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 3gta_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LT 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.596 174.900 -0.506 0.000 0.946 78 G CA 0.000 44.962 45.100 -0.231 0.000 0.502 79 P HA 0.381 nan 4.420 nan 0.000 0.267 79 P C 0.860 177.898 177.300 -0.436 0.000 1.205 79 P CA 0.572 63.153 63.100 -0.865 0.000 0.765 79 P CB 1.401 32.816 31.700 -0.476 0.000 0.828 80 A N 3.291 125.878 122.820 -0.389 0.000 1.902 80 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 80 A C 0.786 178.054 177.584 -0.526 0.000 1.181 80 A CA 1.085 52.890 52.037 -0.386 0.000 0.623 80 A CB -0.752 18.129 19.000 -0.199 0.000 0.818 80 A HN 0.550 nan 8.150 nan 0.000 0.443 81 F N -1.365 118.632 119.950 0.079 0.000 2.660 81 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 81 F C -2.020 173.834 175.800 0.089 0.000 1.257 81 F CA -1.705 56.345 58.000 0.084 0.000 1.200 81 F CB 1.545 40.610 39.000 0.109 0.000 1.473 81 F HN 0.034 nan 8.300 nan 0.000 0.561 82 P HA -0.166 nan 4.420 nan 0.000 0.216 82 P C 1.941 179.290 177.300 0.081 0.000 1.150 82 P CA 1.553 64.735 63.100 0.137 0.000 0.843 82 P CB 0.220 31.952 31.700 0.052 0.000 0.787 83 G N -0.899 107.919 108.800 0.031 0.000 2.448 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G C 1.234 176.052 174.900 -0.137 0.000 1.127 83 G CA 0.563 45.634 45.100 -0.048 0.000 0.766 83 G HN 0.169 nan 8.290 nan 0.000 0.552 84 M N 1.677 121.176 119.600 -0.169 0.000 2.581 84 M HA 0.172 4.652 4.480 -0.000 0.000 0.224 84 M C 2.327 178.309 176.300 -0.529 0.000 1.171 84 M CA -0.103 54.999 55.300 -0.330 0.000 0.993 84 M CB -0.159 32.095 32.600 -0.577 0.000 1.685 84 M HN 0.221 nan 8.290 nan 0.000 0.479 85 G N -0.110 108.360 108.800 -0.550 0.000 2.509 85 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 85 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 85 G C 0.813 175.346 174.900 -0.611 0.000 1.124 85 G CA 0.227 44.733 45.100 -0.991 0.000 0.776 85 G HN 0.492 nan 8.290 nan 0.000 0.547 86 S N 0.142 115.627 115.700 -0.358 0.000 2.455 86 S HA 0.146 4.616 4.470 -0.000 0.000 0.278 86 S C 1.229 175.707 174.600 -0.203 0.000 1.216 86 S CA -0.157 57.912 58.200 -0.217 0.000 1.055 86 S CB 1.175 64.291 63.200 -0.140 0.000 0.939 86 S HN 0.476 nan 8.310 nan 0.000 0.494 87 E N 3.147 123.259 120.200 -0.147 0.000 2.118 87 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 87 E C 1.597 178.172 176.600 -0.042 0.000 0.992 87 E CA 1.573 57.925 56.400 -0.080 0.000 0.804 87 E CB -0.087 29.599 29.700 -0.022 0.000 0.741 87 E HN 0.881 nan 8.360 nan 0.000 0.458 88 E N 0.303 120.478 120.200 -0.042 0.000 2.085 88 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 88 E C 1.936 178.523 176.600 -0.021 0.000 0.994 88 E CA 1.017 57.402 56.400 -0.025 0.000 0.801 88 E CB -0.271 29.413 29.700 -0.027 0.000 0.743 88 E HN 0.276 nan 8.360 nan 0.000 0.453 89 L N 0.538 121.729 121.223 -0.054 0.000 2.109 89 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 89 L C 2.206 179.053 176.870 -0.038 0.000 1.086 89 L CA 1.519 56.321 54.840 -0.063 0.000 0.760 89 L CB -0.273 41.718 42.059 -0.114 0.000 0.910 89 L HN 0.045 nan 8.230 nan 0.000 0.437 90 R N -1.104 119.377 120.500 -0.031 0.000 2.083 90 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 90 R C 2.130 178.575 176.300 0.241 0.000 1.137 90 R CA 1.629 57.785 56.100 0.093 0.000 0.951 90 R CB -0.839 29.531 30.300 0.116 0.000 0.851 90 R HN 0.268 nan 8.270 nan 0.000 0.434 91 L N 0.945 122.271 121.223 0.171 0.000 2.046 91 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 91 L C 2.299 179.312 176.870 0.237 0.000 1.077 91 L CA 1.843 56.803 54.840 0.200 0.000 0.747 91 L CB -0.726 41.359 42.059 0.044 0.000 0.896 91 L HN 0.143 nan 8.230 nan 0.000 0.432 92 A N -0.974 121.929 122.820 0.139 0.000 1.940 92 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 92 A C 2.467 180.182 177.584 0.218 0.000 1.176 92 A CA 1.988 54.104 52.037 0.131 0.000 0.631 92 A CB -1.127 17.899 19.000 0.044 0.000 0.814 92 A HN 0.666 nan 8.150 nan 0.000 0.446 93 S N -1.042 114.754 115.700 0.160 0.000 2.440 93 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 93 S C 1.180 175.819 174.600 0.065 0.000 1.010 93 S CA 1.128 59.400 58.200 0.120 0.000 0.972 93 S CB -0.764 62.429 63.200 -0.011 0.000 0.774 93 S HN 0.402 nan 8.310 nan 0.000 0.501 94 F N 1.999 122.020 119.950 0.118 0.000 2.731 94 F HA 0.235 4.762 4.527 0.000 0.000 0.304 94 F C 1.681 177.483 175.800 0.003 0.000 1.133 94 F CA -0.789 57.182 58.000 -0.048 0.000 1.380 94 F CB -0.880 37.947 39.000 -0.288 0.000 1.079 94 F HN 0.383 nan 8.300 nan 0.000 0.550 95 Y N 0.387 120.782 120.300 0.158 0.000 2.315 95 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 95 Y C 1.292 177.267 175.900 0.124 0.000 1.154 95 Y CA 1.339 59.508 58.100 0.115 0.000 1.229 95 Y CB -0.733 37.770 38.460 0.072 0.000 0.980 95 Y HN 0.188 nan 8.280 nan 0.000 0.540 96 D N -1.303 118.670 120.400 -0.713 0.000 2.593 96 D HA -0.051 4.589 4.640 -0.000 0.000 0.241 96 D C -0.100 176.095 176.300 -0.176 0.000 1.257 96 D CA -0.690 53.017 54.000 -0.489 0.000 0.828 96 D CB -1.180 39.167 40.800 -0.756 0.000 1.049 96 D HN 0.571 nan 8.370 nan 0.000 0.490 97 W N 2.464 123.541 121.300 -0.371 0.000 2.295 97 W HA 0.130 4.790 4.660 0.000 0.000 0.335 97 W C -2.220 174.175 176.519 -0.207 0.000 1.351 97 W CA -1.156 55.953 57.345 -0.395 0.000 1.273 97 W CB 0.601 29.960 29.460 -0.168 0.000 1.214 97 W HN -0.073 nan 8.180 nan 0.000 0.563 98 P HA -0.079 nan 4.420 nan 0.000 0.266 98 P C 0.728 177.815 177.300 -0.354 0.000 1.195 98 P CA 0.397 63.245 63.100 -0.419 0.000 0.768 98 P CB 0.570 31.985 31.700 -0.474 0.000 0.838 99 L N 1.471 122.585 121.223 -0.182 0.000 2.465 99 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 99 L C 1.818 178.619 176.870 -0.115 0.000 1.145 99 L CA 1.442 56.217 54.840 -0.107 0.000 0.834 99 L CB -1.061 40.964 42.059 -0.058 0.000 0.944 99 L HN 0.487 nan 8.230 nan 0.000 0.451 100 T N -3.041 111.417 114.554 -0.161 0.000 3.100 100 T HA 0.283 4.633 4.350 -0.000 0.000 0.253 100 T C 0.951 175.555 174.700 -0.160 0.000 1.118 100 T CA 0.175 62.195 62.100 -0.133 0.000 1.058 100 T CB -0.027 68.768 68.868 -0.122 0.000 0.953 100 T HN 0.194 nan 8.240 nan 0.000 0.515 101 A N 1.487 124.138 122.820 -0.282 0.000 2.406 101 A HA 0.373 4.693 4.320 -0.000 0.000 0.243 101 A C 0.854 178.416 177.584 -0.036 0.000 1.082 101 A CA -0.417 51.443 52.037 -0.295 0.000 0.786 101 A CB 0.302 18.788 19.000 -0.857 0.000 1.029 101 A HN 0.513 nan 8.150 nan 0.000 0.495 102 E N -0.274 119.970 120.200 0.073 0.000 2.562 102 E HA 0.254 4.604 4.350 -0.000 0.000 0.214 102 E C -1.024 175.665 176.600 0.149 0.000 0.979 102 E CA 0.096 56.560 56.400 0.107 0.000 1.002 102 E CB 0.961 30.722 29.700 0.101 0.000 1.048 102 E HN 0.333 nan 8.360 nan 0.000 0.488 103 V N 3.210 123.248 119.914 0.206 0.000 2.638 103 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 103 V C -2.470 173.624 176.094 0.001 0.000 1.052 103 V CA -2.088 60.263 62.300 0.085 0.000 0.885 103 V CB 2.256 34.088 31.823 0.015 0.000 0.999 103 V HN -0.008 nan 8.190 nan 0.000 0.424 104 P HA 0.290 nan 4.420 nan 0.000 0.280 104 P C -2.457 174.445 177.300 -0.664 0.000 1.244 104 P CA -1.733 61.202 63.100 -0.275 0.000 0.784 104 P CB 1.175 32.766 31.700 -0.181 0.000 0.913 105 P HA -0.225 nan 4.420 nan 0.000 0.216 105 P C 1.548 178.258 177.300 -0.983 0.000 1.154 105 P CA 1.592 63.758 63.100 -1.557 0.000 0.865 105 P CB 0.011 31.006 31.700 -1.176 0.000 0.789 106 E N -0.414 119.464 120.200 -0.537 0.000 2.070 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 106 E C 1.878 178.309 176.600 -0.282 0.000 1.004 106 E CA 1.177 57.385 56.400 -0.319 0.000 0.805 106 E CB -0.543 29.043 29.700 -0.190 0.000 0.744 106 E HN 0.163 nan 8.360 nan 0.000 0.451 107 L N 0.314 121.361 121.223 -0.292 0.000 2.109 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 107 L C 2.594 179.302 176.870 -0.271 0.000 1.086 107 L CA 0.557 55.272 54.840 -0.209 0.000 0.760 107 L CB -0.311 41.657 42.059 -0.152 0.000 0.910 107 L HN 0.235 nan 8.230 nan 0.000 0.437 108 L N -0.186 120.761 121.223 -0.460 0.000 2.017 108 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 108 L C 2.903 179.692 176.870 -0.135 0.000 1.073 108 L CA 1.328 55.936 54.840 -0.388 0.000 0.745 108 L CB -0.710 40.875 42.059 -0.789 0.000 0.894 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 A N -0.102 122.572 122.820 -0.244 0.000 1.940 109 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 109 A C 2.491 180.061 177.584 -0.023 0.000 1.176 109 A CA 1.749 53.776 52.037 -0.016 0.000 0.631 109 A CB -0.770 18.211 19.000 -0.033 0.000 0.814 109 A HN 0.419 nan 8.150 nan 0.000 0.446 110 A N -0.481 122.297 122.820 -0.070 0.000 2.019 110 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 110 A C 2.107 179.648 177.584 -0.071 0.000 1.164 110 A CA 1.679 53.723 52.037 0.012 0.000 0.644 110 A CB -0.632 18.397 19.000 0.048 0.000 0.805 110 A HN 1.127 nan 8.150 nan 0.000 0.449 111 A N -1.840 120.726 122.820 -0.423 0.000 2.370 111 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 111 A C 1.583 178.860 177.584 -0.511 0.000 1.289 111 A CA 0.992 52.328 52.037 -1.169 0.000 0.885 111 A CB -0.959 17.387 19.000 -1.090 0.000 0.961 111 A HN 1.804 nan 8.150 nan 0.000 0.499 112 G N -1.767 106.979 108.800 -0.090 0.000 2.175 112 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 112 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 112 G C -0.094 174.797 174.900 -0.016 0.000 0.982 112 G CA 0.086 45.178 45.100 -0.013 0.000 0.641 112 G HN 0.318 nan 8.290 nan 0.000 0.527 113 F N 0.933 120.971 119.950 0.146 0.000 2.385 113 F HA 0.741 5.268 4.527 -0.000 0.000 0.336 113 F C 0.596 176.534 175.800 0.231 0.000 1.100 113 F CA -1.230 56.837 58.000 0.111 0.000 1.116 113 F CB 0.923 39.938 39.000 0.026 0.000 1.166 113 F HN 0.223 nan 8.300 nan 0.000 0.511 114 F N -0.493 119.575 119.950 0.196 0.000 2.603 114 F HA 0.477 5.004 4.527 -0.000 0.000 0.317 114 F C -0.693 174.917 175.800 -0.315 0.000 1.066 114 F CA -1.188 56.753 58.000 -0.098 0.000 0.941 114 F CB 1.056 39.972 39.000 -0.140 0.000 1.291 114 F HN 0.520 nan 8.300 nan 0.000 0.472 115 H N 1.193 119.758 119.070 -0.842 0.000 2.646 115 H HA 0.160 4.716 4.556 -0.000 0.000 0.325 115 H C 0.701 175.841 175.328 -0.314 0.000 1.075 115 H CA 0.438 56.078 56.048 -0.680 0.000 1.421 115 H CB 1.926 31.144 29.762 -0.907 0.000 1.461 115 H HN 0.984 nan 8.280 nan 0.000 0.525 116 T N 0.891 115.108 114.554 -0.561 0.000 3.113 116 T HA 0.125 4.475 4.350 -0.000 0.000 0.256 116 T C 1.416 175.837 174.700 -0.465 0.000 1.131 116 T CA 0.511 62.379 62.100 -0.387 0.000 1.074 116 T CB 0.141 68.877 68.868 -0.221 0.000 0.944 116 T HN 0.858 nan 8.240 nan 0.000 0.516 117 G N 0.988 109.117 108.800 -1.119 0.000 2.157 117 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 117 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 117 G C -0.152 174.264 174.900 -0.807 0.000 0.982 117 G CA -0.015 44.556 45.100 -0.882 0.000 0.650 117 G HN 0.735 nan 8.290 nan 0.000 0.527 118 H N 0.149 119.016 119.070 -0.338 0.000 2.744 118 H HA 0.495 5.051 4.556 0.000 0.000 0.339 118 H C 0.885 176.203 175.328 -0.017 0.000 1.004 118 H CA -0.076 55.904 56.048 -0.114 0.000 1.257 118 H CB 1.627 31.328 29.762 -0.102 0.000 1.552 118 H HN 0.336 nan 8.280 nan 0.000 0.522 119 Q N 0.931 120.786 119.800 0.092 0.000 1.473 119 Q HA -0.264 4.076 4.340 -0.000 0.000 0.398 119 Q C 0.420 176.436 176.000 0.027 0.000 0.949 119 Q CA 1.923 57.739 55.803 0.022 0.000 0.671 119 Q CB -0.636 28.107 28.738 0.007 0.000 4.486 119 Q HN 0.918 nan 8.270 nan 0.000 0.628 120 D N 0.157 120.517 120.400 -0.068 0.000 2.587 120 D HA 0.155 4.795 4.640 -0.000 0.000 0.233 120 D C -0.782 175.720 176.300 0.337 0.000 1.213 120 D CA -0.100 53.809 54.000 -0.151 0.000 0.827 120 D CB -0.145 40.403 40.800 -0.420 0.000 1.006 120 D HN 0.274 nan 8.370 nan 0.000 0.490 121 K N 0.415 120.985 120.400 0.282 0.000 2.322 121 K HA 0.359 4.679 4.320 -0.000 0.000 0.283 121 K C 0.210 176.941 176.600 0.217 0.000 1.042 121 K CA -0.527 55.881 56.287 0.201 0.000 0.958 121 K CB 1.876 34.406 32.500 0.050 0.000 0.984 121 K HN 0.139 nan 8.250 nan 0.000 0.473 122 V N 0.130 120.129 119.914 0.142 0.000 3.074 122 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 122 V C -0.694 175.277 176.094 -0.205 0.000 1.117 122 V CA -1.171 61.090 62.300 -0.065 0.000 1.014 122 V CB 2.067 33.908 31.823 0.030 0.000 1.057 122 V HN 0.725 nan 8.190 nan 0.000 0.438 123 R N 0.848 121.070 120.500 -0.463 0.000 2.744 123 R HA 0.605 4.945 4.340 -0.000 0.000 0.279 123 R C -1.194 175.052 176.300 -0.090 0.000 0.977 123 R CA -0.468 55.419 56.100 -0.355 0.000 0.906 123 R CB 1.969 31.891 30.300 -0.629 0.000 1.197 123 R HN 1.010 nan 8.270 nan 0.000 0.463 124 C N 4.007 123.345 119.300 0.063 0.000 2.585 124 C HA 0.147 4.607 4.460 -0.000 0.000 0.406 124 C C 2.023 177.173 174.990 0.267 0.000 1.312 124 C CA -0.546 58.484 59.018 0.019 0.000 1.924 124 C CB -1.090 26.557 27.740 -0.155 0.000 2.578 124 C HN 0.919 nan 8.230 nan 0.000 0.580 125 F N 4.389 124.526 119.950 0.312 0.000 2.269 125 F HA 0.016 4.543 4.527 -0.000 0.000 0.301 125 F C 1.328 177.315 175.800 0.312 0.000 1.082 125 F CA 1.254 59.507 58.000 0.422 0.000 1.360 125 F CB -0.825 38.270 39.000 0.159 0.000 1.041 125 F HN 0.589 nan 8.300 nan 0.000 0.512 126 F N 1.218 120.596 119.950 -0.953 0.000 2.222 126 F HA 0.009 4.536 4.527 0.000 0.000 0.285 126 F C 2.560 178.241 175.800 -0.198 0.000 1.068 126 F CA 1.306 58.872 58.000 -0.724 0.000 1.265 126 F CB -0.610 37.884 39.000 -0.843 0.000 1.087 126 F HN 0.195 nan 8.300 nan 0.000 0.511 127 C N -1.798 117.595 119.300 0.155 0.000 2.696 127 C HA 0.221 4.681 4.460 -0.000 0.000 0.264 127 C C 1.499 176.565 174.990 0.127 0.000 1.288 127 C CA 0.204 59.322 59.018 0.167 0.000 1.717 127 C CB -1.608 26.273 27.740 0.236 0.000 1.893 127 C HN 0.734 nan 8.230 nan 0.000 0.577 128 Y N 0.852 121.135 120.300 -0.029 0.000 4.779 128 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 128 Y C 1.048 176.874 175.900 -0.122 0.000 0.973 128 Y CA 0.853 58.967 58.100 0.022 0.000 1.792 128 Y CB -1.533 36.904 38.460 -0.038 0.000 1.120 128 Y HN 0.565 nan 8.280 nan 0.000 0.450 129 G N 1.644 110.187 108.800 -0.428 0.000 2.225 129 G HA2 0.378 4.338 3.960 -0.000 0.000 0.245 129 G HA3 0.378 4.338 3.960 -0.000 0.000 0.245 129 G C 0.578 175.142 174.900 -0.560 0.000 1.249 129 G CA 0.334 44.726 45.100 -1.181 0.000 0.919 129 G HN 0.937 nan 8.290 nan 0.000 0.486 130 G N 0.828 109.531 108.800 -0.161 0.000 2.379 130 G HA2 0.612 4.572 3.960 -0.000 0.000 0.327 130 G HA3 0.612 4.572 3.960 -0.000 0.000 0.327 130 G C -0.636 174.299 174.900 0.058 0.000 1.145 130 G CA -0.678 44.390 45.100 -0.053 0.000 0.905 130 G HN 0.638 nan 8.290 nan 0.000 0.466 131 L N 0.872 122.070 121.223 -0.040 0.000 2.409 131 L HA 0.628 4.968 4.340 -0.000 0.000 0.262 131 L C -0.155 176.622 176.870 -0.156 0.000 0.992 131 L CA -0.871 53.820 54.840 -0.249 0.000 0.817 131 L CB 2.629 44.422 42.059 -0.443 0.000 1.350 131 L HN 0.861 nan 8.230 nan 0.000 0.411 132 Q N -0.501 119.093 119.800 -0.343 0.000 2.831 132 Q HA 0.558 4.898 4.340 -0.000 0.000 0.322 132 Q C -0.578 175.229 176.000 -0.323 0.000 0.923 132 Q CA -0.895 54.811 55.803 -0.161 0.000 0.767 132 Q CB 1.779 30.479 28.738 -0.063 0.000 1.469 132 Q HN 0.394 nan 8.270 nan 0.000 0.496 133 S N -0.703 114.933 115.700 -0.107 0.000 3.631 133 S HA -0.164 4.306 4.470 -0.000 0.000 0.366 133 S C -1.013 173.522 174.600 -0.110 0.000 0.993 133 S CA 0.744 58.886 58.200 -0.097 0.000 1.167 133 S CB -1.559 61.564 63.200 -0.129 0.000 0.909 133 S HN 0.441 nan 8.310 nan 0.000 0.478 134 W N 2.119 123.409 121.300 -0.017 0.000 2.251 134 W HA 0.378 5.038 4.660 0.000 0.000 0.327 134 W C 0.799 177.331 176.519 0.022 0.000 1.361 134 W CA -0.142 57.219 57.345 0.027 0.000 1.234 134 W CB 0.429 29.951 29.460 0.104 0.000 1.212 134 W HN -0.001 nan 8.180 nan 0.000 0.557 135 K N 2.956 123.494 120.400 0.230 0.000 2.208 135 K HA 0.346 4.666 4.320 -0.000 0.000 0.247 135 K C -0.151 176.549 176.600 0.167 0.000 0.953 135 K CA -1.557 54.817 56.287 0.146 0.000 0.837 135 K CB 1.391 33.940 32.500 0.081 0.000 1.131 135 K HN 0.465 nan 8.250 nan 0.000 0.431 136 R N 0.092 120.662 120.500 0.115 0.000 2.504 136 R HA -0.006 4.334 4.340 -0.000 0.000 0.291 136 R C 0.750 177.112 176.300 0.103 0.000 0.974 136 R CA 1.902 58.062 56.100 0.101 0.000 1.077 136 R CB -0.329 30.012 30.300 0.067 0.000 0.926 136 R HN 0.900 nan 8.270 nan 0.000 0.407 137 G N 2.939 111.805 108.800 0.110 0.000 2.217 137 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 137 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 137 G C -0.326 174.661 174.900 0.144 0.000 0.990 137 G CA 0.167 45.331 45.100 0.107 0.000 0.627 137 G HN 0.693 nan 8.290 nan 0.000 0.522 138 D N 1.170 121.687 120.400 0.196 0.000 2.488 138 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 138 D C 0.096 176.570 176.300 0.290 0.000 1.138 138 D CA 0.499 54.663 54.000 0.275 0.000 0.873 138 D CB 1.100 42.161 40.800 0.434 0.000 1.183 138 D HN 0.364 nan 8.370 nan 0.000 0.458 139 D N 2.044 122.626 120.400 0.304 0.000 2.349 139 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 139 D C -1.893 174.662 176.300 0.426 0.000 1.071 139 D CA -2.029 52.155 54.000 0.308 0.000 0.832 139 D CB 1.631 42.602 40.800 0.285 0.000 1.086 139 D HN -0.071 nan 8.370 nan 0.000 0.504 140 P HA -0.138 nan 4.420 nan 0.000 0.216 140 P C 0.871 178.531 177.300 0.601 0.000 1.154 140 P CA 1.249 64.620 63.100 0.452 0.000 0.865 140 P CB 0.065 31.830 31.700 0.107 0.000 0.789 141 W N -0.608 120.979 121.300 0.478 0.000 2.358 141 W HA -0.144 4.516 4.660 0.000 0.000 0.303 141 W C 2.497 179.337 176.519 0.535 0.000 1.208 141 W CA 1.386 59.007 57.345 0.461 0.000 1.274 141 W CB -1.302 28.314 29.460 0.259 0.000 1.138 141 W HN -0.098 nan 8.180 nan 0.000 0.515 142 T N 0.103 115.067 114.554 0.684 0.000 2.708 142 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 142 T C 1.465 176.392 174.700 0.377 0.000 1.037 142 T CA 1.505 63.870 62.100 0.442 0.000 1.146 142 T CB -0.304 68.732 68.868 0.280 0.000 0.865 142 T HN 0.067 nan 8.240 nan 0.000 0.435 143 E N 0.516 120.992 120.200 0.460 0.000 2.106 143 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 143 E C 1.959 178.923 176.600 0.607 0.000 0.984 143 E CA 1.022 57.690 56.400 0.447 0.000 0.806 143 E CB -0.459 29.483 29.700 0.404 0.000 0.750 143 E HN 0.688 nan 8.360 nan 0.000 0.458 144 H N 0.306 119.803 119.070 0.711 0.000 2.319 144 H HA -0.110 4.446 4.556 0.000 0.000 0.299 144 H C 2.000 177.676 175.328 0.580 0.000 1.092 144 H CA 1.496 58.026 56.048 0.803 0.000 1.302 144 H CB 0.229 30.410 29.762 0.700 0.000 1.373 144 H HN 0.196 nan 8.280 nan 0.000 0.497 145 A N 0.625 123.826 122.820 0.636 0.000 1.929 145 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 145 A C 2.205 179.965 177.584 0.294 0.000 1.176 145 A CA 1.408 53.707 52.037 0.435 0.000 0.628 145 A CB -0.237 18.977 19.000 0.357 0.000 0.816 145 A HN 0.375 nan 8.150 nan 0.000 0.444 146 K N -1.461 118.966 120.400 0.046 0.000 2.032 146 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 146 K C 1.693 178.060 176.600 -0.388 0.000 1.048 146 K CA 1.938 57.989 56.287 -0.394 0.000 0.927 146 K CB -0.245 31.882 32.500 -0.622 0.000 0.712 146 K HN 0.746 nan 8.250 nan 0.000 0.441 147 W N -1.141 120.039 121.300 -0.200 0.000 2.762 147 W HA 0.146 4.806 4.660 -0.000 0.000 0.265 147 W C 0.160 176.321 176.519 -0.597 0.000 1.263 147 W CA -0.334 56.658 57.345 -0.588 0.000 1.411 147 W CB 0.484 29.254 29.460 -1.150 0.000 1.065 147 W HN -0.133 nan 8.180 nan 0.000 0.609 148 F N 0.663 120.921 119.950 0.514 0.000 2.577 148 F HA 0.334 4.861 4.527 -0.000 0.000 0.342 148 F C -1.768 174.246 175.800 0.358 0.000 1.479 148 F CA -2.911 55.349 58.000 0.434 0.000 1.110 148 F CB -0.209 39.095 39.000 0.505 0.000 1.306 148 F HN -0.261 nan 8.300 nan 0.000 0.554 149 P HA -0.059 nan 4.420 nan 0.000 0.225 149 P C 1.507 178.904 177.300 0.162 0.000 1.148 149 P CA 1.064 64.290 63.100 0.210 0.000 0.779 149 P CB 0.324 32.007 31.700 -0.029 0.000 0.780 150 G N -0.655 108.265 108.800 0.201 0.000 2.985 150 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.209 150 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.209 150 G C 0.350 175.359 174.900 0.182 0.000 1.165 150 G CA -0.184 45.011 45.100 0.159 0.000 0.776 150 G HN 0.376 nan 8.290 nan 0.000 0.541 151 C N 1.224 120.671 119.300 0.245 0.000 2.633 151 C HA 0.207 4.667 4.460 -0.000 0.000 0.415 151 C C 1.995 177.031 174.990 0.076 0.000 1.393 151 C CA -0.097 59.059 59.018 0.232 0.000 1.700 151 C CB -0.095 27.840 27.740 0.325 0.000 2.541 151 C HN 0.655 nan 8.230 nan 0.000 0.603 152 Q N 3.237 123.033 119.800 -0.007 0.000 2.172 152 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 152 Q C 1.565 177.360 176.000 -0.342 0.000 0.964 152 Q CA 1.441 57.128 55.803 -0.193 0.000 0.855 152 Q CB -0.087 28.519 28.738 -0.220 0.000 0.918 152 Q HN 0.966 nan 8.270 nan 0.000 0.444 153 F N 1.339 120.914 119.950 -0.626 0.000 2.102 153 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 153 F C 1.866 177.587 175.800 -0.131 0.000 1.105 153 F CA 0.971 58.738 58.000 -0.389 0.000 1.239 153 F CB -0.306 38.506 39.000 -0.314 0.000 0.991 153 F HN 0.057 nan 8.300 nan 0.000 0.474 154 L N 0.225 121.333 121.223 -0.193 0.000 2.012 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 154 L C 2.244 178.969 176.870 -0.242 0.000 1.073 154 L CA 1.896 56.607 54.840 -0.214 0.000 0.748 154 L CB -1.234 40.753 42.059 -0.121 0.000 0.891 154 L HN 0.338 nan 8.230 nan 0.000 0.431 155 L N -0.282 120.845 121.223 -0.159 0.000 2.017 155 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 155 L C 2.723 179.475 176.870 -0.197 0.000 1.073 155 L CA 2.069 56.829 54.840 -0.133 0.000 0.745 155 L CB -0.797 41.215 42.059 -0.077 0.000 0.894 155 L HN 0.345 nan 8.230 nan 0.000 0.432 156 R N -0.783 119.577 120.500 -0.233 0.000 2.120 156 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 156 R C 2.199 178.318 176.300 -0.302 0.000 1.123 156 R CA 1.825 57.792 56.100 -0.222 0.000 0.975 156 R CB -0.549 29.642 30.300 -0.182 0.000 0.866 156 R HN 0.480 nan 8.270 nan 0.000 0.446 157 S N -0.191 115.225 115.700 -0.473 0.000 2.395 157 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 157 S C 1.178 175.395 174.600 -0.639 0.000 1.027 157 S CA 0.937 58.779 58.200 -0.597 0.000 0.965 157 S CB 0.135 62.809 63.200 -0.876 0.000 0.812 157 S HN 0.220 nan 8.310 nan 0.000 0.482 158 K N 0.026 120.057 120.400 -0.616 0.000 2.435 158 K HA 0.354 4.674 4.320 -0.000 0.000 0.199 158 K C 0.884 177.296 176.600 -0.315 0.000 1.153 158 K CA 0.629 56.530 56.287 -0.645 0.000 0.974 158 K CB 0.402 32.334 32.500 -0.948 0.000 0.997 158 K HN 0.362 nan 8.250 nan 0.000 0.547 159 G N 2.032 110.713 108.800 -0.199 0.000 2.712 159 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 159 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 159 G C 0.263 175.158 174.900 -0.008 0.000 1.321 159 G CA 0.049 45.094 45.100 -0.091 0.000 0.813 159 G HN 0.102 nan 8.290 nan 0.000 0.599 160 Q N -0.133 119.663 119.800 -0.005 0.000 2.119 160 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 160 Q C 2.386 178.406 176.000 0.032 0.000 0.972 160 Q CA 2.558 58.370 55.803 0.014 0.000 0.847 160 Q CB -0.209 28.527 28.738 -0.004 0.000 0.903 160 Q HN 0.797 nan 8.270 nan 0.000 0.433 161 E N -1.294 118.924 120.200 0.030 0.000 2.085 161 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 161 E C 1.708 178.339 176.600 0.053 0.000 0.994 161 E CA 1.183 57.601 56.400 0.030 0.000 0.801 161 E CB -0.313 29.399 29.700 0.021 0.000 0.743 161 E HN 0.562 nan 8.360 nan 0.000 0.453 162 Y N 1.097 121.373 120.300 -0.041 0.000 2.128 162 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 162 Y C 1.910 177.816 175.900 0.010 0.000 1.154 162 Y CA 2.066 60.145 58.100 -0.035 0.000 1.149 162 Y CB -0.173 38.236 38.460 -0.085 0.000 0.976 162 Y HN 0.044 nan 8.280 nan 0.000 0.505 163 I N 0.136 120.763 120.570 0.094 0.000 2.163 163 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 163 I C 1.947 178.091 176.117 0.045 0.000 1.081 163 I CA 1.479 62.822 61.300 0.072 0.000 1.353 163 I CB -0.578 37.495 38.000 0.121 0.000 1.054 163 I HN 0.247 nan 8.210 nan 0.000 0.407 164 N N 1.116 119.824 118.700 0.014 0.000 2.104 164 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 164 N C 1.627 177.138 175.510 0.003 0.000 1.024 164 N CA 1.552 54.607 53.050 0.008 0.000 0.853 164 N CB -0.767 37.715 38.487 -0.008 0.000 1.008 164 N HN 0.326 nan 8.380 nan 0.000 0.424 165 N N 0.706 119.377 118.700 -0.048 0.000 2.149 165 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 165 N C 1.558 177.002 175.510 -0.110 0.000 1.019 165 N CA 0.830 53.834 53.050 -0.076 0.000 0.857 165 N CB -0.171 38.259 38.487 -0.095 0.000 0.997 165 N HN 0.243 nan 8.380 nan 0.000 0.426 166 I N -0.293 120.173 120.570 -0.174 0.000 2.226 166 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 166 I C 1.916 177.906 176.117 -0.211 0.000 1.100 166 I CA 1.061 62.230 61.300 -0.218 0.000 1.374 166 I CB -0.375 37.452 38.000 -0.289 0.000 1.057 166 I HN 0.383 nan 8.210 nan 0.000 0.413 167 H N 0.152 119.141 119.070 -0.134 0.000 2.428 167 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 167 H C 2.349 177.621 175.328 -0.093 0.000 1.062 167 H CA 1.140 57.119 56.048 -0.114 0.000 1.350 167 H CB 0.207 29.913 29.762 -0.092 0.000 1.403 167 H HN 0.331 nan 8.280 nan 0.000 0.533 168 L N 0.673 121.906 121.223 0.017 0.000 2.131 168 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 168 L C 1.657 178.502 176.870 -0.041 0.000 1.087 168 L CA 0.765 55.598 54.840 -0.012 0.000 0.767 168 L CB -0.256 41.796 42.059 -0.012 0.000 0.917 168 L HN 0.248 nan 8.230 nan 0.000 0.441 169 T N 0.000 114.516 114.554 -0.064 0.000 3.816 169 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 169 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 169 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658