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 1q5y_1_A DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEKRDLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PKED 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.688 174.700 -0.020 0.000 1.109 50 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 50 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 51 Q N 1.601 121.386 119.800 -0.025 0.000 2.199 51 Q HA 0.871 5.211 4.340 -0.000 0.000 0.232 51 Q C 0.402 176.375 176.000 -0.046 0.000 0.969 51 Q CA 0.566 56.337 55.803 -0.053 0.000 0.925 51 Q CB 1.187 29.888 28.738 -0.061 0.000 1.198 51 Q HN 1.104 nan 8.270 nan 0.000 0.494 52 G N -0.124 108.611 108.800 -0.108 0.000 2.360 52 G HA2 0.300 4.260 3.960 -0.000 0.000 0.276 52 G HA3 0.300 4.260 3.960 -0.000 0.000 0.276 52 G C -1.781 172.964 174.900 -0.259 0.000 1.256 52 G CA -0.799 44.266 45.100 -0.057 0.000 0.890 52 G HN 0.449 nan 8.290 nan 0.000 0.486 53 F N 0.284 120.237 119.950 0.006 0.000 2.618 53 F HA 0.891 5.418 4.527 -0.000 0.000 0.332 53 F C 0.672 176.482 175.800 0.015 0.000 1.061 53 F CA 0.123 58.128 58.000 0.009 0.000 0.974 53 F CB 2.531 41.537 39.000 0.010 0.000 1.310 53 F HN 0.909 nan 8.300 nan 0.000 0.491 54 A N 0.231 123.185 122.820 0.224 0.000 2.606 54 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 54 A C -2.123 175.550 177.584 0.147 0.000 1.082 54 A CA -0.702 51.421 52.037 0.144 0.000 0.685 54 A CB 1.511 20.569 19.000 0.097 0.000 1.284 54 A HN 0.452 nan 8.150 nan 0.000 0.408 55 V N 1.416 121.397 119.914 0.111 0.000 2.407 55 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 55 V C -0.906 175.255 176.094 0.112 0.000 1.018 55 V CA -0.363 62.003 62.300 0.109 0.000 0.842 55 V CB 1.076 32.953 31.823 0.090 0.000 0.996 55 V HN 0.832 nan 8.190 nan 0.000 0.426 56 L N 5.912 127.225 121.223 0.150 0.000 2.313 56 L HA 0.874 5.214 4.340 -0.000 0.000 0.283 56 L C 0.108 177.099 176.870 0.201 0.000 1.013 56 L CA 0.356 55.313 54.840 0.195 0.000 0.816 56 L CB 1.860 44.076 42.059 0.262 0.000 1.236 56 L HN 0.767 nan 8.230 nan 0.000 0.419 57 S N 3.693 119.516 115.700 0.205 0.000 2.568 57 S HA 0.940 5.409 4.470 -0.000 0.000 0.293 57 S C -1.046 173.669 174.600 0.192 0.000 1.089 57 S CA -0.542 57.685 58.200 0.045 0.000 0.945 57 S CB 1.740 64.966 63.200 0.043 0.000 1.077 57 S HN 0.800 nan 8.310 nan 0.000 0.485 58 Y N -2.340 118.032 120.300 0.120 0.000 2.702 58 Y HA 0.737 5.287 4.550 -0.000 0.000 0.336 58 Y C -1.889 174.105 175.900 0.156 0.000 1.203 58 Y CA -1.502 56.682 58.100 0.140 0.000 1.072 58 Y CB 0.445 38.974 38.460 0.115 0.000 1.327 58 Y HN 0.545 nan 8.280 nan 0.000 0.456 59 V N 2.592 122.715 119.914 0.348 0.000 2.604 59 V HA 0.710 4.830 4.120 -0.000 0.000 0.305 59 V C -1.190 175.120 176.094 0.360 0.000 1.043 59 V CA -0.792 61.656 62.300 0.247 0.000 0.888 59 V CB 1.463 33.425 31.823 0.231 0.000 0.995 59 V HN 0.920 nan 8.190 nan 0.000 0.429 60 Y N 0.718 121.113 120.300 0.158 0.000 2.638 60 Y HA 0.712 5.262 4.550 -0.000 0.000 0.335 60 Y C -0.680 175.297 175.900 0.129 0.000 1.155 60 Y CA -1.463 56.719 58.100 0.138 0.000 1.046 60 Y CB 1.287 39.844 38.460 0.162 0.000 1.303 60 Y HN 0.563 nan 8.280 nan 0.000 0.460 61 E N 1.285 121.599 120.200 0.190 0.000 2.194 61 E HA 0.108 4.458 4.350 -0.000 0.000 0.284 61 E C -0.073 176.610 176.600 0.138 0.000 1.035 61 E CA -0.293 56.147 56.400 0.066 0.000 0.836 61 E CB 0.550 30.266 29.700 0.026 0.000 1.070 61 E HN 0.937 nan 8.360 nan 0.000 0.401 62 H N 1.829 120.950 119.070 0.085 0.000 2.491 62 H HA -0.044 4.512 4.556 0.000 0.000 0.290 62 H C 1.722 177.156 175.328 0.177 0.000 1.050 62 H CA 1.284 57.457 56.048 0.207 0.000 1.309 62 H CB 0.007 29.854 29.762 0.141 0.000 1.392 62 H HN 0.577 nan 8.280 nan 0.000 0.554 63 E N 2.454 122.423 120.200 -0.385 0.000 2.347 63 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 63 E C 0.953 177.533 176.600 -0.034 0.000 1.008 63 E CA 0.451 56.725 56.400 -0.210 0.000 0.852 63 E CB -0.361 29.165 29.700 -0.290 0.000 0.783 63 E HN 0.677 nan 8.360 nan 0.000 0.505 64 K N 1.426 121.836 120.400 0.017 0.000 2.054 64 K HA 0.131 4.451 4.320 -0.000 0.000 0.242 64 K C 0.875 177.523 176.600 0.080 0.000 1.157 64 K CA -0.526 55.793 56.287 0.053 0.000 1.079 64 K CB 0.439 32.984 32.500 0.075 0.000 1.331 64 K HN 0.007 nan 8.250 nan 0.000 0.317 65 R N 1.221 121.757 120.500 0.061 0.000 2.120 65 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 65 R C 0.988 177.316 176.300 0.047 0.000 1.123 65 R CA 1.283 57.425 56.100 0.071 0.000 0.975 65 R CB -0.144 30.188 30.300 0.054 0.000 0.866 65 R HN 0.566 nan 8.270 nan 0.000 0.446 66 D N 0.389 120.805 120.400 0.026 0.000 2.123 66 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 66 D C 1.978 178.273 176.300 -0.008 0.000 0.976 66 D CA 0.546 54.550 54.000 0.008 0.000 0.831 66 D CB -0.154 40.647 40.800 0.001 0.000 0.974 66 D HN 0.049 nan 8.370 nan 0.000 0.469 67 L N 1.458 122.675 121.223 -0.011 0.000 1.989 67 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 67 L C 2.249 179.056 176.870 -0.106 0.000 1.071 67 L CA 2.081 56.887 54.840 -0.057 0.000 0.749 67 L CB -0.671 41.367 42.059 -0.035 0.000 0.890 67 L HN -0.038 nan 8.230 nan 0.000 0.431 68 A N -1.599 121.193 122.820 -0.046 0.000 1.940 68 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 68 A C 2.399 179.967 177.584 -0.026 0.000 1.176 68 A CA 2.057 54.056 52.037 -0.065 0.000 0.631 68 A CB -0.978 18.143 19.000 0.202 0.000 0.814 68 A HN 0.550 nan 8.150 nan 0.000 0.446 69 S N -0.825 114.878 115.700 0.005 0.000 2.383 69 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 69 S C 2.519 177.113 174.600 -0.010 0.000 1.026 69 S CA 1.620 59.824 58.200 0.007 0.000 0.981 69 S CB -0.504 62.700 63.200 0.008 0.000 0.818 69 S HN 0.838 nan 8.310 nan 0.000 0.472 70 R N 1.389 121.868 120.500 -0.034 0.000 2.083 70 R HA 0.006 4.346 4.340 -0.000 0.000 0.237 70 R C 2.058 178.328 176.300 -0.049 0.000 1.137 70 R CA 1.929 58.003 56.100 -0.044 0.000 0.951 70 R CB -1.649 28.608 30.300 -0.071 0.000 0.851 70 R HN 0.561 nan 8.270 nan 0.000 0.434 71 I N 0.144 120.649 120.570 -0.109 0.000 2.179 71 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 71 I C 2.596 178.741 176.117 0.047 0.000 1.088 71 I CA 1.692 62.921 61.300 -0.119 0.000 1.357 71 I CB -0.350 37.486 38.000 -0.272 0.000 1.051 71 I HN 0.283 nan 8.210 nan 0.000 0.409 72 V N -0.388 119.574 119.914 0.079 0.000 2.358 72 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 72 V C 2.466 178.685 176.094 0.208 0.000 1.047 72 V CA 2.350 64.757 62.300 0.178 0.000 1.035 72 V CB 0.079 31.982 31.823 0.134 0.000 0.658 72 V HN 0.373 nan 8.190 nan 0.000 0.452 73 S N -0.016 115.745 115.700 0.103 0.000 2.383 73 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 73 S C 2.130 176.845 174.600 0.191 0.000 1.026 73 S CA 1.974 60.233 58.200 0.098 0.000 0.981 73 S CB -0.850 62.372 63.200 0.036 0.000 0.818 73 S HN 0.892 nan 8.310 nan 0.000 0.472 74 T N 0.915 115.588 114.554 0.197 0.000 2.788 74 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 74 T C 1.790 176.793 174.700 0.506 0.000 1.044 74 T CA 1.527 63.823 62.100 0.326 0.000 1.139 74 T CB -0.475 68.528 68.868 0.225 0.000 0.867 74 T HN 0.304 nan 8.240 nan 0.000 0.454 75 Q N -0.543 119.518 119.800 0.434 0.000 2.119 75 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 75 Q C 2.166 178.298 176.000 0.221 0.000 0.972 75 Q CA 1.040 57.055 55.803 0.353 0.000 0.847 75 Q CB -0.018 28.912 28.738 0.320 0.000 0.903 75 Q HN 0.789 nan 8.270 nan 0.000 0.433 76 H N -2.282 116.882 119.070 0.157 0.000 2.428 76 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 76 H C 2.260 177.669 175.328 0.136 0.000 1.062 76 H CA 1.276 57.403 56.048 0.132 0.000 1.350 76 H CB 0.092 29.896 29.762 0.070 0.000 1.403 76 H HN 0.597 nan 8.280 nan 0.000 0.533 77 H N 0.496 119.677 119.070 0.184 0.000 2.353 77 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 77 H C 0.950 176.115 175.328 -0.273 0.000 1.090 77 H CA 1.566 57.592 56.048 -0.038 0.000 1.327 77 H CB -0.896 28.799 29.762 -0.111 0.000 1.383 77 H HN 0.478 nan 8.280 nan 0.000 0.508 78 H N 0.050 119.107 119.070 -0.022 0.000 2.591 78 H HA 0.136 4.692 4.556 -0.000 0.000 0.302 78 H C 1.641 176.821 175.328 -0.246 0.000 1.163 78 H CA 0.265 56.191 56.048 -0.203 0.000 1.049 78 H CB -0.509 29.007 29.762 -0.409 0.000 1.543 78 H HN 0.926 nan 8.280 nan 0.000 0.523 79 H N 0.292 119.298 119.070 -0.107 0.000 2.489 79 H HA -0.123 4.433 4.556 -0.000 0.000 0.293 79 H C 1.056 176.305 175.328 -0.132 0.000 1.066 79 H CA 1.312 57.271 56.048 -0.148 0.000 1.305 79 H CB 0.262 29.916 29.762 -0.180 0.000 1.386 79 H HN 0.583 nan 8.280 nan 0.000 0.551 80 D N 1.827 121.951 120.400 -0.461 0.000 2.182 80 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 80 D C 2.012 178.195 176.300 -0.194 0.000 0.986 80 D CA 0.767 54.578 54.000 -0.315 0.000 0.847 80 D CB -0.511 40.102 40.800 -0.311 0.000 0.942 80 D HN 0.462 nan 8.370 nan 0.000 0.467 81 L N 0.099 121.191 121.223 -0.217 0.000 2.446 81 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 81 L C 1.413 178.159 176.870 -0.207 0.000 1.116 81 L CA -0.029 54.666 54.840 -0.240 0.000 0.844 81 L CB 0.044 41.888 42.059 -0.358 0.000 0.970 81 L HN -0.050 nan 8.230 nan 0.000 0.457 82 S N -0.768 114.836 115.700 -0.160 0.000 2.457 82 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 82 S C 0.816 175.410 174.600 -0.009 0.000 1.163 82 S CA -0.699 57.455 58.200 -0.075 0.000 1.078 82 S CB 1.879 65.045 63.200 -0.057 0.000 0.987 82 S HN -0.027 nan 8.310 nan 0.000 0.482 83 V N 4.280 124.216 119.914 0.037 0.000 2.341 83 V HA 0.490 4.610 4.120 -0.000 0.000 0.240 83 V C 1.056 177.184 176.094 0.057 0.000 1.035 83 V CA 1.301 63.641 62.300 0.067 0.000 1.033 83 V CB -0.724 31.180 31.823 0.135 0.000 0.678 83 V HN 1.034 nan 8.190 nan 0.000 0.464 84 A N -1.323 121.538 122.820 0.068 0.000 2.586 84 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 84 A C -0.809 176.824 177.584 0.081 0.000 1.062 84 A CA -0.297 51.778 52.037 0.063 0.000 0.666 84 A CB 1.405 20.436 19.000 0.051 0.000 1.281 84 A HN 0.087 nan 8.150 nan 0.000 0.421 85 T N 1.083 115.689 114.554 0.087 0.000 2.848 85 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 85 T C -1.123 173.624 174.700 0.079 0.000 0.995 85 T CA -0.299 61.861 62.100 0.101 0.000 0.970 85 T CB 1.249 70.210 68.868 0.156 0.000 0.976 85 T HN 0.815 nan 8.240 nan 0.000 0.441 86 L N 3.600 124.852 121.223 0.047 0.000 2.289 86 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 86 L C -0.578 176.305 176.870 0.022 0.000 1.049 86 L CA -0.273 54.582 54.840 0.025 0.000 0.804 86 L CB 0.669 42.724 42.059 -0.007 0.000 1.195 86 L HN 0.787 nan 8.230 nan 0.000 0.428 87 H N 3.400 122.411 119.070 -0.100 0.000 2.529 87 H HA 0.734 5.290 4.556 -0.000 0.000 0.348 87 H C -1.604 173.554 175.328 -0.283 0.000 1.079 87 H CA -0.863 55.086 56.048 -0.165 0.000 1.198 87 H CB 1.645 31.329 29.762 -0.129 0.000 1.521 87 H HN 0.435 nan 8.280 nan 0.000 0.514 88 V N 5.616 125.383 119.914 -0.246 0.000 2.444 88 V HA 0.122 4.242 4.120 -0.000 0.000 0.294 88 V C -0.386 175.585 176.094 -0.205 0.000 1.022 88 V CA -0.946 61.231 62.300 -0.204 0.000 0.850 88 V CB 1.240 32.975 31.823 -0.146 0.000 0.992 88 V HN 0.857 nan 8.190 nan 0.000 0.426 89 H N 6.073 125.197 119.070 0.090 0.000 3.118 89 H HA 0.216 4.771 4.556 -0.000 0.000 0.266 89 H C 1.276 176.579 175.328 -0.041 0.000 1.465 89 H CA -0.096 55.973 56.048 0.035 0.000 1.460 89 H CB 0.397 30.163 29.762 0.007 0.000 1.661 89 H HN 0.787 nan 8.280 nan 0.000 0.516 90 I N -0.250 120.327 120.570 0.012 0.000 2.546 90 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 90 I C 0.218 176.325 176.117 -0.017 0.000 1.163 90 I CA 0.499 61.785 61.300 -0.023 0.000 1.457 90 I CB 0.024 37.994 38.000 -0.051 0.000 1.092 90 I HN 0.305 nan 8.210 nan 0.000 0.434 91 N N -1.919 116.781 118.700 -0.001 0.000 3.277 91 N HA 0.148 4.888 4.740 -0.000 0.000 0.278 91 N C 0.441 175.947 175.510 -0.008 0.000 1.544 91 N CA -0.702 52.331 53.050 -0.029 0.000 0.869 91 N CB 0.213 38.708 38.487 0.014 0.000 1.584 91 N HN -0.139 nan 8.380 nan 0.000 0.564 92 H N -0.728 118.382 119.070 0.066 0.000 2.422 92 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 92 H C -0.047 175.397 175.328 0.194 0.000 1.098 92 H CA 1.906 58.012 56.048 0.095 0.000 1.315 92 H CB 0.138 29.941 29.762 0.068 0.000 1.382 92 H HN 0.547 nan 8.280 nan 0.000 0.523 93 D N -0.031 120.517 120.400 0.246 0.000 2.324 93 D HA 0.011 4.651 4.640 -0.000 0.000 0.212 93 D C 0.117 176.518 176.300 0.168 0.000 0.984 93 D CA 0.440 54.542 54.000 0.170 0.000 0.885 93 D CB 0.404 41.249 40.800 0.074 0.000 0.996 93 D HN 0.231 nan 8.370 nan 0.000 0.505 94 D N -0.113 120.358 120.400 0.118 0.000 2.252 94 D HA 0.300 4.940 4.640 -0.000 0.000 0.245 94 D C -0.471 175.809 176.300 -0.033 0.000 1.009 94 D CA -0.322 53.696 54.000 0.030 0.000 0.870 94 D CB 2.180 42.990 40.800 0.018 0.000 1.251 94 D HN -0.060 nan 8.370 nan 0.000 0.460 95 C N 1.566 120.725 119.300 -0.236 0.000 2.417 95 C HA 0.562 5.022 4.460 -0.000 0.000 0.324 95 C C -0.342 174.378 174.990 -0.450 0.000 1.240 95 C CA -0.789 57.962 59.018 -0.446 0.000 1.632 95 C CB 0.705 27.966 27.740 -0.799 0.000 2.241 95 C HN 0.479 nan 8.230 nan 0.000 0.499 96 L N 3.509 124.470 121.223 -0.436 0.000 2.287 96 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 96 L C -0.302 176.295 176.870 -0.456 0.000 1.022 96 L CA 0.506 55.148 54.840 -0.330 0.000 0.814 96 L CB 0.555 42.484 42.059 -0.217 0.000 1.217 96 L HN 0.709 nan 8.230 nan 0.000 0.420 97 E N 5.143 125.056 120.200 -0.479 0.000 2.238 97 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 97 E C -1.347 174.952 176.600 -0.502 0.000 0.887 97 E CA -0.641 55.477 56.400 -0.471 0.000 0.769 97 E CB 2.448 31.904 29.700 -0.407 0.000 1.187 97 E HN 0.544 nan 8.360 nan 0.000 0.416 98 I N 2.074 122.506 120.570 -0.229 0.000 2.439 98 I HA 0.379 4.549 4.170 -0.000 0.000 0.283 98 I C -0.514 175.607 176.117 0.007 0.000 1.023 98 I CA -0.464 60.773 61.300 -0.106 0.000 1.100 98 I CB 1.840 39.806 38.000 -0.056 0.000 1.238 98 I HN 0.413 nan 8.210 nan 0.000 0.445 99 A N 6.296 129.168 122.820 0.087 0.000 2.276 99 A HA 0.748 5.068 4.320 -0.000 0.000 0.316 99 A C -0.374 177.300 177.584 0.151 0.000 1.229 99 A CA -0.542 51.594 52.037 0.164 0.000 0.851 99 A CB 0.818 19.996 19.000 0.295 0.000 1.165 99 A HN 0.450 nan 8.150 nan 0.000 0.513 100 V N 4.536 124.527 119.914 0.129 0.000 2.406 100 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 100 V C 0.068 176.251 176.094 0.149 0.000 1.043 100 V CA 0.064 62.451 62.300 0.145 0.000 0.915 100 V CB 0.601 32.504 31.823 0.133 0.000 0.988 100 V HN 0.738 nan 8.190 nan 0.000 0.466 101 L N 4.876 126.189 121.223 0.151 0.000 2.330 101 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 101 L C -0.250 176.621 176.870 0.002 0.000 1.013 101 L CA -0.739 54.136 54.840 0.059 0.000 0.816 101 L CB 1.885 43.978 42.059 0.056 0.000 1.287 101 L HN 0.543 nan 8.230 nan 0.000 0.435 102 K N 0.949 121.248 120.400 -0.167 0.000 2.513 102 K HA 0.751 5.071 4.320 -0.000 0.000 0.251 102 K C -0.810 175.597 176.600 -0.322 0.000 0.939 102 K CA -0.231 55.780 56.287 -0.460 0.000 0.793 102 K CB 2.333 34.465 32.500 -0.613 0.000 1.241 102 K HN 0.836 nan 8.250 nan 0.000 0.431 103 G N 2.314 110.925 108.800 -0.314 0.000 2.350 103 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.276 103 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.276 103 G C -1.723 173.094 174.900 -0.138 0.000 1.313 103 G CA -0.818 44.164 45.100 -0.197 0.000 0.903 103 G HN 0.700 nan 8.290 nan 0.000 0.490 104 D N 0.238 120.586 120.400 -0.088 0.000 2.493 104 D HA 0.255 4.895 4.640 -0.000 0.000 0.240 104 D C 2.006 178.285 176.300 -0.034 0.000 1.142 104 D CA -0.081 53.888 54.000 -0.051 0.000 0.872 104 D CB 0.468 41.249 40.800 -0.032 0.000 1.173 104 D HN 0.291 nan 8.370 nan 0.000 0.467 105 M N 3.195 122.782 119.600 -0.022 0.000 2.279 105 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 105 M C 2.024 178.331 176.300 0.011 0.000 1.062 105 M CA 1.083 56.380 55.300 -0.005 0.000 1.099 105 M CB -1.067 31.533 32.600 -0.000 0.000 1.394 105 M HN 0.653 nan 8.290 nan 0.000 0.426 106 G N 0.306 109.111 108.800 0.009 0.000 2.402 106 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 106 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 106 G C 1.165 176.098 174.900 0.057 0.000 1.162 106 G CA 0.647 45.758 45.100 0.018 0.000 0.777 106 G HN 0.333 nan 8.290 nan 0.000 0.539 107 D N 0.270 120.702 120.400 0.052 0.000 2.117 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 107 D C 2.753 179.104 176.300 0.085 0.000 0.987 107 D CA 0.638 54.688 54.000 0.083 0.000 0.829 107 D CB -0.388 40.432 40.800 0.034 0.000 0.961 107 D HN 0.181 nan 8.370 nan 0.000 0.460 108 V N 0.758 120.701 119.914 0.049 0.000 2.358 108 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 108 V C 2.422 178.590 176.094 0.123 0.000 1.047 108 V CA 1.574 63.917 62.300 0.072 0.000 1.035 108 V CB -0.416 31.425 31.823 0.029 0.000 0.658 108 V HN 0.213 nan 8.190 nan 0.000 0.452 109 Q N -1.153 118.700 119.800 0.089 0.000 2.123 109 Q HA -0.191 4.149 4.340 -0.000 0.000 0.199 109 Q C 2.233 178.299 176.000 0.111 0.000 0.966 109 Q CA 1.573 57.422 55.803 0.077 0.000 0.845 109 Q CB -0.262 28.503 28.738 0.045 0.000 0.907 109 Q HN 0.775 nan 8.270 nan 0.000 0.439 110 H N -0.338 118.739 119.070 0.011 0.000 2.319 110 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 110 H C 1.949 177.259 175.328 -0.031 0.000 1.092 110 H CA 1.316 57.359 56.048 -0.008 0.000 1.302 110 H CB -0.029 29.736 29.762 0.005 0.000 1.373 110 H HN 0.269 nan 8.280 nan 0.000 0.497 111 F N 1.143 120.996 119.950 -0.162 0.000 2.069 111 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 111 F C 2.635 178.320 175.800 -0.191 0.000 1.113 111 F CA 1.557 59.367 58.000 -0.316 0.000 1.214 111 F CB -0.516 38.286 39.000 -0.329 0.000 0.978 111 F HN 0.216 nan 8.300 nan 0.000 0.474 112 A N -0.010 122.740 122.820 -0.117 0.000 1.940 112 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 112 A C 1.906 179.358 177.584 -0.219 0.000 1.176 112 A CA 2.111 54.041 52.037 -0.178 0.000 0.631 112 A CB -1.054 17.951 19.000 0.008 0.000 0.814 112 A HN 0.486 nan 8.150 nan 0.000 0.446 113 D N -0.232 120.085 120.400 -0.138 0.000 2.117 113 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 113 D C 1.995 178.190 176.300 -0.174 0.000 0.987 113 D CA 1.739 55.677 54.000 -0.103 0.000 0.829 113 D CB -0.734 40.062 40.800 -0.007 0.000 0.961 113 D HN 0.609 nan 8.370 nan 0.000 0.460 114 D N 0.301 120.543 120.400 -0.264 0.000 2.123 114 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 114 D C 2.343 178.439 176.300 -0.340 0.000 0.992 114 D CA 1.713 55.538 54.000 -0.292 0.000 0.833 114 D CB -0.721 39.862 40.800 -0.361 0.000 0.954 114 D HN 0.092 nan 8.370 nan 0.000 0.455 115 V N 0.622 120.239 119.914 -0.495 0.000 2.295 115 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 115 V C 2.713 178.595 176.094 -0.352 0.000 1.049 115 V CA 1.538 63.539 62.300 -0.499 0.000 1.024 115 V CB -0.441 30.979 31.823 -0.671 0.000 0.648 115 V HN 0.587 nan 8.190 nan 0.000 0.447 116 I N 0.309 120.728 120.570 -0.251 0.000 3.001 116 I HA -0.029 4.141 4.170 -0.000 0.000 0.268 116 I C 1.961 178.014 176.117 -0.106 0.000 1.267 116 I CA 0.999 62.216 61.300 -0.139 0.000 1.472 116 I CB -0.252 37.709 38.000 -0.066 0.000 1.089 116 I HN 0.272 nan 8.210 nan 0.000 0.468 117 A N 0.169 122.916 122.820 -0.121 0.000 2.500 117 A HA 0.408 4.728 4.320 -0.000 0.000 0.267 117 A C 0.938 178.469 177.584 -0.089 0.000 1.290 117 A CA 0.005 51.990 52.037 -0.086 0.000 0.928 117 A CB -0.470 18.485 19.000 -0.074 0.000 1.066 117 A HN 0.343 nan 8.150 nan 0.000 0.516 118 Q N -0.076 119.655 119.800 -0.114 0.000 2.278 118 Q HA 0.610 4.949 4.340 -0.000 0.000 0.257 118 Q C 0.238 176.193 176.000 -0.075 0.000 0.928 118 Q CA -0.198 55.542 55.803 -0.105 0.000 0.932 118 Q CB -0.267 28.383 28.738 -0.146 0.000 1.221 118 Q HN 1.169 nan 8.270 nan 0.000 0.434 119 R N 0.414 120.882 120.500 -0.054 0.000 2.502 119 R HA 0.483 4.823 4.340 -0.000 0.000 0.292 119 R C 1.597 177.881 176.300 -0.027 0.000 0.998 119 R CA 1.090 57.169 56.100 -0.036 0.000 1.056 119 R CB -0.735 29.549 30.300 -0.027 0.000 0.939 119 R HN 2.547 nan 8.270 nan 0.000 0.411 120 G N 0.271 109.063 108.800 -0.013 0.000 2.259 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 120 G C 0.209 175.138 174.900 0.048 0.000 1.001 120 G CA 0.034 45.145 45.100 0.019 0.000 0.627 120 G HN 1.294 nan 8.290 nan 0.000 0.501 121 V N 2.310 122.229 119.914 0.008 0.000 2.432 121 V HA 0.635 4.755 4.120 -0.000 0.000 0.271 121 V C 0.740 176.841 176.094 0.013 0.000 1.046 121 V CA -0.045 62.278 62.300 0.038 0.000 0.945 121 V CB 1.055 32.841 31.823 -0.061 0.000 0.992 121 V HN 0.456 nan 8.190 nan 0.000 0.471 122 R N 2.817 123.339 120.500 0.037 0.000 2.787 122 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 122 R C 0.263 176.535 176.300 -0.046 0.000 0.993 122 R CA -0.862 55.148 56.100 -0.151 0.000 0.993 122 R CB 0.701 30.816 30.300 -0.308 0.000 1.155 122 R HN 0.799 nan 8.270 nan 0.000 0.486 123 H N -1.523 117.599 119.070 0.086 0.000 2.861 123 H HA -0.148 4.408 4.556 -0.000 0.000 0.289 123 H C 0.242 175.651 175.328 0.135 0.000 1.176 123 H CA 0.756 56.854 56.048 0.083 0.000 1.146 123 H CB -1.751 28.042 29.762 0.051 0.000 1.330 123 H HN 0.886 nan 8.280 nan 0.000 0.379 124 G N 0.222 109.141 108.800 0.198 0.000 2.305 124 G HA2 0.239 4.199 3.960 -0.000 0.000 0.243 124 G HA3 0.239 4.199 3.960 -0.000 0.000 0.243 124 G C -0.299 174.751 174.900 0.251 0.000 1.288 124 G CA 0.330 45.562 45.100 0.220 0.000 0.901 124 G HN 0.557 nan 8.290 nan 0.000 0.516 125 H N 1.035 120.184 119.070 0.132 0.000 2.954 125 H HA 0.559 5.115 4.556 -0.000 0.000 0.361 125 H C -1.553 173.831 175.328 0.094 0.000 1.122 125 H CA -0.837 55.268 56.048 0.095 0.000 1.217 125 H CB 1.826 31.638 29.762 0.084 0.000 1.776 125 H HN 0.514 nan 8.280 nan 0.000 0.533 126 L N 3.674 124.655 121.223 -0.402 0.000 2.385 126 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 126 L C -1.251 175.421 176.870 -0.330 0.000 0.990 126 L CA -0.542 54.159 54.840 -0.231 0.000 0.821 126 L CB 1.821 43.823 42.059 -0.094 0.000 1.279 126 L HN 0.770 nan 8.230 nan 0.000 0.412 127 Q N 4.378 124.094 119.800 -0.139 0.000 2.357 127 Q HA 0.475 4.815 4.340 -0.000 0.000 0.266 127 Q C -1.620 174.383 176.000 0.005 0.000 1.021 127 Q CA -0.220 55.548 55.803 -0.059 0.000 0.784 127 Q CB 1.284 30.034 28.738 0.020 0.000 1.243 127 Q HN 0.759 nan 8.270 nan 0.000 0.465 128 C N 4.782 124.085 119.300 0.004 0.000 2.369 128 C HA 0.505 4.965 4.460 -0.000 0.000 0.358 128 C C -0.050 174.970 174.990 0.050 0.000 1.274 128 C CA -0.623 58.414 59.018 0.032 0.000 1.935 128 C CB -0.394 27.358 27.740 0.019 0.000 2.431 128 C HN 0.844 nan 8.230 nan 0.000 0.545 129 L N 5.256 126.528 121.223 0.081 0.000 2.495 129 L HA 0.290 4.630 4.340 -0.000 0.000 0.248 129 L C -2.271 174.665 176.870 0.110 0.000 1.229 129 L CA -1.284 53.614 54.840 0.097 0.000 0.942 129 L CB 0.438 42.574 42.059 0.127 0.000 1.242 129 L HN 0.423 nan 8.230 nan 0.000 0.484 130 P HA 0.014 nan 4.420 nan 0.000 0.272 130 P C -0.344 176.996 177.300 0.067 0.000 1.223 130 P CA -0.435 62.697 63.100 0.054 0.000 0.784 130 P CB 0.668 32.387 31.700 0.032 0.000 0.923 131 K N 1.969 122.405 120.400 0.059 0.000 2.511 131 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 131 K C 0.063 176.692 176.600 0.047 0.000 1.008 131 K CA 0.475 56.801 56.287 0.065 0.000 1.050 131 K CB 0.097 32.623 32.500 0.043 0.000 0.889 131 K HN 0.387 nan 8.250 nan 0.000 0.484 132 E N 2.843 123.073 120.200 0.050 0.000 2.318 132 E HA 0.081 4.431 4.350 -0.000 0.000 0.265 132 E C -0.502 176.114 176.600 0.027 0.000 1.069 132 E CA -0.773 55.648 56.400 0.034 0.000 0.893 132 E CB 0.929 30.647 29.700 0.031 0.000 1.076 132 E HN 0.583 nan 8.360 nan 0.000 0.414 133 D N 0.000 120.412 120.400 0.020 0.000 6.856 133 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 133 D CA 0.000 54.010 54.000 0.016 0.000 0.868 133 D CB 0.000 40.808 40.800 0.013 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683