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 1wxc_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LLP 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.643 177.584 0.098 0.000 1.274 40 A CA 0.000 52.078 52.037 0.068 0.000 0.836 40 A CB 0.000 19.035 19.000 0.058 0.000 0.831 41 A N 2.448 125.346 122.820 0.131 0.000 2.366 41 A HA 0.750 5.069 4.320 -0.001 0.000 0.249 41 A C -2.029 175.654 177.584 0.165 0.000 1.084 41 A CA -0.944 51.211 52.037 0.197 0.000 0.794 41 A CB -0.788 18.380 19.000 0.281 0.000 1.034 41 A HN 0.637 nan 8.150 nan 0.000 0.491 42 P HA 0.123 nan 4.420 nan 0.000 0.270 42 P C -0.192 177.220 177.300 0.186 0.000 1.227 42 P CA -0.194 62.933 63.100 0.046 0.000 0.788 42 P CB 0.337 31.895 31.700 -0.237 0.000 0.926 43 E N 0.130 120.411 120.200 0.134 0.000 2.408 43 E HA 0.114 4.464 4.350 -0.001 0.000 0.259 43 E C 0.193 176.951 176.600 0.263 0.000 1.110 43 E CA 0.175 56.671 56.400 0.160 0.000 0.929 43 E CB 0.146 29.908 29.700 0.103 0.000 0.971 43 E HN 0.327 nan 8.360 nan 0.000 0.438 44 S N 0.786 116.588 115.700 0.170 0.000 2.608 44 S HA 0.481 4.951 4.470 -0.001 0.000 0.261 44 S C 0.004 174.721 174.600 0.194 0.000 1.314 44 S CA -0.379 57.884 58.200 0.105 0.000 0.992 44 S CB 0.132 63.307 63.200 -0.042 0.000 0.935 44 S HN 0.432 nan 8.310 nan 0.000 0.564 45 F N -1.108 118.867 119.950 0.041 0.000 2.686 45 F HA 0.792 5.318 4.527 -0.001 0.000 0.311 45 F C -1.571 174.239 175.800 0.016 0.000 1.128 45 F CA -1.134 56.878 58.000 0.020 0.000 0.946 45 F CB 1.551 40.556 39.000 0.008 0.000 1.336 45 F HN 0.416 nan 8.300 nan 0.000 0.457 46 D N 0.872 121.399 120.400 0.213 0.000 2.738 46 D HA 0.357 4.997 4.640 -0.001 0.000 0.218 46 D C -1.594 174.811 176.300 0.176 0.000 1.345 46 D CA -0.009 54.057 54.000 0.110 0.000 0.943 46 D CB 1.681 42.488 40.800 0.011 0.000 1.514 46 D HN 0.930 nan 8.370 nan 0.000 0.585 47 E N 0.569 120.893 120.200 0.206 0.000 2.445 47 E HA 0.615 4.964 4.350 -0.001 0.000 0.279 47 E C -1.374 175.318 176.600 0.155 0.000 1.018 47 E CA -1.087 55.408 56.400 0.159 0.000 0.816 47 E CB 1.316 31.110 29.700 0.156 0.000 1.356 47 E HN 0.035 nan 8.360 nan 0.000 0.462 48 V N 1.833 121.824 119.914 0.129 0.000 2.383 48 V HA 0.306 4.426 4.120 -0.001 0.000 0.275 48 V C -1.235 174.962 176.094 0.172 0.000 1.036 48 V CA -0.498 61.877 62.300 0.126 0.000 0.889 48 V CB 0.256 32.122 31.823 0.072 0.000 0.985 48 V HN 0.634 nan 8.190 nan 0.000 0.459 49 Y N 4.427 124.755 120.300 0.045 0.000 2.338 49 Y HA 0.431 4.981 4.550 -0.001 0.000 0.333 49 Y C 0.651 176.569 175.900 0.030 0.000 0.968 49 Y CA -1.411 56.709 58.100 0.033 0.000 1.123 49 Y CB 1.199 39.680 38.460 0.035 0.000 1.165 49 Y HN 0.746 nan 8.280 nan 0.000 0.452 50 K N 4.790 124.898 120.400 -0.488 0.000 3.071 50 K HA -0.240 4.079 4.320 -0.001 0.000 0.262 50 K C 0.880 177.399 176.600 -0.134 0.000 0.977 50 K CA 1.033 57.097 56.287 -0.370 0.000 0.721 50 K CB -1.660 30.537 32.500 -0.507 0.000 1.293 50 K HN 1.366 nan 8.250 nan 0.000 0.475 51 G N -0.254 108.505 108.800 -0.067 0.000 2.162 51 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 51 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 51 G C -0.081 174.830 174.900 0.019 0.000 0.976 51 G CA 0.667 45.757 45.100 -0.018 0.000 0.655 51 G HN 0.406 nan 8.290 nan 0.000 0.533 52 R N -0.676 119.854 120.500 0.049 0.000 2.670 52 R HA 0.619 4.958 4.340 -0.001 0.000 0.289 52 R C -0.061 176.308 176.300 0.115 0.000 0.965 52 R CA -1.161 54.989 56.100 0.083 0.000 0.899 52 R CB 1.307 31.668 30.300 0.103 0.000 1.173 52 R HN 0.115 nan 8.270 nan 0.000 0.456 53 R N 3.410 123.968 120.500 0.098 0.000 2.267 53 R HA 0.257 4.597 4.340 -0.001 0.000 0.319 53 R C -0.510 175.871 176.300 0.136 0.000 1.067 53 R CA -0.101 56.061 56.100 0.103 0.000 0.936 53 R CB 0.020 30.356 30.300 0.060 0.000 1.006 53 R HN 0.644 nan 8.270 nan 0.000 0.452 54 I N 0.661 121.341 120.570 0.182 0.000 2.474 54 I HA 0.526 4.695 4.170 -0.001 0.000 0.294 54 I C -0.846 175.381 176.117 0.182 0.000 1.005 54 I CA -0.905 60.535 61.300 0.233 0.000 1.113 54 I CB 2.240 40.430 38.000 0.316 0.000 1.289 54 I HN 0.506 nan 8.210 nan 0.000 0.436 55 Q N 3.630 123.428 119.800 -0.004 0.000 2.389 55 Q HA 0.771 5.111 4.340 -0.001 0.000 0.277 55 Q C -0.725 174.810 176.000 -0.775 0.000 1.082 55 Q CA -0.997 54.575 55.803 -0.386 0.000 0.810 55 Q CB 2.931 31.574 28.738 -0.159 0.000 1.374 55 Q HN 1.008 nan 8.270 nan 0.000 0.422 56 G N 1.266 109.202 108.800 -1.440 0.000 2.667 56 G HA2 0.798 4.757 3.960 -0.001 0.000 0.298 56 G HA3 0.798 4.757 3.960 -0.001 0.000 0.298 56 G C -1.499 172.996 174.900 -0.674 0.000 1.377 56 G CA -0.701 43.852 45.100 -0.911 0.000 0.964 56 G HN 0.584 nan 8.290 nan 0.000 0.493 57 R N 1.058 120.986 120.500 -0.953 0.000 2.629 57 R HA 0.542 4.881 4.340 -0.001 0.000 0.266 57 R C -3.274 172.418 176.300 -1.014 0.000 1.051 57 R CA -1.666 54.002 56.100 -0.721 0.000 0.895 57 R CB 2.284 32.384 30.300 -0.333 0.000 1.246 57 R HN 0.409 nan 8.270 nan 0.000 0.459 58 P HA 0.128 nan 4.420 nan 0.000 0.272 58 P C -0.627 176.591 177.300 -0.136 0.000 1.223 58 P CA -0.065 62.934 63.100 -0.169 0.000 0.784 58 P CB 1.228 32.959 31.700 0.051 0.000 0.923 72 Y N 1.358 121.726 120.300 0.113 0.000 2.479 72 Y HA 0.628 5.178 4.550 -0.001 0.000 0.338 72 Y C -1.453 174.442 175.900 -0.008 0.000 1.055 72 Y CA -0.800 57.347 58.100 0.079 0.000 1.023 72 Y CB 1.926 40.479 38.460 0.155 0.000 1.287 72 Y HN 0.083 nan 8.280 nan 0.000 0.447 73 E N 3.977 123.993 120.200 -0.307 0.000 2.183 73 E HA 0.659 5.009 4.350 -0.001 0.000 0.271 73 E C -1.486 174.912 176.600 -0.336 0.000 0.919 73 E CA -1.009 55.217 56.400 -0.290 0.000 0.781 73 E CB 2.701 32.266 29.700 -0.225 0.000 1.140 73 E HN 0.342 nan 8.360 nan 0.000 0.402 74 V N 3.259 122.951 119.914 -0.369 0.000 2.769 74 V HA 0.523 4.643 4.120 -0.001 0.000 0.312 74 V C -1.087 174.678 176.094 -0.548 0.000 1.061 74 V CA -0.750 61.398 62.300 -0.253 0.000 0.931 74 V CB 1.185 33.009 31.823 0.003 0.000 1.010 74 V HN 0.518 nan 8.190 nan 0.000 0.433 75 F N 1.869 121.785 119.950 -0.057 0.000 2.565 75 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 75 F C -0.245 175.562 175.800 0.012 0.000 1.091 75 F CA -0.966 57.017 58.000 -0.027 0.000 0.915 75 F CB 2.178 41.142 39.000 -0.060 0.000 1.208 75 F HN 0.117 nan 8.300 nan 0.000 0.453 76 V N 2.236 122.264 119.914 0.190 0.000 2.350 76 V HA 0.278 4.398 4.120 -0.001 0.000 0.285 76 V C -0.716 175.459 176.094 0.136 0.000 1.014 76 V CA -1.090 61.301 62.300 0.151 0.000 0.831 76 V CB 1.119 33.014 31.823 0.120 0.000 1.000 76 V HN 0.834 nan 8.190 nan 0.000 0.433 77 D N 4.495 124.965 120.400 0.115 0.000 2.708 77 D HA -0.208 4.432 4.640 -0.001 0.000 0.236 77 D C 1.367 177.715 176.300 0.079 0.000 1.146 77 D CA 1.648 55.696 54.000 0.080 0.000 0.662 77 D CB -1.001 39.839 40.800 0.066 0.000 1.059 77 D HN 1.384 nan 8.370 nan 0.000 0.428 78 G N -2.298 106.562 108.800 0.099 0.000 2.205 78 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.261 78 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.261 78 G C 0.413 175.448 174.900 0.225 0.000 0.980 78 G CA 0.335 45.478 45.100 0.072 0.000 0.632 78 G HN 0.611 nan 8.290 nan 0.000 0.533 79 V N 1.417 121.471 119.914 0.234 0.000 2.439 79 V HA 0.476 4.596 4.120 -0.001 0.000 0.282 79 V C 0.761 176.971 176.094 0.193 0.000 1.039 79 V CA -0.476 61.949 62.300 0.208 0.000 0.913 79 V CB 1.766 33.657 31.823 0.112 0.000 0.983 79 V HN 0.459 nan 8.190 nan 0.000 0.460 80 Q N 2.780 122.636 119.800 0.094 0.000 2.313 80 Q HA 0.302 4.642 4.340 -0.001 0.000 0.266 80 Q C -0.861 175.043 176.000 -0.161 0.000 0.989 80 Q CA -0.485 55.136 55.803 -0.304 0.000 0.890 80 Q CB 1.028 29.581 28.738 -0.307 0.000 1.200 80 Q HN 0.642 nan 8.270 nan 0.000 0.396 81 L N 5.474 126.574 121.223 -0.205 0.000 2.257 81 L HA 0.215 4.555 4.340 -0.001 0.000 0.290 81 L C -0.580 176.274 176.870 -0.026 0.000 1.044 81 L CA -0.295 54.514 54.840 -0.052 0.000 0.810 81 L CB 0.994 43.045 42.059 -0.013 0.000 1.193 81 L HN 0.647 nan 8.230 nan 0.000 0.425 82 H N 5.149 124.197 119.070 -0.036 0.000 2.929 82 H HA 0.392 4.948 4.556 0.000 0.000 0.317 82 H C -0.923 174.438 175.328 0.055 0.000 1.031 82 H CA 0.522 56.568 56.048 -0.002 0.000 1.466 82 H CB 0.864 30.627 29.762 0.001 0.000 1.482 82 H HN 0.587 nan 8.280 nan 0.000 0.561 83 V N 3.293 123.123 119.914 -0.141 0.000 3.102 83 V HA 0.628 4.748 4.120 -0.001 0.000 0.312 83 V C -0.495 175.637 176.094 0.063 0.000 1.135 83 V CA -1.172 61.191 62.300 0.105 0.000 1.022 83 V CB 2.477 34.433 31.823 0.222 0.000 1.056 83 V HN 0.792 nan 8.190 nan 0.000 0.436 84 M N 2.403 122.106 119.600 0.172 0.000 2.421 84 M HA 0.604 5.083 4.480 -0.001 0.000 0.287 84 M C -1.240 174.869 176.300 -0.317 0.000 1.183 84 M CA -0.663 54.629 55.300 -0.013 0.000 0.916 84 M CB 2.475 35.103 32.600 0.047 0.000 1.701 84 M HN 0.968 nan 8.290 nan 0.000 0.470 85 R N 3.192 123.247 120.500 -0.742 0.000 2.312 85 R HA 0.423 4.762 4.340 -0.001 0.000 0.311 85 R C -1.009 174.919 176.300 -0.620 0.000 1.004 85 R CA -0.469 54.883 56.100 -1.246 0.000 0.902 85 R CB 0.860 30.263 30.300 -1.495 0.000 1.073 85 R HN 0.763 nan 8.270 nan 0.000 0.457 86 N N 1.875 120.256 118.700 -0.532 0.000 2.463 86 N HA 0.118 4.857 4.740 -0.001 0.000 0.270 86 N C 0.653 176.006 175.510 -0.262 0.000 1.205 86 N CA 0.132 52.999 53.050 -0.305 0.000 0.974 86 N CB 1.462 39.810 38.487 -0.230 0.000 1.197 86 N HN 0.702 nan 8.380 nan 0.000 0.504 87 A N 0.629 123.347 122.820 -0.170 0.000 1.978 87 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 87 A C 1.197 178.714 177.584 -0.112 0.000 1.170 87 A CA 1.942 53.904 52.037 -0.126 0.000 0.636 87 A CB -0.485 18.464 19.000 -0.086 0.000 0.810 87 A HN 0.784 nan 8.150 nan 0.000 0.448 88 D N -2.319 118.015 120.400 -0.110 0.000 2.349 88 D HA 0.273 4.912 4.640 -0.001 0.000 0.224 88 D C 1.171 177.420 176.300 -0.086 0.000 1.029 88 D CA 1.018 54.969 54.000 -0.081 0.000 0.879 88 D CB -0.543 40.220 40.800 -0.062 0.000 0.906 88 D HN 0.804 nan 8.370 nan 0.000 0.528 89 G N -0.776 107.938 108.800 -0.142 0.000 2.194 89 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.236 89 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.236 89 G C 0.508 175.331 174.900 -0.129 0.000 0.987 89 G CA 0.214 45.241 45.100 -0.120 0.000 0.635 89 G HN 0.449 nan 8.290 nan 0.000 0.520 90 S N -0.624 114.988 115.700 -0.146 0.000 2.634 90 S HA 0.658 5.128 4.470 -0.001 0.000 0.261 90 S C -0.304 174.120 174.600 -0.295 0.000 1.271 90 S CA 0.207 58.369 58.200 -0.063 0.000 0.985 90 S CB 0.700 63.873 63.200 -0.045 0.000 0.968 90 S HN 0.395 nan 8.310 nan 0.000 0.568 91 W N 0.661 121.905 121.300 -0.094 0.000 2.864 91 W HA 0.725 5.385 4.660 -0.000 0.000 0.343 91 W C -0.231 176.230 176.519 -0.097 0.000 1.109 91 W CA -0.718 56.568 57.345 -0.097 0.000 1.192 91 W CB 0.809 30.204 29.460 -0.107 0.000 1.426 91 W HN 0.562 nan 8.180 nan 0.000 0.529 92 I N -0.343 120.296 120.570 0.116 0.000 3.264 92 I HA 0.899 5.068 4.170 -0.001 0.000 0.315 92 I C -0.343 175.847 176.117 0.122 0.000 1.154 92 I CA -1.112 60.207 61.300 0.031 0.000 0.962 92 I CB 2.087 39.971 38.000 -0.192 0.000 1.265 92 I HN 0.340 nan 8.210 nan 0.000 0.463 93 S N 0.691 116.460 115.700 0.116 0.000 2.685 93 S HA 0.402 4.872 4.470 -0.001 0.000 0.282 93 S C 0.100 174.822 174.600 0.203 0.000 1.159 93 S CA -0.239 58.066 58.200 0.176 0.000 0.833 93 S CB 1.817 65.097 63.200 0.134 0.000 1.151 93 S HN 0.757 nan 8.310 nan 0.000 0.485 94 V N 1.419 121.445 119.914 0.188 0.000 3.141 94 V HA 0.009 4.128 4.120 -0.001 0.000 0.265 94 V C 1.602 177.746 176.094 0.082 0.000 1.126 94 V CA 1.726 64.085 62.300 0.099 0.000 1.141 94 V CB -0.438 31.412 31.823 0.044 0.000 0.743 94 V HN 0.713 nan 8.190 nan 0.000 0.492 95 V N -0.836 119.136 119.914 0.096 0.000 2.878 95 V HA 0.141 4.261 4.120 -0.001 0.000 0.250 95 V C 1.089 177.245 176.094 0.104 0.000 1.075 95 V CA 1.382 63.735 62.300 0.088 0.000 1.096 95 V CB 0.526 32.397 31.823 0.081 0.000 0.724 95 V HN 0.514 nan 8.190 nan 0.000 0.467 96 S N -1.565 114.202 115.700 0.112 0.000 2.381 96 S HA 0.327 4.796 4.470 -0.001 0.000 0.193 96 S C 0.217 174.873 174.600 0.093 0.000 1.287 96 S CA -0.568 57.701 58.200 0.115 0.000 1.199 96 S CB 0.221 63.474 63.200 0.088 0.000 1.214 96 S HN 0.560 nan 8.310 nan 0.000 0.444 97 H N 2.852 121.893 119.070 -0.048 0.000 2.562 97 H HA 0.352 4.908 4.556 -0.000 0.000 0.267 97 H C 0.238 175.355 175.328 -0.352 0.000 0.959 97 H CA 1.035 56.925 56.048 -0.264 0.000 1.204 97 H CB 0.264 29.724 29.762 -0.502 0.000 1.430 97 H HN 0.691 nan 8.280 nan 0.000 0.545 98 Y N -1.212 119.097 120.300 0.015 0.000 2.531 98 Y HA 0.223 4.773 4.550 -0.001 0.000 0.249 98 Y C -0.012 175.871 175.900 -0.028 0.000 1.168 98 Y CA -0.369 57.722 58.100 -0.015 0.000 1.226 98 Y CB 0.946 39.437 38.460 0.050 0.000 1.177 98 Y HN 0.100 nan 8.280 nan 0.000 0.527 99 D N 1.091 121.534 120.400 0.071 0.000 2.378 99 D HA 0.270 4.910 4.640 -0.001 0.000 0.265 99 D C -2.915 173.391 176.300 0.010 0.000 1.229 99 D CA -2.201 51.830 54.000 0.051 0.000 0.914 99 D CB 1.207 42.047 40.800 0.067 0.000 1.140 99 D HN -0.088 nan 8.370 nan 0.000 0.516 100 P HA 0.134 nan 4.420 nan 0.000 0.269 100 P C -0.397 176.909 177.300 0.011 0.000 1.209 100 P CA -0.416 62.674 63.100 -0.017 0.000 0.776 100 P CB 0.986 32.662 31.700 -0.039 0.000 0.876 101 V N -0.246 119.691 119.914 0.039 0.000 3.074 101 V HA 0.569 4.689 4.120 -0.001 0.000 0.314 101 V C -2.119 174.022 176.094 0.078 0.000 1.117 101 V CA -2.184 60.138 62.300 0.037 0.000 1.014 101 V CB 1.918 33.750 31.823 0.015 0.000 1.057 101 V HN 0.277 nan 8.190 nan 0.000 0.438 102 P HA 0.084 nan 4.420 nan 0.000 0.225 102 P C 0.541 177.915 177.300 0.122 0.000 1.156 102 P CA 1.388 64.529 63.100 0.068 0.000 0.787 102 P CB 0.084 31.787 31.700 0.006 0.000 0.802 103 T N -5.891 108.652 114.554 -0.019 0.000 2.864 103 T HA 0.435 4.785 4.350 -0.001 0.000 0.299 103 T C -2.569 171.747 174.700 -0.640 0.000 1.166 103 T CA -1.998 59.917 62.100 -0.307 0.000 1.007 103 T CB 2.018 70.704 68.868 -0.303 0.000 1.219 103 T HN -0.316 nan 8.240 nan 0.000 0.506 104 P HA -0.011 nan 4.420 nan 0.000 0.219 104 P C 1.432 178.471 177.300 -0.435 0.000 1.150 104 P CA 0.741 63.286 63.100 -0.925 0.000 0.814 104 P CB 0.129 31.032 31.700 -1.329 0.000 0.787 105 R N 0.351 120.436 120.500 -0.691 0.000 2.096 105 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 105 R C 2.203 178.175 176.300 -0.547 0.000 1.127 105 R CA 1.521 56.992 56.100 -1.047 0.000 0.968 105 R CB -0.805 28.703 30.300 -1.321 0.000 0.861 105 R HN 0.041 nan 8.270 nan 0.000 0.440 106 A N 0.618 123.200 122.820 -0.398 0.000 1.933 106 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 106 A C 2.317 179.795 177.584 -0.176 0.000 1.175 106 A CA 1.596 53.477 52.037 -0.260 0.000 0.628 106 A CB -0.676 18.220 19.000 -0.173 0.000 0.814 106 A HN 0.536 nan 8.150 nan 0.000 0.444 107 A N -0.191 122.548 122.820 -0.136 0.000 1.930 107 A HA 0.218 4.538 4.320 -0.001 0.000 0.217 107 A C 2.483 180.051 177.584 -0.026 0.000 1.175 107 A CA 1.866 53.883 52.037 -0.033 0.000 0.627 107 A CB -0.926 18.099 19.000 0.041 0.000 0.815 107 A HN 0.996 nan 8.150 nan 0.000 0.443 108 A N -0.053 122.741 122.820 -0.044 0.000 1.902 108 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 108 A C 2.251 179.801 177.584 -0.057 0.000 1.181 108 A CA 1.522 53.571 52.037 0.020 0.000 0.623 108 A CB -0.449 18.648 19.000 0.160 0.000 0.818 108 A HN 0.545 nan 8.150 nan 0.000 0.443 109 R N -0.584 119.763 120.500 -0.254 0.000 2.075 109 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 109 R C 2.464 178.711 176.300 -0.089 0.000 1.126 109 R CA 1.147 56.970 56.100 -0.462 0.000 0.963 109 R CB -0.457 29.319 30.300 -0.873 0.000 0.858 109 R HN 0.504 nan 8.270 nan 0.000 0.435 110 A N 1.256 124.039 122.820 -0.062 0.000 1.933 110 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 110 A C 2.341 179.964 177.584 0.066 0.000 1.175 110 A CA 1.653 53.705 52.037 0.024 0.000 0.628 110 A CB -0.524 18.486 19.000 0.016 0.000 0.814 110 A HN 0.400 nan 8.150 nan 0.000 0.444 111 A N -0.582 122.275 122.820 0.061 0.000 1.873 111 A HA 0.016 4.336 4.320 -0.001 0.000 0.215 111 A C 2.213 179.862 177.584 0.109 0.000 1.186 111 A CA 1.681 53.767 52.037 0.083 0.000 0.616 111 A CB -0.964 18.084 19.000 0.081 0.000 0.823 111 A HN 0.374 nan 8.150 nan 0.000 0.442 112 V N 0.857 120.860 119.914 0.149 0.000 2.332 112 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 112 V C 2.180 178.378 176.094 0.173 0.000 1.055 112 V CA 2.366 64.783 62.300 0.194 0.000 1.038 112 V CB -0.856 31.177 31.823 0.350 0.000 0.651 112 V HN 0.510 nan 8.190 nan 0.000 0.450 113 D N -0.435 120.088 120.400 0.206 0.000 2.123 113 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 113 D C 2.253 178.608 176.300 0.092 0.000 0.992 113 D CA 1.282 55.370 54.000 0.146 0.000 0.833 113 D CB -0.238 40.650 40.800 0.147 0.000 0.954 113 D HN 0.433 nan 8.370 nan 0.000 0.455 114 E N 0.510 120.763 120.200 0.089 0.000 2.152 114 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 114 E C 2.324 178.961 176.600 0.063 0.000 0.983 114 E CA 0.217 56.659 56.400 0.071 0.000 0.818 114 E CB -0.072 29.672 29.700 0.074 0.000 0.758 114 E HN 0.294 nan 8.360 nan 0.000 0.467 115 L N 0.360 121.624 121.223 0.069 0.000 2.201 115 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 115 L C 0.945 177.843 176.870 0.047 0.000 1.105 115 L CA 0.687 55.562 54.840 0.058 0.000 0.775 115 L CB -0.253 41.845 42.059 0.066 0.000 0.913 115 L HN 0.142 nan 8.230 nan 0.000 0.440 116 Q N -0.391 119.436 119.800 0.044 0.000 2.451 116 Q HA -0.289 4.050 4.340 -0.001 0.000 0.305 116 Q C 1.051 177.066 176.000 0.024 0.000 1.345 116 Q CA 0.244 56.064 55.803 0.029 0.000 0.854 116 Q CB -1.839 26.914 28.738 0.025 0.000 1.162 116 Q HN 0.715 nan 8.270 nan 0.000 0.440 117 G N -2.063 106.754 108.800 0.028 0.000 2.217 117 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 117 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 117 G C 0.274 175.191 174.900 0.029 0.000 0.990 117 G CA 0.075 45.190 45.100 0.024 0.000 0.627 117 G HN 1.144 nan 8.290 nan 0.000 0.522 118 A N 1.178 124.018 122.820 0.033 0.000 2.440 118 A HA 0.640 4.959 4.320 -0.001 0.000 0.251 118 A C -1.443 176.164 177.584 0.039 0.000 1.089 118 A CA -0.548 51.509 52.037 0.033 0.000 0.779 118 A CB 0.103 19.122 19.000 0.033 0.000 1.022 118 A HN 0.203 nan 8.150 nan 0.000 0.492 119 P HA 0.171 nan 4.420 nan 0.000 0.265 119 P C -0.373 176.952 177.300 0.043 0.000 1.193 119 P CA -0.226 62.898 63.100 0.040 0.000 0.765 119 P CB 0.359 32.079 31.700 0.034 0.000 0.823 120 L N 4.144 125.398 121.223 0.051 0.000 2.397 120 L HA 0.199 4.539 4.340 -0.001 0.000 0.271 120 L C -0.497 176.400 176.870 0.045 0.000 1.148 120 L CA 0.116 54.986 54.840 0.051 0.000 0.825 120 L CB -0.005 42.090 42.059 0.060 0.000 1.117 120 L HN 0.225 nan 8.230 nan 0.000 0.456 121 L N 5.862 127.108 121.223 0.038 0.000 2.334 121 L HA 0.454 4.794 4.340 -0.001 0.000 0.277 121 L C -1.544 175.348 176.870 0.035 0.000 1.075 121 L CA -1.941 52.920 54.840 0.034 0.000 0.804 121 L CB 0.739 42.813 42.059 0.026 0.000 1.174 121 L HN 0.624 nan 8.230 nan 0.000 0.438 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.122 63.100 0.037 0.000 0.800 122 P CB 0.000 31.723 31.700 0.039 0.000 0.726