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 3q2s_1_D DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPVN KQFLSQFEMQ SR 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 0.000 176.096 176.117 -0.034 0.000 1.063 81 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 81 I CB 0.000 37.989 38.000 -0.017 0.000 1.214 82 A N 4.169 126.963 122.820 -0.043 0.000 2.605 82 A HA 0.943 5.261 4.320 -0.003 0.000 0.294 82 A C -2.014 175.513 177.584 -0.095 0.000 1.062 82 A CA -0.467 51.522 52.037 -0.079 0.000 0.682 82 A CB 1.552 20.496 19.000 -0.092 0.000 1.278 82 A HN 0.516 nan 8.150 nan 0.000 0.410 83 L N -0.707 120.433 121.223 -0.139 0.000 2.192 83 L HA 0.642 4.980 4.340 -0.003 0.000 0.250 83 L C -1.250 175.493 176.870 -0.212 0.000 1.114 83 L CA -0.383 54.390 54.840 -0.112 0.000 1.065 83 L CB 0.873 42.904 42.059 -0.047 0.000 1.609 83 L HN 0.825 nan 8.230 nan 0.000 0.495 84 Y N 1.491 121.834 120.300 0.072 0.000 2.400 84 Y HA 0.414 4.963 4.550 -0.003 0.000 0.335 84 Y C -0.202 175.774 175.900 0.127 0.000 1.066 84 Y CA -0.686 57.521 58.100 0.178 0.000 1.285 84 Y CB 1.310 39.981 38.460 0.351 0.000 1.103 84 Y HN 0.135 nan 8.280 nan 0.000 0.490 85 I N 2.628 123.282 120.570 0.140 0.000 2.365 85 I HA 0.708 4.876 4.170 -0.003 0.000 0.291 85 I C 0.586 176.633 176.117 -0.116 0.000 1.004 85 I CA -0.131 61.184 61.300 0.024 0.000 1.311 85 I CB 0.724 38.703 38.000 -0.034 0.000 1.401 85 I HN 0.691 nan 8.210 nan 0.000 0.491 86 G N 3.708 112.376 108.800 -0.221 0.000 2.815 86 G HA2 0.249 4.207 3.960 -0.003 0.000 0.305 86 G HA3 0.249 4.207 3.960 -0.003 0.000 0.305 86 G C -0.085 174.736 174.900 -0.132 0.000 1.277 86 G CA -0.675 44.170 45.100 -0.425 0.000 0.795 86 G HN 0.765 nan 8.290 nan 0.000 0.528 87 N N -1.236 117.418 118.700 -0.076 0.000 2.740 87 N HA -0.188 4.551 4.740 -0.003 0.000 0.248 87 N C -0.515 174.987 175.510 -0.012 0.000 1.062 87 N CA 0.692 53.758 53.050 0.027 0.000 0.704 87 N CB -1.025 37.514 38.487 0.088 0.000 0.968 87 N HN 0.581 nan 8.380 nan 0.000 0.547 88 L N -1.775 119.429 121.223 -0.032 0.000 2.301 88 L HA 0.674 5.012 4.340 -0.003 0.000 0.264 88 L C 0.997 177.767 176.870 -0.167 0.000 1.016 88 L CA -0.818 53.969 54.840 -0.088 0.000 0.821 88 L CB 0.394 42.419 42.059 -0.056 0.000 1.346 88 L HN 0.107 nan 8.230 nan 0.000 0.429 89 T N -2.053 112.253 114.554 -0.413 0.000 2.802 89 T HA 0.099 4.448 4.350 -0.003 0.000 0.305 89 T C 0.863 175.203 174.700 -0.600 0.000 1.053 89 T CA -0.073 61.530 62.100 -0.827 0.000 1.058 89 T CB 0.443 68.057 68.868 -2.089 0.000 0.988 89 T HN 0.905 nan 8.240 nan 0.000 0.539 90 W N 0.829 121.938 121.300 -0.319 0.000 3.077 90 W HA 0.182 4.840 4.660 -0.003 0.000 0.245 90 W C 0.383 176.925 176.519 0.037 0.000 1.316 90 W CA -0.692 56.620 57.345 -0.054 0.000 1.537 90 W CB -0.943 28.566 29.460 0.082 0.000 1.131 90 W HN 0.918 nan 8.180 nan 0.000 0.695 91 W N 0.702 121.851 121.300 -0.251 0.000 2.870 91 W HA 0.440 5.099 4.660 -0.003 0.000 0.358 91 W C -0.211 176.239 176.519 -0.116 0.000 1.043 91 W CA -0.917 56.307 57.345 -0.202 0.000 1.692 91 W CB -0.930 28.204 29.460 -0.543 0.000 1.100 91 W HN -0.418 nan 8.180 nan 0.000 0.557 92 T N 3.257 117.655 114.554 -0.260 0.000 2.840 92 T HA 0.103 4.452 4.350 -0.003 0.000 0.276 92 T C 1.090 175.791 174.700 0.001 0.000 0.912 92 T CA 0.946 63.033 62.100 -0.022 0.000 1.116 92 T CB -0.110 68.744 68.868 -0.023 0.000 0.895 92 T HN 0.286 nan 8.240 nan 0.000 0.570 93 T N 1.162 115.749 114.554 0.055 0.000 2.619 93 T HA 0.004 4.352 4.350 -0.003 0.000 0.330 93 T C 1.424 176.177 174.700 0.088 0.000 1.037 93 T CA -0.023 62.074 62.100 -0.005 0.000 1.005 93 T CB 0.563 69.460 68.868 0.048 0.000 1.084 93 T HN 0.583 nan 8.240 nan 0.000 0.521 94 D N -0.268 120.200 120.400 0.113 0.000 2.144 94 D HA -0.090 4.548 4.640 -0.003 0.000 0.207 94 D C 1.753 178.137 176.300 0.139 0.000 0.970 94 D CA 0.919 55.077 54.000 0.264 0.000 0.853 94 D CB -0.632 40.337 40.800 0.281 0.000 1.007 94 D HN 0.819 nan 8.370 nan 0.000 0.469 95 E N 1.173 121.424 120.200 0.086 0.000 2.065 95 E HA -0.223 4.125 4.350 -0.003 0.000 0.201 95 E C 1.643 178.276 176.600 0.055 0.000 1.016 95 E CA 1.782 58.215 56.400 0.054 0.000 0.818 95 E CB -0.204 29.519 29.700 0.038 0.000 0.749 95 E HN 0.497 nan 8.360 nan 0.000 0.453 96 D N 0.580 121.021 120.400 0.068 0.000 2.392 96 D HA -0.133 4.505 4.640 -0.003 0.000 0.228 96 D C 1.756 178.076 176.300 0.032 0.000 1.003 96 D CA 0.405 54.438 54.000 0.055 0.000 0.917 96 D CB -0.149 40.703 40.800 0.086 0.000 0.890 96 D HN 0.246 nan 8.370 nan 0.000 0.532 97 L N -0.169 121.090 121.223 0.061 0.000 2.145 97 L HA -0.046 4.292 4.340 -0.003 0.000 0.201 97 L C 1.995 178.884 176.870 0.031 0.000 1.075 97 L CA 0.966 55.833 54.840 0.045 0.000 0.773 97 L CB -0.447 41.667 42.059 0.091 0.000 0.936 97 L HN -0.074 nan 8.230 nan 0.000 0.451 98 T N -0.411 114.167 114.554 0.040 0.000 2.685 98 T HA -0.305 4.043 4.350 -0.003 0.000 0.268 98 T C 1.615 176.347 174.700 0.054 0.000 1.034 98 T CA 1.934 64.053 62.100 0.033 0.000 1.149 98 T CB -0.264 68.617 68.868 0.021 0.000 0.860 98 T HN 0.421 nan 8.240 nan 0.000 0.449 99 E N 0.435 120.666 120.200 0.052 0.000 2.409 99 E HA -0.004 4.344 4.350 -0.003 0.000 0.198 99 E C 2.125 178.777 176.600 0.086 0.000 1.024 99 E CA 0.581 57.035 56.400 0.090 0.000 0.861 99 E CB -0.077 29.661 29.700 0.063 0.000 0.788 99 E HN 0.536 nan 8.360 nan 0.000 0.521 100 A N 0.463 123.306 122.820 0.038 0.000 1.935 100 A HA -0.052 4.266 4.320 -0.003 0.000 0.214 100 A C 2.266 179.856 177.584 0.011 0.000 1.178 100 A CA 0.988 53.029 52.037 0.007 0.000 0.640 100 A CB -0.357 18.629 19.000 -0.023 0.000 0.825 100 A HN 0.270 nan 8.150 nan 0.000 0.447 101 V N -2.215 117.716 119.914 0.028 0.000 2.591 101 V HA -0.111 4.007 4.120 -0.003 0.000 0.249 101 V C 2.120 178.241 176.094 0.045 0.000 1.053 101 V CA 2.355 64.669 62.300 0.023 0.000 1.068 101 V CB -1.309 30.526 31.823 0.020 0.000 0.689 101 V HN 0.688 nan 8.190 nan 0.000 0.462 102 H N 0.899 119.962 119.070 -0.012 0.000 2.567 102 H HA 0.089 4.643 4.556 -0.003 0.000 0.276 102 H C 1.863 177.186 175.328 -0.009 0.000 1.016 102 H CA 1.341 57.384 56.048 -0.009 0.000 1.186 102 H CB -0.150 29.609 29.762 -0.006 0.000 1.351 102 H HN 0.525 nan 8.280 nan 0.000 0.605 103 S N -0.531 115.098 115.700 -0.118 0.000 2.456 103 S HA 0.036 4.504 4.470 -0.003 0.000 0.224 103 S C 1.395 175.922 174.600 -0.121 0.000 1.035 103 S CA 0.272 58.380 58.200 -0.152 0.000 0.940 103 S CB 0.169 63.328 63.200 -0.068 0.000 0.799 103 S HN 0.253 nan 8.310 nan 0.000 0.508 104 L N 1.398 122.576 121.223 -0.075 0.000 2.599 104 L HA 0.293 4.631 4.340 -0.003 0.000 0.230 104 L C 1.379 178.214 176.870 -0.059 0.000 1.141 104 L CA 0.316 55.123 54.840 -0.055 0.000 0.877 104 L CB -1.733 40.307 42.059 -0.032 0.000 1.009 104 L HN 0.397 nan 8.230 nan 0.000 0.447 105 G N 0.090 108.837 108.800 -0.088 0.000 2.392 105 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.290 105 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.290 105 G C 0.784 175.677 174.900 -0.011 0.000 1.032 105 G CA 0.564 45.623 45.100 -0.069 0.000 1.269 105 G HN 0.333 nan 8.290 nan 0.000 0.511 106 V N -2.989 116.935 119.914 0.016 0.000 2.870 106 V HA 0.338 4.456 4.120 -0.003 0.000 0.232 106 V C 1.691 177.806 176.094 0.034 0.000 1.161 106 V CA 1.301 63.612 62.300 0.018 0.000 1.204 106 V CB -0.404 31.424 31.823 0.009 0.000 1.003 106 V HN 0.917 nan 8.190 nan 0.000 0.499 107 N N 0.615 119.346 118.700 0.051 0.000 2.909 107 N HA -0.203 4.535 4.740 -0.003 0.000 0.242 107 N C 0.433 175.954 175.510 0.019 0.000 0.975 107 N CA 1.347 54.425 53.050 0.046 0.000 0.921 107 N CB -1.678 36.844 38.487 0.059 0.000 1.112 107 N HN 0.704 nan 8.380 nan 0.000 0.581 108 D N 0.976 121.382 120.400 0.010 0.000 2.271 108 D HA 0.060 4.698 4.640 -0.003 0.000 0.206 108 D C 1.045 177.341 176.300 -0.008 0.000 0.967 108 D CA 0.006 54.006 54.000 -0.000 0.000 0.867 108 D CB -0.032 40.766 40.800 -0.003 0.000 0.960 108 D HN 0.524 nan 8.370 nan 0.000 0.509 109 I N 0.466 121.030 120.570 -0.009 0.000 3.114 109 I HA -0.176 3.992 4.170 -0.003 0.000 0.320 109 I C 1.126 177.231 176.117 -0.020 0.000 1.230 109 I CA 0.075 61.363 61.300 -0.019 0.000 1.440 109 I CB -0.207 37.782 38.000 -0.018 0.000 1.334 109 I HN -0.223 nan 8.210 nan 0.000 0.532 110 L N 3.496 124.703 121.223 -0.027 0.000 2.262 110 L HA 0.355 4.693 4.340 -0.003 0.000 0.197 110 L C 1.159 178.012 176.870 -0.029 0.000 1.073 110 L CA 1.456 56.281 54.840 -0.025 0.000 0.800 110 L CB -0.179 41.865 42.059 -0.025 0.000 0.987 110 L HN 0.708 nan 8.230 nan 0.000 0.470 111 E N -0.864 119.311 120.200 -0.041 0.000 2.392 111 E HA 0.541 4.889 4.350 -0.003 0.000 0.269 111 E C -1.266 175.292 176.600 -0.070 0.000 0.924 111 E CA -0.498 55.873 56.400 -0.048 0.000 0.784 111 E CB 2.753 32.421 29.700 -0.053 0.000 1.292 111 E HN -0.097 nan 8.360 nan 0.000 0.447 112 I N 2.287 122.813 120.570 -0.073 0.000 2.586 112 I HA 0.141 4.310 4.170 -0.003 0.000 0.281 112 I C -0.713 175.335 176.117 -0.116 0.000 1.145 112 I CA -0.734 60.491 61.300 -0.124 0.000 1.073 112 I CB 1.669 39.608 38.000 -0.103 0.000 1.238 112 I HN 0.110 nan 8.210 nan 0.000 0.461 113 K N 5.698 125.984 120.400 -0.190 0.000 2.130 113 K HA 0.610 4.929 4.320 -0.003 0.000 0.268 113 K C -1.489 174.912 176.600 -0.331 0.000 0.983 113 K CA 0.138 56.304 56.287 -0.202 0.000 0.893 113 K CB 0.919 33.260 32.500 -0.265 0.000 1.066 113 K HN 0.206 nan 8.250 nan 0.000 0.450 114 F N 2.675 122.455 119.950 -0.283 0.000 2.483 114 F HA 0.479 5.005 4.527 -0.003 0.000 0.329 114 F C -0.303 175.209 175.800 -0.481 0.000 1.064 114 F CA -0.530 57.306 58.000 -0.275 0.000 0.986 114 F CB 1.061 39.977 39.000 -0.141 0.000 1.218 114 F HN 0.366 nan 8.300 nan 0.000 0.484 115 F N 1.351 121.173 119.950 -0.214 0.000 2.415 115 F HA 0.416 4.941 4.527 -0.003 0.000 0.348 115 F C -0.010 175.722 175.800 -0.113 0.000 1.119 115 F CA -0.501 57.329 58.000 -0.283 0.000 1.069 115 F CB 1.015 39.551 39.000 -0.774 0.000 1.124 115 F HN 0.420 nan 8.300 nan 0.000 0.472 116 E N 1.030 121.292 120.200 0.103 0.000 2.433 116 E HA 0.461 4.810 4.350 -0.003 0.000 0.273 116 E C -1.588 175.062 176.600 0.083 0.000 0.950 116 E CA -1.365 55.082 56.400 0.078 0.000 0.796 116 E CB 1.119 30.835 29.700 0.028 0.000 1.330 116 E HN 0.283 nan 8.360 nan 0.000 0.455 117 N N 1.366 120.099 118.700 0.056 0.000 2.401 117 N HA 0.141 4.879 4.740 -0.003 0.000 0.255 117 N C 0.462 175.988 175.510 0.026 0.000 1.110 117 N CA -0.181 52.897 53.050 0.046 0.000 0.949 117 N CB 0.807 39.309 38.487 0.025 0.000 1.110 117 N HN 0.461 nan 8.380 nan 0.000 0.490 118 R N 1.767 122.287 120.500 0.033 0.000 2.113 118 R HA -0.231 4.107 4.340 -0.003 0.000 0.244 118 R C 1.692 177.997 176.300 0.008 0.000 1.142 118 R CA 1.852 57.964 56.100 0.020 0.000 0.953 118 R CB -0.403 29.913 30.300 0.026 0.000 0.860 118 R HN 0.632 nan 8.270 nan 0.000 0.438 119 A N 1.985 124.811 122.820 0.009 0.000 1.927 119 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 119 A C 1.584 179.161 177.584 -0.012 0.000 1.185 119 A CA 2.263 54.300 52.037 -0.000 0.000 0.639 119 A CB -0.383 18.617 19.000 0.000 0.000 0.820 119 A HN 0.622 nan 8.150 nan 0.000 0.451 120 N N -4.380 114.308 118.700 -0.019 0.000 2.082 120 N HA 0.278 5.016 4.740 -0.003 0.000 0.228 120 N C 0.849 176.336 175.510 -0.039 0.000 1.341 120 N CA 1.217 54.246 53.050 -0.034 0.000 0.873 120 N CB -0.187 38.268 38.487 -0.053 0.000 1.137 120 N HN 0.976 nan 8.380 nan 0.000 0.505 121 G N 0.218 109.002 108.800 -0.026 0.000 2.179 121 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.260 121 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.260 121 G C -0.237 174.644 174.900 -0.032 0.000 0.977 121 G CA 0.411 45.496 45.100 -0.025 0.000 0.641 121 G HN 0.654 nan 8.290 nan 0.000 0.533 122 Q N 0.658 120.431 119.800 -0.046 0.000 2.394 122 Q HA 0.483 4.821 4.340 -0.003 0.000 0.248 122 Q C 0.436 176.441 176.000 0.009 0.000 0.992 122 Q CA 0.295 56.063 55.803 -0.059 0.000 0.888 122 Q CB 0.678 29.329 28.738 -0.146 0.000 1.257 122 Q HN 0.285 nan 8.270 nan 0.000 0.462 123 S N 1.826 117.562 115.700 0.060 0.000 2.528 123 S HA 0.112 4.580 4.470 -0.003 0.000 0.277 123 S C 0.588 175.289 174.600 0.169 0.000 1.297 123 S CA -0.239 58.026 58.200 0.110 0.000 1.052 123 S CB 0.535 63.797 63.200 0.103 0.000 0.917 123 S HN 0.604 nan 8.310 nan 0.000 0.492 124 K N 3.122 123.629 120.400 0.178 0.000 2.439 124 K HA 0.095 4.413 4.320 -0.003 0.000 0.197 124 K C 1.146 177.933 176.600 0.311 0.000 1.041 124 K CA 0.601 57.036 56.287 0.247 0.000 0.970 124 K CB -0.102 32.588 32.500 0.318 0.000 0.773 124 K HN 0.954 nan 8.250 nan 0.000 0.479 125 G N 1.740 110.699 108.800 0.264 0.000 2.164 125 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.212 125 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.212 125 G C -0.325 174.717 174.900 0.237 0.000 1.031 125 G CA 0.026 45.263 45.100 0.228 0.000 0.730 125 G HN 0.349 nan 8.290 nan 0.000 0.501 126 F N -2.322 117.659 119.950 0.052 0.000 2.725 126 F HA 0.775 5.300 4.527 -0.003 0.000 0.311 126 F C -0.781 175.066 175.800 0.080 0.000 1.121 126 F CA -0.907 56.996 58.000 -0.161 0.000 0.978 126 F CB 0.552 39.158 39.000 -0.657 0.000 1.274 126 F HN 1.074 nan 8.300 nan 0.000 0.440 127 A N 3.560 126.320 122.820 -0.100 0.000 2.475 127 A HA 0.718 5.036 4.320 -0.003 0.000 0.301 127 A C -2.032 175.607 177.584 0.091 0.000 1.059 127 A CA -0.934 50.985 52.037 -0.197 0.000 0.710 127 A CB 1.837 20.213 19.000 -1.041 0.000 1.288 127 A HN 1.273 nan 8.150 nan 0.000 0.408 128 L N 3.029 124.368 121.223 0.192 0.000 2.315 128 L HA 0.572 4.910 4.340 -0.003 0.000 0.283 128 L C -0.626 176.120 176.870 -0.206 0.000 1.089 128 L CA -0.462 54.314 54.840 -0.107 0.000 0.833 128 L CB 0.850 42.864 42.059 -0.077 0.000 1.170 128 L HN 0.600 nan 8.230 nan 0.000 0.442 129 V N 5.766 125.559 119.914 -0.201 0.000 2.398 129 V HA 0.680 4.798 4.120 -0.003 0.000 0.286 129 V C 0.435 176.452 176.094 -0.129 0.000 1.026 129 V CA -0.163 62.034 62.300 -0.171 0.000 0.868 129 V CB 1.497 33.229 31.823 -0.152 0.000 0.982 129 V HN 0.830 nan 8.190 nan 0.000 0.443 130 G N 5.233 113.969 108.800 -0.106 0.000 2.333 130 G HA2 0.529 4.487 3.960 -0.003 0.000 0.290 130 G HA3 0.529 4.487 3.960 -0.003 0.000 0.290 130 G C -0.802 174.064 174.900 -0.057 0.000 1.150 130 G CA -0.119 44.935 45.100 -0.077 0.000 0.895 130 G HN 1.071 nan 8.290 nan 0.000 0.444 131 V N 2.334 122.220 119.914 -0.048 0.000 2.960 131 V HA 0.836 4.954 4.120 -0.003 0.000 0.315 131 V C 0.910 176.989 176.094 -0.025 0.000 1.087 131 V CA -0.006 62.274 62.300 -0.034 0.000 0.982 131 V CB 2.293 34.097 31.823 -0.032 0.000 1.039 131 V HN 0.783 nan 8.190 nan 0.000 0.437 132 G N 2.079 110.868 108.800 -0.018 0.000 3.159 132 G HA2 0.221 4.179 3.960 -0.003 0.000 0.232 132 G HA3 0.221 4.179 3.960 -0.003 0.000 0.232 132 G C 0.345 175.239 174.900 -0.010 0.000 1.116 132 G CA 0.677 45.769 45.100 -0.014 0.000 0.767 132 G HN 0.823 nan 8.290 nan 0.000 0.547 133 S N -0.114 115.580 115.700 -0.011 0.000 2.552 133 S HA 0.309 4.777 4.470 -0.003 0.000 0.314 133 S C 0.761 175.356 174.600 -0.009 0.000 1.099 133 S CA -0.465 57.730 58.200 -0.008 0.000 1.070 133 S CB 1.908 65.105 63.200 -0.006 0.000 0.998 133 S HN 0.303 nan 8.310 nan 0.000 0.474 134 E N 4.344 124.540 120.200 -0.007 0.000 2.110 134 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 134 E C 1.904 178.500 176.600 -0.006 0.000 0.988 134 E CA 1.414 57.810 56.400 -0.006 0.000 0.804 134 E CB -0.183 29.515 29.700 -0.003 0.000 0.745 134 E HN 0.821 nan 8.360 nan 0.000 0.458 135 A N 1.051 123.868 122.820 -0.005 0.000 1.841 135 A HA -0.256 4.062 4.320 -0.003 0.000 0.216 135 A C 2.397 179.976 177.584 -0.007 0.000 1.199 135 A CA 2.599 54.632 52.037 -0.005 0.000 0.621 135 A CB -1.215 17.782 19.000 -0.004 0.000 0.835 135 A HN 0.473 nan 8.150 nan 0.000 0.445 136 S N -0.402 115.294 115.700 -0.007 0.000 2.402 136 S HA -0.216 4.252 4.470 -0.003 0.000 0.233 136 S C 2.033 176.626 174.600 -0.011 0.000 1.030 136 S CA 1.776 59.971 58.200 -0.009 0.000 1.003 136 S CB -1.040 62.155 63.200 -0.007 0.000 0.813 136 S HN 0.616 nan 8.310 nan 0.000 0.477 137 S N 1.695 117.388 115.700 -0.013 0.000 2.413 137 S HA -0.252 4.216 4.470 -0.003 0.000 0.237 137 S C 1.883 176.474 174.600 -0.015 0.000 1.044 137 S CA 1.858 60.048 58.200 -0.016 0.000 1.024 137 S CB -0.538 62.653 63.200 -0.016 0.000 0.829 137 S HN 0.710 nan 8.310 nan 0.000 0.475 138 K N 0.439 120.831 120.400 -0.012 0.000 2.002 138 K HA -0.100 4.218 4.320 -0.003 0.000 0.209 138 K C 2.241 178.833 176.600 -0.012 0.000 1.048 138 K CA 1.434 57.714 56.287 -0.011 0.000 0.930 138 K CB -0.172 32.323 32.500 -0.008 0.000 0.714 138 K HN 0.315 nan 8.250 nan 0.000 0.438 139 K N 0.344 120.736 120.400 -0.012 0.000 2.089 139 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 139 K C 2.057 178.649 176.600 -0.014 0.000 1.048 139 K CA 1.329 57.608 56.287 -0.013 0.000 0.926 139 K CB -0.121 32.371 32.500 -0.013 0.000 0.714 139 K HN 0.118 nan 8.250 nan 0.000 0.448 140 L N 0.594 121.809 121.223 -0.015 0.000 1.988 140 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 140 L C 2.472 179.334 176.870 -0.014 0.000 1.071 140 L CA 1.608 56.439 54.840 -0.015 0.000 0.744 140 L CB -1.216 40.833 42.059 -0.018 0.000 0.893 140 L HN 0.293 nan 8.230 nan 0.000 0.433 141 M N -0.274 119.315 119.600 -0.018 0.000 2.108 141 M HA -0.251 4.227 4.480 -0.003 0.000 0.257 141 M C 1.819 178.109 176.300 -0.016 0.000 1.071 141 M CA 1.721 57.008 55.300 -0.022 0.000 1.093 141 M CB -0.906 31.678 32.600 -0.027 0.000 1.345 141 M HN 0.283 nan 8.290 nan 0.000 0.403 142 D N -0.219 120.173 120.400 -0.013 0.000 2.144 142 D HA 0.050 4.688 4.640 -0.003 0.000 0.207 142 D C 2.197 178.491 176.300 -0.009 0.000 0.970 142 D CA 1.039 55.033 54.000 -0.010 0.000 0.853 142 D CB -0.055 40.739 40.800 -0.010 0.000 1.007 142 D HN 0.304 nan 8.370 nan 0.000 0.469 143 L N 0.433 121.650 121.223 -0.011 0.000 2.208 143 L HA 0.133 4.471 4.340 -0.003 0.000 0.196 143 L C 2.551 179.414 176.870 -0.011 0.000 1.130 143 L CA 0.255 55.088 54.840 -0.011 0.000 0.791 143 L CB -0.829 41.221 42.059 -0.014 0.000 0.969 143 L HN -0.029 nan 8.230 nan 0.000 0.468 144 L N -1.073 120.142 121.223 -0.013 0.000 2.349 144 L HA -0.034 4.305 4.340 -0.003 0.000 0.220 144 L C -1.050 175.814 176.870 -0.010 0.000 1.130 144 L CA 0.765 55.597 54.840 -0.015 0.000 0.791 144 L CB -1.994 40.055 42.059 -0.017 0.000 0.918 144 L HN 0.131 nan 8.230 nan 0.000 0.444 145 P HA -0.050 nan 4.420 nan 0.000 0.301 145 P C 0.468 177.767 177.300 -0.001 0.000 1.560 145 P CA 0.762 63.864 63.100 0.002 0.000 0.784 145 P CB -0.271 31.434 31.700 0.008 0.000 1.715 146 K N -2.026 118.370 120.400 -0.006 0.000 2.590 146 K HA 0.139 4.457 4.320 -0.003 0.000 0.218 146 K C 0.256 176.849 176.600 -0.011 0.000 1.536 146 K CA 0.200 56.483 56.287 -0.006 0.000 1.013 146 K CB 0.553 33.049 32.500 -0.007 0.000 1.265 146 K HN -0.082 nan 8.250 nan 0.000 0.603 147 R N 2.208 122.699 120.500 -0.016 0.000 2.490 147 R HA 0.221 4.559 4.340 -0.003 0.000 0.278 147 R C -0.256 176.027 176.300 -0.028 0.000 1.069 147 R CA -0.056 56.030 56.100 -0.023 0.000 1.080 147 R CB 0.582 30.863 30.300 -0.031 0.000 1.030 147 R HN 0.161 nan 8.270 nan 0.000 0.491 148 E N 4.191 124.374 120.200 -0.029 0.000 2.042 148 E HA 0.063 4.412 4.350 -0.003 0.000 0.260 148 E C 0.928 177.493 176.600 -0.060 0.000 0.975 148 E CA -0.257 56.126 56.400 -0.028 0.000 0.799 148 E CB 0.952 30.647 29.700 -0.008 0.000 1.131 148 E HN 0.461 nan 8.360 nan 0.000 0.423 149 L N 1.895 123.059 121.223 -0.098 0.000 1.932 149 L HA -0.200 4.139 4.340 -0.003 0.000 0.217 149 L C 1.356 178.026 176.870 -0.334 0.000 1.077 149 L CA 1.378 56.087 54.840 -0.218 0.000 0.765 149 L CB 0.055 41.980 42.059 -0.223 0.000 0.888 149 L HN 0.575 nan 8.230 nan 0.000 0.433 150 H N -2.018 117.017 119.070 -0.059 0.000 2.674 150 H HA 0.298 4.852 4.556 -0.003 0.000 0.274 150 H C 0.864 176.194 175.328 0.003 0.000 1.121 150 H CA 0.776 56.814 56.048 -0.017 0.000 1.132 150 H CB 1.184 30.909 29.762 -0.062 0.000 1.606 150 H HN 0.545 nan 8.280 nan 0.000 0.558 151 G N 0.268 109.103 108.800 0.059 0.000 2.425 151 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.177 151 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.177 151 G C 0.054 174.963 174.900 0.014 0.000 0.999 151 G CA -0.550 44.578 45.100 0.046 0.000 0.723 151 G HN 0.134 nan 8.290 nan 0.000 0.491 152 Q N 0.611 120.403 119.800 -0.012 0.000 2.235 152 Q HA 0.448 4.786 4.340 -0.003 0.000 0.256 152 Q C -0.924 175.064 176.000 -0.019 0.000 0.951 152 Q CA -0.673 55.118 55.803 -0.019 0.000 0.890 152 Q CB 1.369 30.080 28.738 -0.045 0.000 1.279 152 Q HN 0.232 nan 8.270 nan 0.000 0.444 153 N N 3.054 121.752 118.700 -0.004 0.000 2.437 153 N HA 0.271 5.009 4.740 -0.003 0.000 0.243 153 N C -2.567 172.948 175.510 0.009 0.000 1.041 153 N CA -1.637 51.413 53.050 0.000 0.000 0.940 153 N CB 0.356 38.849 38.487 0.009 0.000 1.133 153 N HN 0.101 nan 8.380 nan 0.000 0.506 154 P HA -0.101 nan 4.420 nan 0.000 0.263 154 P C -0.384 176.942 177.300 0.044 0.000 1.168 154 P CA 0.228 63.334 63.100 0.008 0.000 0.759 154 P CB 0.556 32.252 31.700 -0.007 0.000 0.782 155 V N 5.575 125.544 119.914 0.093 0.000 2.259 155 V HA 0.097 4.215 4.120 -0.003 0.000 0.267 155 V C 0.265 176.490 176.094 0.219 0.000 1.051 155 V CA -0.449 61.952 62.300 0.168 0.000 0.830 155 V CB 0.984 32.979 31.823 0.288 0.000 1.080 155 V HN 0.230 nan 8.190 nan 0.000 0.467 156 V N 4.651 124.627 119.914 0.103 0.000 2.498 156 V HA 0.684 4.802 4.120 -0.003 0.000 0.279 156 V C 0.528 176.623 176.094 0.002 0.000 1.048 156 V CA 0.012 62.358 62.300 0.076 0.000 0.967 156 V CB 1.426 33.263 31.823 0.022 0.000 0.988 156 V HN 0.934 nan 8.190 nan 0.000 0.473 157 T N 3.545 118.085 114.554 -0.024 0.000 2.841 157 T HA 0.668 5.016 4.350 -0.003 0.000 0.296 157 T C -3.133 171.422 174.700 -0.242 0.000 1.166 157 T CA -2.123 59.789 62.100 -0.313 0.000 1.007 157 T CB 2.604 71.046 68.868 -0.710 0.000 1.253 157 T HN 0.360 nan 8.240 nan 0.000 0.511 158 P HA 0.307 nan 4.420 nan 0.000 0.274 158 P C -0.562 176.771 177.300 0.056 0.000 1.256 158 P CA -0.648 62.366 63.100 -0.143 0.000 0.795 158 P CB 0.453 32.101 31.700 -0.086 0.000 1.038 159 V N 2.060 122.088 119.914 0.191 0.000 2.313 159 V HA 0.308 4.426 4.120 -0.003 0.000 0.252 159 V C -0.569 175.781 176.094 0.427 0.000 1.112 159 V CA 0.166 62.708 62.300 0.403 0.000 0.984 159 V CB -1.617 30.270 31.823 0.107 0.000 1.157 159 V HN 0.434 nan 8.190 nan 0.000 0.493 160 N N 4.214 123.235 118.700 0.536 0.000 2.260 160 N HA 0.410 5.148 4.740 -0.003 0.000 0.293 160 N C 0.686 176.308 175.510 0.187 0.000 1.058 160 N CA -0.698 52.572 53.050 0.368 0.000 0.824 160 N CB 2.189 40.938 38.487 0.438 0.000 1.551 160 N HN 0.451 nan 8.380 nan 0.000 0.475 161 K N 0.697 121.150 120.400 0.089 0.000 2.218 161 K HA -0.163 4.155 4.320 -0.003 0.000 0.205 161 K C 0.745 177.294 176.600 -0.085 0.000 1.046 161 K CA 1.283 57.580 56.287 0.017 0.000 0.933 161 K CB 0.145 32.655 32.500 0.017 0.000 0.728 161 K HN 0.583 nan 8.250 nan 0.000 0.454 162 Q N -0.578 119.119 119.800 -0.170 0.000 2.354 162 Q HA 0.014 4.352 4.340 -0.003 0.000 0.203 162 Q C 1.830 177.597 176.000 -0.388 0.000 0.933 162 Q CA 0.927 56.554 55.803 -0.293 0.000 0.901 162 Q CB -0.051 28.461 28.738 -0.377 0.000 1.007 162 Q HN 0.289 nan 8.270 nan 0.000 0.495 163 F N 1.157 120.960 119.950 -0.244 0.000 2.149 163 F HA -0.045 4.481 4.527 -0.002 0.000 0.294 163 F C 2.266 177.699 175.800 -0.612 0.000 1.095 163 F CA 0.374 58.127 58.000 -0.411 0.000 1.276 163 F CB -0.783 38.020 39.000 -0.330 0.000 1.023 163 F HN 0.021 nan 8.300 nan 0.000 0.480 164 L N -0.498 120.504 121.223 -0.369 0.000 2.021 164 L HA -0.310 4.028 4.340 -0.003 0.000 0.215 164 L C 2.423 179.050 176.870 -0.406 0.000 1.074 164 L CA 1.816 56.341 54.840 -0.526 0.000 0.760 164 L CB -0.567 41.307 42.059 -0.308 0.000 0.889 164 L HN 0.054 nan 8.230 nan 0.000 0.433 165 S N -0.315 115.223 115.700 -0.271 0.000 2.383 165 S HA -0.275 4.193 4.470 -0.003 0.000 0.229 165 S C 1.783 176.250 174.600 -0.222 0.000 1.030 165 S CA 1.653 59.734 58.200 -0.199 0.000 1.002 165 S CB -0.419 62.689 63.200 -0.152 0.000 0.829 165 S HN 0.728 nan 8.310 nan 0.000 0.467 166 Q N -0.212 119.405 119.800 -0.306 0.000 2.167 166 Q HA -0.074 4.264 4.340 -0.003 0.000 0.202 166 Q C 1.444 177.280 176.000 -0.273 0.000 0.970 166 Q CA 1.184 56.811 55.803 -0.294 0.000 0.855 166 Q CB -0.454 28.070 28.738 -0.357 0.000 0.911 166 Q HN 0.448 nan 8.270 nan 0.000 0.438 167 F N 2.113 121.791 119.950 -0.454 0.000 2.163 167 F HA 0.041 4.566 4.527 -0.002 0.000 0.297 167 F C 2.050 177.549 175.800 -0.502 0.000 1.094 167 F CA 0.796 58.391 58.000 -0.675 0.000 1.290 167 F CB -0.226 37.882 39.000 -1.487 0.000 1.017 167 F HN 0.126 nan 8.300 nan 0.000 0.483 168 E N -0.544 119.526 120.200 -0.217 0.000 2.418 168 E HA -0.180 4.168 4.350 -0.003 0.000 0.197 168 E C 2.107 178.711 176.600 0.006 0.000 1.026 168 E CA 0.386 56.777 56.400 -0.015 0.000 0.862 168 E CB -0.241 29.471 29.700 0.020 0.000 0.799 168 E HN 0.382 nan 8.360 nan 0.000 0.518 169 M N 0.511 120.088 119.600 -0.038 0.000 2.476 169 M HA -0.127 4.351 4.480 -0.003 0.000 0.262 169 M C 1.782 178.091 176.300 0.015 0.000 1.079 169 M CA 1.085 56.374 55.300 -0.019 0.000 1.104 169 M CB 0.304 32.873 32.600 -0.051 0.000 1.409 169 M HN -0.024 nan 8.290 nan 0.000 0.467 170 Q N -0.944 118.877 119.800 0.036 0.000 2.311 170 Q HA -0.042 4.296 4.340 -0.003 0.000 0.203 170 Q C 1.949 178.006 176.000 0.095 0.000 0.954 170 Q CA 1.175 57.021 55.803 0.072 0.000 0.885 170 Q CB 0.110 28.911 28.738 0.106 0.000 0.963 170 Q HN 0.519 nan 8.270 nan 0.000 0.471 171 S N 0.915 116.679 115.700 0.106 0.000 2.359 171 S HA -0.106 4.362 4.470 -0.003 0.000 0.224 171 S C 1.118 175.768 174.600 0.083 0.000 1.035 171 S CA 0.961 59.230 58.200 0.114 0.000 1.018 171 S CB -0.081 63.194 63.200 0.124 0.000 0.876 171 S HN 0.325 nan 8.310 nan 0.000 0.448 172 R N 0.000 120.538 120.500 0.063 0.000 2.786 172 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 172 R CA 0.000 56.128 56.100 0.047 0.000 0.921 172 R CB 0.000 30.320 30.300 0.033 0.000 0.687 172 R HN 0.000 nan 8.270 nan 0.000 0.535