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 1n1j_1_B DATA FIRST_RESID 43 DATA SEQUENCE LPLARIKKIM KLDEDVKMIS AEAPVLFAKA AQIFITELTL RAWIHTEDNK DATA SEQUENCE RRTLQRNDIA MAITKFDQFD FLIDIVPR 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 43 L HA 0.000 nan 4.340 nan 0.000 0.000 43 L C 0.000 176.887 176.870 0.028 0.000 0.000 43 L CA 0.000 54.858 54.840 0.031 0.000 0.000 43 L CB 0.000 42.084 42.059 0.042 0.000 0.000 44 P HA 0.254 nan 4.420 nan 0.000 0.276 44 P C 0.459 177.772 177.300 0.021 0.000 1.253 44 P CA -0.428 62.682 63.100 0.018 0.000 0.766 44 P CB 1.191 32.899 31.700 0.012 0.000 0.845 45 L N 2.249 123.486 121.223 0.024 0.000 2.217 45 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 45 L C 2.460 179.344 176.870 0.022 0.000 1.107 45 L CA 1.233 56.091 54.840 0.031 0.000 0.783 45 L CB -0.727 41.353 42.059 0.034 0.000 0.919 45 L HN 0.408 nan 8.230 nan 0.000 0.442 46 A N 0.477 123.306 122.820 0.015 0.000 1.933 46 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 46 A C 2.379 179.964 177.584 0.002 0.000 1.175 46 A CA 1.721 53.763 52.037 0.009 0.000 0.628 46 A CB -0.419 18.585 19.000 0.007 0.000 0.814 46 A HN 0.267 nan 8.150 nan 0.000 0.444 47 R N 0.125 120.625 120.500 -0.000 0.000 2.092 47 R HA 0.047 4.386 4.340 -0.000 0.000 0.231 47 R C 1.746 178.031 176.300 -0.025 0.000 1.119 47 R CA 1.537 57.631 56.100 -0.010 0.000 0.970 47 R CB -0.685 29.611 30.300 -0.007 0.000 0.864 47 R HN 0.563 nan 8.270 nan 0.000 0.440 48 I N 0.337 120.895 120.570 -0.019 0.000 2.226 48 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 48 I C 2.350 178.438 176.117 -0.049 0.000 1.100 48 I CA 1.446 62.717 61.300 -0.047 0.000 1.374 48 I CB -0.273 37.729 38.000 0.003 0.000 1.057 48 I HN 0.217 nan 8.210 nan 0.000 0.413 49 K N 1.363 121.759 120.400 -0.007 0.000 2.097 49 K HA -0.247 4.072 4.320 -0.000 0.000 0.206 49 K C 2.215 178.804 176.600 -0.018 0.000 1.049 49 K CA 1.525 57.813 56.287 0.001 0.000 0.933 49 K CB -0.021 32.488 32.500 0.015 0.000 0.717 49 K HN 0.088 nan 8.250 nan 0.000 0.442 50 K N 0.644 121.030 120.400 -0.022 0.000 2.057 50 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 50 K C 1.966 178.541 176.600 -0.041 0.000 1.049 50 K CA 1.445 57.717 56.287 -0.025 0.000 0.931 50 K CB -0.061 32.427 32.500 -0.020 0.000 0.714 50 K HN 0.153 nan 8.250 nan 0.000 0.440 51 I N 0.743 121.275 120.570 -0.064 0.000 2.226 51 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 51 I C 2.414 178.469 176.117 -0.103 0.000 1.100 51 I CA 1.293 62.539 61.300 -0.091 0.000 1.374 51 I CB -0.191 37.730 38.000 -0.133 0.000 1.057 51 I HN 0.246 nan 8.210 nan 0.000 0.413 52 M N 0.190 119.722 119.600 -0.113 0.000 2.149 52 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 52 M C 1.866 178.140 176.300 -0.043 0.000 1.064 52 M CA 1.728 56.975 55.300 -0.088 0.000 1.102 52 M CB -0.380 32.196 32.600 -0.039 0.000 1.369 52 M HN 0.078 nan 8.290 nan 0.000 0.408 53 K N 0.512 120.894 120.400 -0.031 0.000 2.525 53 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 53 K C 1.542 178.130 176.600 -0.020 0.000 1.029 53 K CA 0.310 56.586 56.287 -0.018 0.000 1.029 53 K CB -0.098 32.395 32.500 -0.011 0.000 0.814 53 K HN 0.407 nan 8.250 nan 0.000 0.503 54 L N 0.737 121.942 121.223 -0.029 0.000 2.275 54 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 54 L C 1.016 177.874 176.870 -0.019 0.000 1.119 54 L CA 0.553 55.378 54.840 -0.025 0.000 0.790 54 L CB -0.170 41.870 42.059 -0.032 0.000 0.919 54 L HN 0.173 nan 8.230 nan 0.000 0.443 55 D N 0.750 121.137 120.400 -0.021 0.000 2.338 55 D HA -0.022 4.617 4.640 -0.000 0.000 0.255 55 D C 0.948 177.243 176.300 -0.009 0.000 1.237 55 D CA 0.121 54.113 54.000 -0.014 0.000 0.883 55 D CB 1.072 41.864 40.800 -0.014 0.000 1.087 55 D HN 0.213 nan 8.370 nan 0.000 0.485 56 E N 2.271 122.467 120.200 -0.007 0.000 2.171 56 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 56 E C 0.580 177.178 176.600 -0.003 0.000 0.997 56 E CA 0.964 57.361 56.400 -0.004 0.000 0.810 56 E CB 0.246 29.944 29.700 -0.003 0.000 0.738 56 E HN 0.547 nan 8.360 nan 0.000 0.467 57 D N 0.320 120.719 120.400 -0.002 0.000 2.349 57 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 57 D C -0.221 176.080 176.300 0.001 0.000 1.029 57 D CA 0.361 54.361 54.000 -0.000 0.000 0.879 57 D CB 0.566 41.366 40.800 -0.000 0.000 0.906 57 D HN -0.032 nan 8.370 nan 0.000 0.528 58 V N 1.569 121.484 119.914 0.001 0.000 2.294 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 58 V C 0.996 177.093 176.094 0.004 0.000 1.027 58 V CA -0.228 62.075 62.300 0.005 0.000 0.823 58 V CB 1.556 33.383 31.823 0.006 0.000 1.030 58 V HN -0.111 nan 8.190 nan 0.000 0.457 59 K N 3.393 123.797 120.400 0.005 0.000 2.436 59 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 59 K C 0.065 176.669 176.600 0.007 0.000 1.174 59 K CA 0.382 56.672 56.287 0.004 0.000 0.951 59 K CB 0.720 33.222 32.500 0.003 0.000 1.040 59 K HN 0.494 nan 8.250 nan 0.000 0.536 60 M N 1.858 121.463 119.600 0.008 0.000 2.197 60 M HA 0.435 4.915 4.480 -0.000 0.000 0.301 60 M C -1.114 175.195 176.300 0.014 0.000 0.987 60 M CA -0.378 54.928 55.300 0.009 0.000 0.921 60 M CB 2.184 34.788 32.600 0.006 0.000 1.569 60 M HN -0.109 nan 8.290 nan 0.000 0.431 61 I N 1.938 122.519 120.570 0.018 0.000 2.498 61 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 61 I C 0.408 176.537 176.117 0.021 0.000 1.032 61 I CA -0.783 60.532 61.300 0.027 0.000 1.073 61 I CB 2.351 40.375 38.000 0.040 0.000 1.251 61 I HN 0.731 nan 8.210 nan 0.000 0.426 62 S N 4.143 119.852 115.700 0.016 0.000 2.576 62 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 62 S C 1.230 175.838 174.600 0.014 0.000 1.352 62 S CA -0.001 58.204 58.200 0.009 0.000 1.021 62 S CB 1.487 64.686 63.200 -0.002 0.000 0.887 62 S HN 0.771 nan 8.310 nan 0.000 0.542 63 A N 1.359 124.184 122.820 0.009 0.000 1.969 63 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 63 A C 2.212 179.804 177.584 0.012 0.000 1.169 63 A CA 1.357 53.401 52.037 0.012 0.000 0.635 63 A CB -0.943 18.062 19.000 0.008 0.000 0.810 63 A HN 1.023 nan 8.150 nan 0.000 0.445 64 E N -0.089 120.111 120.200 0.001 0.000 2.285 64 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 64 E C 1.890 178.478 176.600 -0.019 0.000 0.997 64 E CA 0.802 57.196 56.400 -0.010 0.000 0.845 64 E CB -0.365 29.322 29.700 -0.022 0.000 0.782 64 E HN 0.447 nan 8.360 nan 0.000 0.491 65 A N 2.500 125.314 122.820 -0.011 0.000 1.883 65 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 65 A C -0.042 177.573 177.584 0.052 0.000 1.186 65 A CA 1.317 53.338 52.037 -0.026 0.000 0.624 65 A CB -1.354 17.662 19.000 0.026 0.000 0.822 65 A HN 0.285 nan 8.150 nan 0.000 0.444 66 P HA -0.071 nan 4.420 nan 0.000 0.218 66 P C 1.532 178.909 177.300 0.128 0.000 1.149 66 P CA 1.039 64.246 63.100 0.179 0.000 0.817 66 P CB -0.061 31.705 31.700 0.110 0.000 0.785 67 V N -0.508 119.442 119.914 0.059 0.000 2.295 67 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 67 V C 2.379 178.487 176.094 0.023 0.000 1.049 67 V CA 1.647 63.969 62.300 0.037 0.000 1.024 67 V CB -1.238 30.593 31.823 0.013 0.000 0.648 67 V HN 0.079 nan 8.190 nan 0.000 0.447 68 L N -1.373 119.830 121.223 -0.034 0.000 2.046 68 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 68 L C 2.391 179.220 176.870 -0.067 0.000 1.077 68 L CA 1.798 56.577 54.840 -0.102 0.000 0.747 68 L CB -0.568 41.352 42.059 -0.232 0.000 0.896 68 L HN 0.247 nan 8.230 nan 0.000 0.432 69 F N -0.370 119.578 119.950 -0.004 0.000 2.234 69 F HA -0.175 4.352 4.527 0.000 0.000 0.299 69 F C 2.569 178.375 175.800 0.010 0.000 1.087 69 F CA 0.546 58.542 58.000 -0.007 0.000 1.340 69 F CB -0.236 38.752 39.000 -0.019 0.000 1.031 69 F HN 0.043 nan 8.300 nan 0.000 0.500 70 A N 0.068 123.005 122.820 0.196 0.000 1.902 70 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 70 A C 2.044 179.695 177.584 0.111 0.000 1.181 70 A CA 2.019 54.132 52.037 0.126 0.000 0.623 70 A CB -0.546 18.506 19.000 0.085 0.000 0.818 70 A HN 0.235 nan 8.150 nan 0.000 0.443 71 K N 0.101 120.557 120.400 0.092 0.000 2.062 71 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 71 K C 1.971 178.636 176.600 0.110 0.000 1.051 71 K CA 1.510 57.845 56.287 0.080 0.000 0.941 71 K CB -0.602 31.927 32.500 0.049 0.000 0.719 71 K HN 0.289 nan 8.250 nan 0.000 0.440 72 A N 0.677 123.573 122.820 0.125 0.000 1.902 72 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 72 A C 2.375 180.096 177.584 0.228 0.000 1.181 72 A CA 2.015 54.150 52.037 0.164 0.000 0.623 72 A CB -1.067 18.030 19.000 0.163 0.000 0.818 72 A HN 0.416 nan 8.150 nan 0.000 0.443 73 A N -0.871 122.080 122.820 0.217 0.000 1.933 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 73 A C 2.216 179.941 177.584 0.235 0.000 1.175 73 A CA 1.776 53.948 52.037 0.224 0.000 0.628 73 A CB -0.544 18.547 19.000 0.152 0.000 0.814 73 A HN 0.657 nan 8.150 nan 0.000 0.444 74 Q N -0.209 119.692 119.800 0.168 0.000 2.046 74 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 74 Q C 2.052 178.141 176.000 0.148 0.000 0.975 74 Q CA 1.738 57.620 55.803 0.132 0.000 0.836 74 Q CB -0.229 28.565 28.738 0.092 0.000 0.896 74 Q HN 0.710 nan 8.270 nan 0.000 0.428 75 I N 0.356 121.029 120.570 0.171 0.000 2.179 75 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 75 I C 2.316 178.582 176.117 0.248 0.000 1.088 75 I CA 1.183 62.591 61.300 0.180 0.000 1.357 75 I CB -0.400 37.707 38.000 0.179 0.000 1.051 75 I HN 0.219 nan 8.210 nan 0.000 0.409 76 F N 1.771 121.819 119.950 0.163 0.000 2.075 76 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 76 F C 2.307 178.208 175.800 0.168 0.000 1.113 76 F CA 1.676 59.804 58.000 0.214 0.000 1.218 76 F CB -0.299 38.822 39.000 0.202 0.000 0.984 76 F HN -0.117 nan 8.300 nan 0.000 0.472 77 I N -0.293 120.357 120.570 0.133 0.000 2.208 77 I HA -0.347 3.822 4.170 -0.000 0.000 0.245 77 I C 2.258 178.342 176.117 -0.055 0.000 1.097 77 I CA 1.826 63.112 61.300 -0.022 0.000 1.363 77 I CB -0.891 37.160 38.000 0.084 0.000 1.051 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 T N -0.270 114.293 114.554 0.015 0.000 2.674 78 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 78 T C 1.824 176.529 174.700 0.008 0.000 1.039 78 T CA 1.760 63.865 62.100 0.009 0.000 1.150 78 T CB -0.223 68.664 68.868 0.032 0.000 0.864 78 T HN 0.288 nan 8.240 nan 0.000 0.427 79 E N 0.773 121.001 120.200 0.047 0.000 2.106 79 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 79 E C 1.972 178.650 176.600 0.129 0.000 0.984 79 E CA 0.610 57.067 56.400 0.095 0.000 0.806 79 E CB -0.488 29.334 29.700 0.204 0.000 0.750 79 E HN 0.311 nan 8.360 nan 0.000 0.458 80 L N 0.130 121.350 121.223 -0.006 0.000 2.046 80 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 80 L C 2.111 178.950 176.870 -0.053 0.000 1.077 80 L CA 2.185 56.934 54.840 -0.152 0.000 0.747 80 L CB -0.954 40.660 42.059 -0.742 0.000 0.896 80 L HN 0.140 nan 8.230 nan 0.000 0.432 81 T N -0.010 114.511 114.554 -0.055 0.000 2.737 81 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 81 T C 1.921 176.665 174.700 0.073 0.000 1.038 81 T CA 1.681 63.785 62.100 0.007 0.000 1.144 81 T CB -0.444 68.411 68.868 -0.021 0.000 0.866 81 T HN 0.420 nan 8.240 nan 0.000 0.434 82 L N 0.715 121.964 121.223 0.044 0.000 2.012 82 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 82 L C 2.693 179.620 176.870 0.095 0.000 1.073 82 L CA 1.646 56.524 54.840 0.063 0.000 0.748 82 L CB -0.184 41.882 42.059 0.011 0.000 0.891 82 L HN 0.148 nan 8.230 nan 0.000 0.431 83 R N -0.421 120.125 120.500 0.078 0.000 2.115 83 R HA -0.085 4.254 4.340 -0.000 0.000 0.230 83 R C 2.319 178.689 176.300 0.117 0.000 1.111 83 R CA 1.117 57.260 56.100 0.072 0.000 0.976 83 R CB -0.410 29.972 30.300 0.136 0.000 0.870 83 R HN 0.530 nan 8.270 nan 0.000 0.445 84 A N 0.796 123.713 122.820 0.162 0.000 1.930 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 84 A C 1.829 179.509 177.584 0.160 0.000 1.175 84 A CA 0.733 52.884 52.037 0.190 0.000 0.627 84 A CB -0.863 18.219 19.000 0.137 0.000 0.815 84 A HN 0.595 nan 8.150 nan 0.000 0.443 85 W N 0.704 121.992 121.300 -0.019 0.000 2.421 85 W HA -0.152 4.508 4.660 0.000 0.000 0.270 85 W C 1.503 177.968 176.519 -0.091 0.000 1.233 85 W CA 1.378 58.700 57.345 -0.039 0.000 1.226 85 W CB -0.130 29.307 29.460 -0.040 0.000 1.121 85 W HN 0.356 nan 8.180 nan 0.000 0.579 86 I N -0.028 120.463 120.570 -0.130 0.000 2.208 86 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 86 I C 2.409 178.238 176.117 -0.479 0.000 1.097 86 I CA 1.352 62.452 61.300 -0.333 0.000 1.363 86 I CB -0.744 36.991 38.000 -0.442 0.000 1.051 86 I HN -0.057 nan 8.210 nan 0.000 0.413 87 H N -0.239 118.758 119.070 -0.122 0.000 2.470 87 H HA -0.018 4.538 4.556 -0.000 0.000 0.289 87 H C 2.358 177.553 175.328 -0.223 0.000 1.033 87 H CA 1.515 57.484 56.048 -0.132 0.000 1.331 87 H CB -0.469 29.250 29.762 -0.071 0.000 1.414 87 H HN 0.309 nan 8.280 nan 0.000 0.545 88 T N 1.008 115.389 114.554 -0.289 0.000 2.708 88 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 88 T C 1.877 176.231 174.700 -0.577 0.000 1.037 88 T CA 1.163 62.975 62.100 -0.480 0.000 1.146 88 T CB -0.004 68.355 68.868 -0.848 0.000 0.865 88 T HN 0.464 nan 8.240 nan 0.000 0.435 89 E N 0.606 120.370 120.200 -0.727 0.000 2.106 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 89 E C 2.047 178.491 176.600 -0.260 0.000 0.984 89 E CA 0.975 57.078 56.400 -0.495 0.000 0.806 89 E CB -0.165 29.286 29.700 -0.416 0.000 0.750 89 E HN 0.371 nan 8.360 nan 0.000 0.458 90 D N 0.774 121.045 120.400 -0.216 0.000 2.218 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 90 D C 1.298 177.542 176.300 -0.092 0.000 0.976 90 D CA 0.840 54.770 54.000 -0.116 0.000 0.853 90 D CB -0.033 40.729 40.800 -0.064 0.000 0.939 90 D HN 0.001 nan 8.370 nan 0.000 0.481 91 N N 0.317 118.947 118.700 -0.115 0.000 2.322 91 N HA -0.013 4.727 4.740 -0.000 0.000 0.194 91 N C -0.109 175.341 175.510 -0.100 0.000 1.126 91 N CA 0.137 53.133 53.050 -0.090 0.000 0.845 91 N CB 0.459 38.897 38.487 -0.081 0.000 0.976 91 N HN 0.063 nan 8.380 nan 0.000 0.475 92 K N 0.370 120.695 120.400 -0.125 0.000 3.069 92 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 92 K C -0.062 176.474 176.600 -0.106 0.000 1.082 92 K CA 0.679 56.903 56.287 -0.105 0.000 0.782 92 K CB -1.666 30.797 32.500 -0.062 0.000 1.230 92 K HN 0.441 nan 8.250 nan 0.000 0.488 93 R N 0.088 120.490 120.500 -0.163 0.000 2.674 93 R HA 0.361 4.701 4.340 -0.000 0.000 0.266 93 R C 1.181 177.383 176.300 -0.164 0.000 1.016 93 R CA -0.845 55.174 56.100 -0.136 0.000 1.062 93 R CB 0.830 31.051 30.300 -0.132 0.000 1.142 93 R HN -0.057 nan 8.270 nan 0.000 0.517 94 R N -0.138 120.344 120.500 -0.030 0.000 2.437 94 R HA 0.169 4.509 4.340 -0.000 0.000 0.257 94 R C -0.263 176.183 176.300 0.244 0.000 0.927 94 R CA 0.252 56.432 56.100 0.133 0.000 1.078 94 R CB 0.897 31.282 30.300 0.142 0.000 1.161 94 R HN 0.473 nan 8.270 nan 0.000 0.529 95 T N 1.760 116.382 114.554 0.113 0.000 2.786 95 T HA 0.352 4.702 4.350 -0.000 0.000 0.283 95 T C -0.218 174.560 174.700 0.130 0.000 0.992 95 T CA -0.470 61.722 62.100 0.154 0.000 0.954 95 T CB 1.931 70.847 68.868 0.081 0.000 0.934 95 T HN 0.021 nan 8.240 nan 0.000 0.440 96 L N 4.324 125.701 121.223 0.257 0.000 2.410 96 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 96 L C 0.003 176.935 176.870 0.104 0.000 1.144 96 L CA 0.053 55.018 54.840 0.209 0.000 0.863 96 L CB 0.386 42.647 42.059 0.336 0.000 1.140 96 L HN 0.650 nan 8.230 nan 0.000 0.463 97 Q N 3.305 123.139 119.800 0.057 0.000 2.359 97 Q HA 0.300 4.640 4.340 -0.000 0.000 0.275 97 Q C 0.358 176.372 176.000 0.023 0.000 1.082 97 Q CA -0.800 55.022 55.803 0.032 0.000 0.849 97 Q CB 2.047 30.791 28.738 0.011 0.000 1.377 97 Q HN 0.576 nan 8.270 nan 0.000 0.452 98 R N 1.439 121.945 120.500 0.011 0.000 2.105 98 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 98 R C 1.522 177.817 176.300 -0.009 0.000 1.135 98 R CA 2.220 58.320 56.100 -0.000 0.000 0.967 98 R CB -0.111 30.185 30.300 -0.006 0.000 0.861 98 R HN 0.764 nan 8.270 nan 0.000 0.442 99 N N 0.334 119.027 118.700 -0.012 0.000 2.381 99 N HA -0.183 4.556 4.740 -0.000 0.000 0.182 99 N C 0.596 176.089 175.510 -0.029 0.000 1.025 99 N CA 1.495 54.530 53.050 -0.025 0.000 0.888 99 N CB -0.359 38.111 38.487 -0.028 0.000 0.965 99 N HN 0.271 nan 8.380 nan 0.000 0.438 100 D N 0.979 121.380 120.400 0.000 0.000 2.149 100 D HA 0.033 4.673 4.640 -0.000 0.000 0.201 100 D C 2.133 178.469 176.300 0.060 0.000 0.972 100 D CA 0.522 54.547 54.000 0.043 0.000 0.835 100 D CB 0.038 40.878 40.800 0.067 0.000 0.966 100 D HN 0.377 nan 8.370 nan 0.000 0.476 101 I N 1.344 121.932 120.570 0.030 0.000 2.202 101 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 101 I C 2.554 178.662 176.117 -0.015 0.000 1.091 101 I CA 0.854 62.159 61.300 0.008 0.000 1.368 101 I CB -0.223 37.760 38.000 -0.028 0.000 1.058 101 I HN -0.103 nan 8.210 nan 0.000 0.410 102 A N 0.517 123.317 122.820 -0.033 0.000 1.908 102 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 102 A C 2.292 179.842 177.584 -0.056 0.000 1.181 102 A CA 2.136 54.146 52.037 -0.044 0.000 0.627 102 A CB -0.605 18.367 19.000 -0.046 0.000 0.818 102 A HN 0.413 nan 8.150 nan 0.000 0.445 103 M N 0.243 119.775 119.600 -0.113 0.000 2.099 103 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 103 M C 2.152 178.345 176.300 -0.179 0.000 1.067 103 M CA 1.818 56.963 55.300 -0.259 0.000 1.124 103 M CB -0.711 31.548 32.600 -0.569 0.000 1.353 103 M HN 0.350 nan 8.290 nan 0.000 0.410 104 A N 0.154 122.983 122.820 0.015 0.000 1.940 104 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 104 A C 2.226 180.002 177.584 0.319 0.000 1.176 104 A CA 2.054 54.255 52.037 0.274 0.000 0.631 104 A CB -1.256 17.936 19.000 0.320 0.000 0.814 104 A HN 0.629 nan 8.150 nan 0.000 0.446 105 I N 0.279 120.983 120.570 0.223 0.000 2.286 105 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 105 I C 2.630 178.880 176.117 0.222 0.000 1.115 105 I CA 1.785 63.247 61.300 0.270 0.000 1.392 105 I CB -0.341 37.691 38.000 0.053 0.000 1.065 105 I HN 0.558 nan 8.210 nan 0.000 0.418 106 T N -2.365 112.260 114.554 0.118 0.000 3.118 106 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 106 T C 1.422 176.187 174.700 0.108 0.000 1.139 106 T CA 0.448 62.598 62.100 0.083 0.000 1.085 106 T CB 0.010 68.890 68.868 0.021 0.000 0.934 106 T HN 0.132 nan 8.240 nan 0.000 0.518 107 K N 0.075 120.574 120.400 0.165 0.000 2.374 107 K HA 0.326 4.645 4.320 -0.000 0.000 0.202 107 K C -0.685 176.048 176.600 0.222 0.000 1.040 107 K CA -0.264 56.122 56.287 0.165 0.000 1.085 107 K CB 0.497 33.101 32.500 0.174 0.000 0.873 107 K HN 0.424 nan 8.250 nan 0.000 0.539 108 F N 2.566 122.519 119.950 0.006 0.000 2.539 108 F HA 0.160 4.687 4.527 -0.000 0.000 0.328 108 F C 0.319 176.071 175.800 -0.081 0.000 1.148 108 F CA -2.328 55.592 58.000 -0.135 0.000 0.940 108 F CB 1.390 40.124 39.000 -0.443 0.000 1.194 108 F HN -0.031 nan 8.300 nan 0.000 0.438 109 D N 1.713 122.047 120.400 -0.110 0.000 2.182 109 D HA -0.255 4.385 4.640 -0.000 0.000 0.201 109 D C 1.486 177.609 176.300 -0.295 0.000 0.986 109 D CA 1.384 55.290 54.000 -0.157 0.000 0.847 109 D CB -0.381 40.355 40.800 -0.106 0.000 0.942 109 D HN 0.718 nan 8.370 nan 0.000 0.467 110 Q N -1.390 117.900 119.800 -0.850 0.000 2.291 110 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 110 Q C 0.461 176.494 176.000 0.054 0.000 0.976 110 Q CA 0.725 56.140 55.803 -0.646 0.000 0.875 110 Q CB -0.008 27.921 28.738 -1.348 0.000 0.927 110 Q HN 0.296 nan 8.270 nan 0.000 0.450 111 F N -0.088 119.836 119.950 -0.045 0.000 2.641 111 F HA 0.128 4.655 4.527 -0.000 0.000 0.302 111 F C 1.062 176.849 175.800 -0.022 0.000 1.098 111 F CA -0.464 57.582 58.000 0.077 0.000 1.318 111 F CB 0.098 39.160 39.000 0.103 0.000 1.035 111 F HN -0.007 nan 8.300 nan 0.000 0.551 112 D N 0.703 121.239 120.400 0.226 0.000 2.158 112 D HA -0.256 4.383 4.640 -0.000 0.000 0.197 112 D C 2.182 178.562 176.300 0.134 0.000 0.995 112 D CA 1.500 55.587 54.000 0.144 0.000 0.846 112 D CB -0.560 40.313 40.800 0.122 0.000 0.941 112 D HN 0.440 nan 8.370 nan 0.000 0.456 113 F N -0.311 119.694 119.950 0.092 0.000 2.494 113 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 113 F C 1.583 177.422 175.800 0.065 0.000 1.106 113 F CA 0.590 58.629 58.000 0.065 0.000 1.452 113 F CB -0.508 38.522 39.000 0.051 0.000 1.085 113 F HN -0.091 nan 8.300 nan 0.000 0.569 114 L N 0.124 120.982 121.223 -0.608 0.000 2.607 114 L HA 0.179 4.518 4.340 -0.000 0.000 0.228 114 L C 2.122 178.877 176.870 -0.191 0.000 1.123 114 L CA -0.111 54.434 54.840 -0.491 0.000 0.890 114 L CB -0.295 41.382 42.059 -0.637 0.000 1.103 114 L HN 0.194 nan 8.230 nan 0.000 0.468 115 I N 0.572 121.083 120.570 -0.098 0.000 2.194 115 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 115 I C 1.585 177.681 176.117 -0.035 0.000 1.093 115 I CA 1.471 62.748 61.300 -0.039 0.000 1.355 115 I CB -0.156 37.843 38.000 -0.001 0.000 1.046 115 I HN 0.327 nan 8.210 nan 0.000 0.413 116 D N 0.072 120.456 120.400 -0.027 0.000 2.349 116 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 116 D C 2.071 178.356 176.300 -0.025 0.000 1.016 116 D CA 0.534 54.524 54.000 -0.017 0.000 0.870 116 D CB 0.315 41.114 40.800 -0.001 0.000 0.917 116 D HN 0.261 nan 8.370 nan 0.000 0.524 117 I N 0.266 120.809 120.570 -0.045 0.000 2.400 117 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 117 I C 0.944 177.032 176.117 -0.048 0.000 1.109 117 I CA 0.798 62.070 61.300 -0.046 0.000 1.425 117 I CB -0.186 37.773 38.000 -0.069 0.000 1.094 117 I HN -0.237 nan 8.210 nan 0.000 0.425 118 V N 4.080 123.956 119.914 -0.062 0.000 2.383 118 V HA 0.271 4.391 4.120 -0.000 0.000 0.261 118 V C -2.394 173.672 176.094 -0.046 0.000 0.987 118 V CA -1.199 61.069 62.300 -0.054 0.000 0.853 118 V CB 0.959 32.741 31.823 -0.069 0.000 1.095 118 V HN 0.100 nan 8.190 nan 0.000 0.461 119 P HA 0.365 nan 4.420 nan 0.000 0.277 119 P C -0.078 177.204 177.300 -0.030 0.000 1.240 119 P CA -0.396 62.687 63.100 -0.028 0.000 0.798 119 P CB 1.492 33.179 31.700 -0.021 0.000 0.979 120 R N 0.000 120.481 120.500 -0.031 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 120 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535