.000 0.431 143 T N 4.037 118.547 114.554 -0.073 0.000 2.743 143 T HA 0.426 5.124 4.350 0.579 0.000 0.293 143 T C 0.259 174.905 174.700 -0.090 0.000 0.945 143 T CA 0.268 62.314 62.100 -0.089 0.000 1.030 143 T CB 0.857 69.678 68.868 -0.077 0.000 0.912 143 T HN 1.066 nan 8.240 nan 0.000 0.483 144 S N 3.508 119.133 115.700 -0.126 0.000 2.634 144 S HA 0.126 4.944 4.470 0.579 0.000 0.261 144 S C 1.214 175.734 174.600 -0.132 0.000 1.271 144 S CA -0.663 57.453 58.200 -0.140 0.000 0.985 144 S CB 0.643 63.703 63.200 -0.235 0.000 0.968 144 S HN 0.555 nan 8.310 nan 0.000 0.568 145 Q N -0.490 119.234 119.800 -0.128 0.000 2.369 145 Q HA 0.056 4.744 4.340 0.579 0.000 0.206 145 Q C 1.665 177.586 176.000 -0.132 0.000 0.963 145 Q CA 0.414 56.151 55.803 -0.109 0.000 0.894 145 Q CB -0.627 28.058 28.738 -0.088 0.000 0.965 145 Q HN 0.730 nan 8.270 nan 0.000 0.475 146 L N -0.002 121.111 121.223 -0.184 0.000 2.478 146 L HA 0.123 4.810 4.340 0.579 0.000 0.223 146 L C 0.657 177.422 176.870 -0.174 0.000 1.140 146 L CA 1.562 56.282 54.840 -0.199 0.000 0.842 146 L CB -0.217 41.670 42.059 -0.286 0.000 0.953 146 L HN 0.325 nan 8.230 nan 0.000 0.452 147 G N 0.053 108.758 108.800 -0.159 0.000 2.303 147 G HA2 -0.205 4.103 3.960 0.579 0.000 0.260 147 G HA3 -0.205 4.103 3.960 0.579 0.000 0.260 147 G C 0.168 174.978 174.900 -0.150 0.000 1.106 147 G CA 0.408 45.430 45.100 -0.131 0.000 0.900 147 G HN 0.742 nan 8.290 nan 0.000 0.495 148 T N -3.602 110.842 114.554 -0.184 0.000 2.883 148 T HA 0.742 5.440 4.350 0.579 0.000 0.296 148 T C -0.413 174.183 174.700 -0.174 0.000 1.117 148 T CA -0.541 61.439 62.100 -0.199 0.000 1.006 148 T CB 2.747 71.424 68.868 -0.318 0.000 1.191 148 T HN 0.952 nan 8.240 nan 0.000 0.508 149 V N 2.953 122.781 119.914 -0.143 0.000 2.383 149 V HA 0.500 4.968 4.120 0.579 0.000 0.275 149 V C -0.433 175.590 176.094 -0.118 0.000 1.036 149 V CA -0.792 61.415 62.300 -0.154 0.000 0.889 149 V CB 0.837 32.529 31.823 -0.219 0.000 0.985 149 V HN 0.834 nan 8.190 nan 0.000 0.459 150 N N 3.304 121.939 118.700 -0.109 0.000 2.335 150 N HA 0.417 5.504 4.740 0.579 0.000 0.304 150 N C -0.478 174.974 175.510 -0.096 0.000 1.135 150 N CA -0.699 52.328 53.050 -0.039 0.000 0.817 150 N CB 1.430 39.954 38.487 0.062 0.000 1.294 150 N HN 0.625 nan 8.380 nan 0.000 0.497 151 N N 0.010 118.595 118.700 -0.192 0.000 2.453 151 N HA 0.293 5.381 4.740 0.579 0.000 0.253 151 N C -0.542 174.857 175.510 -0.185 0.000 1.252 151 N CA 0.006 52.882 53.050 -0.291 0.000 0.917 151 N CB 0.745 38.806 38.487 -0.711 0.000 1.117 151 N HN 0.456 nan 8.380 nan 0.000 0.442 152 I N 2.074 122.642 120.570 -0.003 0.000 2.512 152 I HA 0.487 5.005 4.170 0.579 0.000 0.287 152 I C -1.458 174.736 176.117 0.129 0.000 1.069 152 I CA -0.651 60.707 61.300 0.097 0.000 1.056 152 I CB 0.928 38.963 38.000 0.058 0.000 1.229 152 I HN 0.502 nan 8.210 nan 0.000 0.429 153 I N 3.833 124.485 120.570 0.136 0.000 3.145 153 I HA 0.750 5.268 4.170 0.579 0.000 0.313 153 I C -0.969 175.083 176.117 -0.107 0.000 1.122 153 I CA -0.772 60.478 61.300 -0.083 0.000 0.987 153 I CB 1.906 39.587 38.000 -0.532 0.000 1.236 153 I HN 0.643 nan 8.210 nan 0.000 0.453 154 Q N 2.105 121.807 119.800 -0.164 0.000 2.347 154 Q HA 0.614 5.301 4.340 0.579 0.000 0.265 154 Q C -1.783 174.233 176.000 0.026 0.000 1.024 154 Q CA -0.634 55.151 55.803 -0.030 0.000 0.731 154 Q CB 1.732 30.487 28.738 0.029 0.000 1.245 154 Q HN 0.709 nan 8.270 nan 0.000 0.472 155 V N 4.903 124.864 119.914 0.079 0.000 2.521 155 V HA 0.175 4.643 4.120 0.579 0.000 0.286 155 V C 0.297 176.473 176.094 0.137 0.000 1.034 155 V CA 0.415 62.818 62.300 0.171 0.000 1.045 155 V CB 0.886 32.822 31.823 0.189 0.000 0.974 155 V HN 0.815 nan 8.190 nan 0.000 0.480 156 K N 3.415 123.901 120.400 0.144 0.000 1.932 156 K HA 0.539 5.206 4.320 0.579 0.000 0.262 156 K C 0.312 176.947 176.600 0.058 0.000 0.987 156 K CA -0.893 55.448 56.287 0.090 0.000 1.217 156 K CB 0.704 33.259 32.500 0.091 0.000 2.659 156 K HN 0.340 nan 8.250 nan 0.000 0.982 157 K N 1.417 121.842 120.400 0.042 0.000 2.577 157 K HA 0.182 4.850 4.320 0.579 0.000 0.210 157 K C -0.690 175.918 176.600 0.013 0.000 1.048 157 K CA 0.189 56.489 56.287 0.023 0.000 1.188 157 K CB 0.697 33.210 32.500 0.021 0.000 0.910 157 K HN 0.334 nan 8.250 nan 0.000 0.483 158 T N 1.197 115.757 114.554 0.010 0.000 2.829 158 T HA 0.204 4.902 4.350 0.579 0.000 0.280 158 T C -0.655 174.023 174.700 -0.036 0.000 0.999 158 T CA -0.858 61.240 62.100 -0.003 0.000 0.983 158 T CB 1.758 70.622 68.868 -0.008 0.000 0.968 158 T HN 0.005 nan 8.240 nan 0.000 0.446 159 D N 1.599 121.983 120.400 -0.028 0.000 2.304 159 D HA 0.356 5.343 4.640 0.579 0.000 0.250 159 D C 0.437 176.740 176.300 0.005 0.000 1.107 159 D CA -0.457 53.471 54.000 -0.121 0.000 0.885 159 D CB 0.221 40.989 40.800 -0.054 0.000 1.192 159 D HN 0.635 nan 8.370 nan 0.000 0.436 160 F N -0.877 119.031 119.950 -0.071 0.000 3.057 160 F HA -0.247 4.622 4.527 0.570 0.000 0.287 160 F C 0.903 176.604 175.800 -0.166 0.000 0.834 160 F CA 0.294 58.233 58.000 -0.101 0.000 1.147 160 F CB -1.697 37.258 39.000 -0.074 0.000 1.245 160 F HN 0.388 nan 8.300 nan 0.000 0.509 161 E N 0.968 121.093 120.200 -0.125 0.000 2.442 161 E HA 0.301 4.999 4.350 0.579 0.000 0.262 161 E C -0.325 175.952 176.600 -0.538 0.000 1.004 161 E CA -0.139 56.057 56.400 -0.339 0.000 0.928 161 E CB 0.786 30.222 29.700 -0.439 0.000 0.937 161 E HN 0.144 nan 8.360 nan 0.000 0.446 162 V N 5.978 125.557 119.914 -0.559 0.000 2.370 162 V HA 0.326 4.793 4.120 0.579 0.000 0.279 162 V C -0.339 175.372 176.094 -0.639 0.000 1.029 162 V CA -0.286 61.741 62.300 -0.456 0.000 0.870 162 V CB 0.394 32.097 31.823 -0.201 0.000 0.984 162 V HN 0.553 nan 8.190 nan 0.000 0.451 163 F N 0.000 119.813 119.950 -0.228 0.000 2.286 163 F HA 0.000 4.864 4.527 0.561 0.000 0.279 163 F CA 0.000 57.919 58.000 -0.135 0.000 1.383 163 F CB 0.000 38.768 39.000 -0.387 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574