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 1wx2_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 0.000 177.635 177.584 0.085 0.000 1.274 40 A CA 0.000 52.072 52.037 0.058 0.000 0.836 40 A CB 0.000 19.027 19.000 0.045 0.000 0.831 41 A N 3.402 126.289 122.820 0.111 0.000 2.386 41 A HA 0.777 5.096 4.320 -0.001 0.000 0.248 41 A C -1.897 175.768 177.584 0.135 0.000 1.082 41 A CA -0.915 51.221 52.037 0.165 0.000 0.789 41 A CB -0.613 18.520 19.000 0.222 0.000 1.025 41 A HN 0.613 nan 8.150 nan 0.000 0.490 42 P HA 0.206 nan 4.420 nan 0.000 0.272 42 P C -0.190 177.185 177.300 0.124 0.000 1.240 42 P CA -0.384 62.710 63.100 -0.011 0.000 0.791 42 P CB 0.379 31.889 31.700 -0.317 0.000 0.978 43 E N 0.032 120.291 120.200 0.098 0.000 2.409 43 E HA 0.127 4.476 4.350 -0.001 0.000 0.257 43 E C 0.421 177.183 176.600 0.271 0.000 1.150 43 E CA 0.059 56.548 56.400 0.149 0.000 0.942 43 E CB 0.245 30.001 29.700 0.093 0.000 0.979 43 E HN 0.540 nan 8.360 nan 0.000 0.447 44 S N 0.497 116.320 115.700 0.205 0.000 2.645 44 S HA 0.614 5.083 4.470 -0.001 0.000 0.266 44 S C -0.211 174.532 174.600 0.237 0.000 1.258 44 S CA -0.663 57.638 58.200 0.167 0.000 0.990 44 S CB 0.345 63.550 63.200 0.008 0.000 0.967 44 S HN 0.452 nan 8.310 nan 0.000 0.556 45 F N -1.710 118.271 119.950 0.052 0.000 2.668 45 F HA 0.804 5.330 4.527 -0.001 0.000 0.309 45 F C -1.694 174.119 175.800 0.022 0.000 1.117 45 F CA -0.964 57.051 58.000 0.026 0.000 0.951 45 F CB 1.576 40.583 39.000 0.012 0.000 1.323 45 F HN 0.586 nan 8.300 nan 0.000 0.451 46 D N 1.357 121.859 120.400 0.171 0.000 2.738 46 D HA 0.366 5.006 4.640 -0.001 0.000 0.218 46 D C -1.565 174.827 176.300 0.153 0.000 1.345 46 D CA 0.069 54.112 54.000 0.070 0.000 0.943 46 D CB 1.955 42.745 40.800 -0.015 0.000 1.514 46 D HN 0.983 nan 8.370 nan 0.000 0.585 47 E N 0.478 120.788 120.200 0.184 0.000 2.429 47 E HA 0.556 4.905 4.350 -0.001 0.000 0.280 47 E C -1.615 175.078 176.600 0.155 0.000 1.068 47 E CA -0.988 55.505 56.400 0.154 0.000 0.837 47 E CB 1.148 30.946 29.700 0.163 0.000 1.357 47 E HN 0.020 nan 8.360 nan 0.000 0.455 48 V N 2.017 122.010 119.914 0.132 0.000 2.347 48 V HA 0.315 4.435 4.120 -0.001 0.000 0.280 48 V C -1.394 174.808 176.094 0.180 0.000 1.021 48 V CA -0.564 61.812 62.300 0.128 0.000 0.847 48 V CB 0.544 32.411 31.823 0.074 0.000 0.990 48 V HN 0.619 nan 8.190 nan 0.000 0.444 49 Y N 4.750 125.081 120.300 0.051 0.000 2.328 49 Y HA 0.448 4.997 4.550 -0.001 0.000 0.336 49 Y C 0.664 176.583 175.900 0.032 0.000 0.960 49 Y CA -1.482 56.641 58.100 0.038 0.000 1.134 49 Y CB 0.947 39.431 38.460 0.041 0.000 1.166 49 Y HN 0.730 nan 8.280 nan 0.000 0.464 50 K N 5.016 125.142 120.400 -0.457 0.000 3.148 50 K HA -0.232 4.088 4.320 -0.001 0.000 0.267 50 K C 0.913 177.405 176.600 -0.180 0.000 0.996 50 K CA 0.941 56.980 56.287 -0.413 0.000 0.737 50 K CB -1.564 30.535 32.500 -0.669 0.000 1.308 50 K HN 1.348 nan 8.250 nan 0.000 0.470 51 G N -0.062 108.685 108.800 -0.088 0.000 2.189 51 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.267 51 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.267 51 G C -0.092 174.806 174.900 -0.004 0.000 0.975 51 G CA 0.808 45.887 45.100 -0.035 0.000 0.644 51 G HN 0.349 nan 8.290 nan 0.000 0.537 52 R N -0.196 120.312 120.500 0.013 0.000 2.589 52 R HA 0.598 4.938 4.340 -0.001 0.000 0.293 52 R C 0.045 176.403 176.300 0.097 0.000 0.963 52 R CA -1.079 55.054 56.100 0.056 0.000 0.905 52 R CB 1.390 31.732 30.300 0.071 0.000 1.144 52 R HN 0.270 nan 8.270 nan 0.000 0.459 53 R N 3.142 123.693 120.500 0.084 0.000 2.267 53 R HA 0.281 4.621 4.340 -0.001 0.000 0.319 53 R C -0.115 176.259 176.300 0.123 0.000 1.067 53 R CA -0.150 56.004 56.100 0.091 0.000 0.936 53 R CB 0.108 30.437 30.300 0.049 0.000 1.006 53 R HN 0.715 nan 8.270 nan 0.000 0.452 54 I N 0.871 121.543 120.570 0.170 0.000 2.474 54 I HA 0.485 4.654 4.170 -0.001 0.000 0.294 54 I C -0.953 175.237 176.117 0.122 0.000 1.005 54 I CA -0.985 60.444 61.300 0.215 0.000 1.113 54 I CB 2.211 40.415 38.000 0.339 0.000 1.289 54 I HN 0.563 nan 8.210 nan 0.000 0.436 55 Q N 3.748 123.504 119.800 -0.073 0.000 2.397 55 Q HA 0.799 5.139 4.340 -0.001 0.000 0.275 55 Q C -0.690 174.824 176.000 -0.809 0.000 1.090 55 Q CA -1.052 54.469 55.803 -0.471 0.000 0.809 55 Q CB 2.925 31.535 28.738 -0.214 0.000 1.362 55 Q HN 0.991 nan 8.270 nan 0.000 0.431 56 G N 1.181 109.127 108.800 -1.424 0.000 2.682 56 G HA2 0.763 4.722 3.960 -0.001 0.000 0.300 56 G HA3 0.763 4.722 3.960 -0.001 0.000 0.300 56 G C -1.485 173.046 174.900 -0.615 0.000 1.391 56 G CA -0.684 43.865 45.100 -0.918 0.000 0.990 56 G HN 0.587 nan 8.290 nan 0.000 0.501 57 R N 1.273 121.231 120.500 -0.902 0.000 2.629 57 R HA 0.554 4.894 4.340 -0.001 0.000 0.266 57 R C -3.298 172.446 176.300 -0.927 0.000 1.051 57 R CA -1.680 54.023 56.100 -0.662 0.000 0.895 57 R CB 2.385 32.510 30.300 -0.291 0.000 1.246 57 R HN 0.385 nan 8.270 nan 0.000 0.459 58 P HA 0.176 nan 4.420 nan 0.000 0.276 58 P C -0.702 176.552 177.300 -0.076 0.000 1.230 58 P CA -0.067 62.995 63.100 -0.064 0.000 0.776 58 P CB 1.510 33.282 31.700 0.120 0.000 0.888 72 Y N 1.471 121.843 120.300 0.121 0.000 2.442 72 Y HA 0.567 5.116 4.550 -0.001 0.000 0.330 72 Y C -1.364 174.537 175.900 0.001 0.000 1.100 72 Y CA -0.851 57.300 58.100 0.085 0.000 1.034 72 Y CB 1.668 40.214 38.460 0.144 0.000 1.285 72 Y HN 0.111 nan 8.280 nan 0.000 0.440 73 E N 3.996 123.969 120.200 -0.380 0.000 2.227 73 E HA 0.724 5.073 4.350 -0.001 0.000 0.268 73 E C -1.476 174.847 176.600 -0.463 0.000 0.907 73 E CA -1.152 55.030 56.400 -0.363 0.000 0.786 73 E CB 3.007 32.508 29.700 -0.333 0.000 1.191 73 E HN 0.299 nan 8.360 nan 0.000 0.411 74 V N 2.600 122.208 119.914 -0.510 0.000 2.823 74 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 74 V C -1.278 174.427 176.094 -0.650 0.000 1.072 74 V CA -0.749 61.346 62.300 -0.341 0.000 0.937 74 V CB 1.262 33.070 31.823 -0.026 0.000 1.013 74 V HN 0.526 nan 8.190 nan 0.000 0.430 75 F N 1.879 121.792 119.950 -0.062 0.000 2.578 75 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 75 F C -0.347 175.456 175.800 0.004 0.000 1.094 75 F CA -0.949 57.031 58.000 -0.033 0.000 0.923 75 F CB 2.166 41.124 39.000 -0.070 0.000 1.230 75 F HN 0.112 nan 8.300 nan 0.000 0.450 76 V N 2.238 122.270 119.914 0.197 0.000 2.376 76 V HA 0.300 4.419 4.120 -0.001 0.000 0.287 76 V C -0.663 175.507 176.094 0.128 0.000 1.015 76 V CA -1.060 61.329 62.300 0.149 0.000 0.834 76 V CB 1.129 33.025 31.823 0.122 0.000 1.001 76 V HN 0.851 nan 8.190 nan 0.000 0.428 77 D N 4.389 124.852 120.400 0.104 0.000 2.772 77 D HA -0.210 4.429 4.640 -0.001 0.000 0.233 77 D C 1.354 177.692 176.300 0.063 0.000 1.143 77 D CA 1.775 55.815 54.000 0.067 0.000 0.700 77 D CB -1.075 39.759 40.800 0.057 0.000 1.076 77 D HN 1.367 nan 8.370 nan 0.000 0.430 78 G N -2.315 106.534 108.800 0.082 0.000 2.268 78 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.240 78 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.240 78 G C 0.400 175.415 174.900 0.191 0.000 1.010 78 G CA 0.163 45.298 45.100 0.059 0.000 0.618 78 G HN 0.619 nan 8.290 nan 0.000 0.516 79 V N 2.332 122.359 119.914 0.187 0.000 2.461 79 V HA 0.421 4.540 4.120 -0.001 0.000 0.275 79 V C 0.885 177.094 176.094 0.191 0.000 1.047 79 V CA -0.177 62.228 62.300 0.176 0.000 0.955 79 V CB 1.586 33.470 31.823 0.101 0.000 0.988 79 V HN 0.509 nan 8.190 nan 0.000 0.471 80 Q N 2.979 122.864 119.800 0.141 0.000 2.337 80 Q HA 0.331 4.671 4.340 -0.001 0.000 0.270 80 Q C -0.841 175.095 176.000 -0.108 0.000 1.002 80 Q CA -0.394 55.301 55.803 -0.180 0.000 0.888 80 Q CB 1.041 29.639 28.738 -0.233 0.000 1.222 80 Q HN 0.654 nan 8.270 nan 0.000 0.400 81 L N 4.239 125.364 121.223 -0.163 0.000 2.313 81 L HA 0.318 4.657 4.340 -0.001 0.000 0.283 81 L C -0.997 175.864 176.870 -0.015 0.000 1.013 81 L CA -0.494 54.328 54.840 -0.031 0.000 0.816 81 L CB 1.328 43.390 42.059 0.004 0.000 1.236 81 L HN 0.688 nan 8.230 nan 0.000 0.419 82 H N 4.314 123.375 119.070 -0.015 0.000 2.848 82 H HA 0.526 5.082 4.556 -0.000 0.000 0.317 82 H C -0.652 174.721 175.328 0.075 0.000 1.046 82 H CA 0.463 56.522 56.048 0.019 0.000 1.470 82 H CB 0.716 30.497 29.762 0.030 0.000 1.483 82 H HN 0.587 nan 8.280 nan 0.000 0.548 83 V N 3.059 122.726 119.914 -0.412 0.000 3.074 83 V HA 0.602 4.721 4.120 -0.001 0.000 0.314 83 V C -0.463 175.497 176.094 -0.223 0.000 1.117 83 V CA -1.139 61.080 62.300 -0.136 0.000 1.014 83 V CB 2.211 34.105 31.823 0.119 0.000 1.057 83 V HN 0.820 nan 8.190 nan 0.000 0.438 84 M N 2.211 121.814 119.600 0.005 0.000 2.484 84 M HA 0.549 5.028 4.480 -0.001 0.000 0.289 84 M C -0.984 175.096 176.300 -0.368 0.000 1.206 84 M CA -0.599 54.632 55.300 -0.114 0.000 0.892 84 M CB 2.981 35.544 32.600 -0.061 0.000 1.712 84 M HN 0.907 nan 8.290 nan 0.000 0.462 85 R N 2.388 122.438 120.500 -0.750 0.000 2.407 85 R HA 0.444 4.783 4.340 -0.001 0.000 0.303 85 R C -1.089 174.819 176.300 -0.653 0.000 0.981 85 R CA -0.473 54.853 56.100 -1.291 0.000 0.905 85 R CB 0.972 30.324 30.300 -1.580 0.000 1.099 85 R HN 0.698 nan 8.270 nan 0.000 0.459 86 N N 1.839 120.197 118.700 -0.570 0.000 2.508 86 N HA 0.118 4.858 4.740 -0.001 0.000 0.285 86 N C 0.678 176.031 175.510 -0.261 0.000 1.144 86 N CA 0.108 52.967 53.050 -0.319 0.000 0.978 86 N CB 1.683 40.028 38.487 -0.237 0.000 1.180 86 N HN 0.691 nan 8.380 nan 0.000 0.484 87 A N 1.083 123.801 122.820 -0.170 0.000 1.958 87 A HA -0.234 4.085 4.320 -0.001 0.000 0.221 87 A C 1.313 178.831 177.584 -0.110 0.000 1.178 87 A CA 2.114 54.077 52.037 -0.124 0.000 0.642 87 A CB -0.490 18.459 19.000 -0.084 0.000 0.816 87 A HN 0.810 nan 8.150 nan 0.000 0.453 88 D N -2.104 118.233 120.400 -0.105 0.000 2.336 88 D HA 0.264 4.903 4.640 -0.001 0.000 0.229 88 D C 1.156 177.405 176.300 -0.085 0.000 1.061 88 D CA 1.072 55.025 54.000 -0.078 0.000 0.875 88 D CB -0.587 40.177 40.800 -0.059 0.000 0.904 88 D HN 0.883 nan 8.370 nan 0.000 0.525 89 G N 0.079 108.796 108.800 -0.138 0.000 2.217 89 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.246 89 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.246 89 G C 0.476 175.293 174.900 -0.138 0.000 0.990 89 G CA 0.452 45.472 45.100 -0.132 0.000 0.627 89 G HN 0.832 nan 8.290 nan 0.000 0.522 90 S N -0.836 114.780 115.700 -0.139 0.000 2.624 90 S HA 0.709 5.179 4.470 -0.001 0.000 0.263 90 S C -0.154 174.312 174.600 -0.223 0.000 1.287 90 S CA 0.018 58.191 58.200 -0.047 0.000 0.990 90 S CB 1.279 64.460 63.200 -0.033 0.000 0.950 90 S HN 0.605 nan 8.310 nan 0.000 0.561 91 W N 0.065 121.297 121.300 -0.114 0.000 2.902 91 W HA 0.778 5.438 4.660 -0.001 0.000 0.346 91 W C -0.394 176.042 176.519 -0.139 0.000 1.139 91 W CA -0.982 56.286 57.345 -0.129 0.000 1.139 91 W CB 1.324 30.702 29.460 -0.137 0.000 1.439 91 W HN 0.864 nan 8.180 nan 0.000 0.558 92 I N -0.309 120.301 120.570 0.066 0.000 2.918 92 I HA 0.776 4.945 4.170 -0.001 0.000 0.301 92 I C -0.369 175.740 176.117 -0.014 0.000 1.312 92 I CA -0.970 60.291 61.300 -0.065 0.000 1.007 92 I CB 1.981 39.786 38.000 -0.325 0.000 1.281 92 I HN 0.310 nan 8.210 nan 0.000 0.440 93 S N 2.738 118.452 115.700 0.024 0.000 2.726 93 S HA 0.473 4.942 4.470 -0.001 0.000 0.308 93 S C 0.605 175.335 174.600 0.216 0.000 1.115 93 S CA -0.166 58.103 58.200 0.115 0.000 0.965 93 S CB 2.062 65.321 63.200 0.098 0.000 1.145 93 S HN 0.780 nan 8.310 nan 0.000 0.532 94 V N 1.370 121.454 119.914 0.283 0.000 2.490 94 V HA -0.089 4.031 4.120 -0.001 0.000 0.250 94 V C 1.951 178.132 176.094 0.145 0.000 1.061 94 V CA 2.366 64.813 62.300 0.246 0.000 1.064 94 V CB -0.363 31.559 31.823 0.165 0.000 0.670 94 V HN 0.977 nan 8.190 nan 0.000 0.461 95 V N -2.362 117.627 119.914 0.124 0.000 3.646 95 V HA 0.384 4.504 4.120 -0.001 0.000 0.277 95 V C 0.884 177.044 176.094 0.111 0.000 1.274 95 V CA 1.014 63.377 62.300 0.105 0.000 1.164 95 V CB 0.250 32.127 31.823 0.090 0.000 0.926 95 V HN 0.404 nan 8.190 nan 0.000 0.442 96 S N -0.391 115.374 115.700 0.109 0.000 2.630 96 S HA 0.275 4.745 4.470 -0.001 0.000 0.173 96 S C 0.493 175.114 174.600 0.034 0.000 1.048 96 S CA -0.479 57.778 58.200 0.095 0.000 1.172 96 S CB -0.473 62.770 63.200 0.072 0.000 1.638 96 S HN 0.705 nan 8.310 nan 0.000 0.429 97 H N 0.533 119.520 119.070 -0.138 0.000 2.556 97 H HA 0.144 4.700 4.556 -0.000 0.000 0.268 97 H C -0.161 174.829 175.328 -0.564 0.000 0.996 97 H CA 1.026 56.846 56.048 -0.380 0.000 1.157 97 H CB 0.319 29.752 29.762 -0.548 0.000 1.355 97 H HN 0.653 nan 8.280 nan 0.000 0.597 98 Y N -1.159 119.188 120.300 0.080 0.000 2.588 98 Y HA 0.185 4.734 4.550 -0.001 0.000 0.247 98 Y C -0.017 175.891 175.900 0.013 0.000 1.157 98 Y CA -0.521 57.607 58.100 0.047 0.000 1.215 98 Y CB 0.950 39.448 38.460 0.064 0.000 1.245 98 Y HN -0.016 nan 8.280 nan 0.000 0.534 99 D N 1.624 122.079 120.400 0.093 0.000 2.404 99 D HA 0.290 4.930 4.640 -0.001 0.000 0.267 99 D C -2.929 173.379 176.300 0.013 0.000 1.194 99 D CA -2.316 51.721 54.000 0.062 0.000 0.910 99 D CB 1.262 42.108 40.800 0.077 0.000 1.090 99 D HN -0.092 nan 8.370 nan 0.000 0.511 100 P HA 0.068 nan 4.420 nan 0.000 0.268 100 P C -0.412 176.892 177.300 0.007 0.000 1.204 100 P CA -0.327 62.764 63.100 -0.015 0.000 0.768 100 P CB 0.888 32.571 31.700 -0.029 0.000 0.842 101 V N 1.215 121.145 119.914 0.028 0.000 2.960 101 V HA 0.538 4.657 4.120 -0.001 0.000 0.315 101 V C -1.862 174.269 176.094 0.062 0.000 1.087 101 V CA -2.286 60.029 62.300 0.025 0.000 0.982 101 V CB 1.776 33.601 31.823 0.004 0.000 1.039 101 V HN 0.267 nan 8.190 nan 0.000 0.437 102 P HA 0.008 nan 4.420 nan 0.000 0.218 102 P C 0.587 177.951 177.300 0.106 0.000 1.149 102 P CA 1.747 64.880 63.100 0.054 0.000 0.817 102 P CB 0.027 31.725 31.700 -0.003 0.000 0.785 103 T N -6.841 107.689 114.554 -0.040 0.000 2.864 103 T HA 0.465 4.815 4.350 -0.001 0.000 0.299 103 T C -2.585 171.751 174.700 -0.606 0.000 1.166 103 T CA -2.093 59.819 62.100 -0.312 0.000 1.007 103 T CB 1.828 70.501 68.868 -0.326 0.000 1.219 103 T HN -0.342 nan 8.240 nan 0.000 0.506 104 P HA -0.025 nan 4.420 nan 0.000 0.216 104 P C 1.507 178.528 177.300 -0.465 0.000 1.150 104 P CA 0.862 63.403 63.100 -0.932 0.000 0.837 104 P CB 0.087 31.035 31.700 -1.253 0.000 0.786 105 R N -0.093 119.977 120.500 -0.717 0.000 2.115 105 R HA -0.023 4.316 4.340 -0.001 0.000 0.230 105 R C 2.044 178.030 176.300 -0.523 0.000 1.111 105 R CA 1.352 56.861 56.100 -0.986 0.000 0.976 105 R CB -0.714 28.788 30.300 -1.331 0.000 0.870 105 R HN 0.049 nan 8.270 nan 0.000 0.445 106 A N 0.714 123.297 122.820 -0.395 0.000 1.930 106 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 106 A C 2.311 179.791 177.584 -0.173 0.000 1.175 106 A CA 1.495 53.375 52.037 -0.262 0.000 0.627 106 A CB -0.628 18.263 19.000 -0.182 0.000 0.815 106 A HN 0.515 nan 8.150 nan 0.000 0.443 107 A N -0.247 122.490 122.820 -0.138 0.000 1.930 107 A HA 0.236 4.555 4.320 -0.001 0.000 0.217 107 A C 2.445 180.022 177.584 -0.012 0.000 1.175 107 A CA 1.816 53.830 52.037 -0.039 0.000 0.627 107 A CB -0.823 18.184 19.000 0.011 0.000 0.815 107 A HN 0.956 nan 8.150 nan 0.000 0.443 108 A N -0.094 122.713 122.820 -0.023 0.000 1.898 108 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 108 A C 2.224 179.831 177.584 0.038 0.000 1.181 108 A CA 1.299 53.376 52.037 0.068 0.000 0.620 108 A CB -0.404 18.723 19.000 0.212 0.000 0.819 108 A HN 0.525 nan 8.150 nan 0.000 0.442 109 R N -0.467 119.957 120.500 -0.128 0.000 2.115 109 R HA -0.013 4.326 4.340 -0.001 0.000 0.230 109 R C 2.388 178.714 176.300 0.044 0.000 1.111 109 R CA 1.009 56.956 56.100 -0.254 0.000 0.976 109 R CB -0.384 29.445 30.300 -0.784 0.000 0.870 109 R HN 0.506 nan 8.270 nan 0.000 0.445 110 A N 1.358 124.182 122.820 0.006 0.000 1.898 110 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 110 A C 2.368 180.010 177.584 0.097 0.000 1.181 110 A CA 1.523 53.594 52.037 0.058 0.000 0.620 110 A CB -0.494 18.525 19.000 0.031 0.000 0.819 110 A HN 0.363 nan 8.150 nan 0.000 0.442 111 A N -0.569 122.308 122.820 0.096 0.000 1.902 111 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 111 A C 2.207 179.865 177.584 0.124 0.000 1.181 111 A CA 1.733 53.833 52.037 0.104 0.000 0.623 111 A CB -0.924 18.136 19.000 0.099 0.000 0.818 111 A HN 0.373 nan 8.150 nan 0.000 0.443 112 V N 0.647 120.666 119.914 0.175 0.000 2.407 112 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 112 V C 2.149 178.324 176.094 0.135 0.000 1.055 112 V CA 2.287 64.695 62.300 0.179 0.000 1.049 112 V CB -0.766 31.241 31.823 0.307 0.000 0.662 112 V HN 0.504 nan 8.190 nan 0.000 0.455 113 D N -0.457 120.052 120.400 0.181 0.000 2.097 113 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 113 D C 2.262 178.610 176.300 0.080 0.000 0.989 113 D CA 1.179 55.254 54.000 0.124 0.000 0.827 113 D CB -0.235 40.653 40.800 0.147 0.000 0.966 113 D HN 0.382 nan 8.370 nan 0.000 0.456 114 E N 0.803 121.053 120.200 0.085 0.000 2.051 114 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 114 E C 2.426 179.061 176.600 0.058 0.000 0.991 114 E CA 0.456 56.897 56.400 0.070 0.000 0.799 114 E CB -0.260 29.486 29.700 0.077 0.000 0.748 114 E HN 0.286 nan 8.360 nan 0.000 0.449 115 L N 0.298 121.558 121.223 0.062 0.000 2.187 115 L HA -0.166 4.173 4.340 -0.001 0.000 0.213 115 L C 1.089 177.980 176.870 0.036 0.000 1.100 115 L CA 0.974 55.844 54.840 0.051 0.000 0.765 115 L CB -0.387 41.706 42.059 0.057 0.000 0.904 115 L HN 0.218 nan 8.230 nan 0.000 0.437 116 Q N -0.604 119.214 119.800 0.030 0.000 2.434 116 Q HA -0.300 4.039 4.340 -0.001 0.000 0.299 116 Q C 1.063 177.067 176.000 0.008 0.000 1.286 116 Q CA 0.233 56.045 55.803 0.014 0.000 0.872 116 Q CB -1.741 27.007 28.738 0.016 0.000 1.193 116 Q HN 0.730 nan 8.270 nan 0.000 0.466 117 G N -2.066 106.739 108.800 0.008 0.000 2.234 117 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.235 117 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.235 117 G C 0.295 175.204 174.900 0.016 0.000 0.997 117 G CA -0.023 45.081 45.100 0.006 0.000 0.623 117 G HN 1.148 nan 8.290 nan 0.000 0.514 118 A N 1.530 124.363 122.820 0.022 0.000 2.477 118 A HA 0.621 4.941 4.320 -0.001 0.000 0.246 118 A C -1.411 176.192 177.584 0.032 0.000 1.078 118 A CA -0.277 51.775 52.037 0.025 0.000 0.770 118 A CB 0.011 19.027 19.000 0.027 0.000 1.011 118 A HN 0.242 nan 8.150 nan 0.000 0.494 119 P HA 0.158 nan 4.420 nan 0.000 0.269 119 P C -0.322 177.002 177.300 0.040 0.000 1.209 119 P CA -0.196 62.924 63.100 0.035 0.000 0.776 119 P CB 0.450 32.167 31.700 0.029 0.000 0.876 120 L N 3.222 124.474 121.223 0.048 0.000 2.371 120 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 120 L C -0.103 176.794 176.870 0.045 0.000 1.124 120 L CA -0.511 54.360 54.840 0.051 0.000 0.816 120 L CB 0.335 42.431 42.059 0.062 0.000 1.129 120 L HN 0.237 nan 8.230 nan 0.000 0.448 121 L N 5.049 126.297 121.223 0.041 0.000 2.322 121 L HA 0.468 4.807 4.340 -0.001 0.000 0.279 121 L C -1.654 175.238 176.870 0.036 0.000 1.036 121 L CA -1.684 53.177 54.840 0.035 0.000 0.807 121 L CB 1.641 43.717 42.059 0.028 0.000 1.226 121 L HN 0.554 nan 8.230 nan 0.000 0.433 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.121 63.100 0.035 0.000 0.800 122 P CB 0.000 31.722 31.700 0.037 0.000 0.726