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 1fyr_1_D DATA FIRST_RESID 58 DATA SEQUENCE HPWFFGKIPR AKAEEMLSKQ RHDGAFLIRE SESAPGDFSL SVKFGNDVQH DATA SEQUENCE FKVLRDGAGK YFLWVVKFNS LNELVDYHRS TSVSRNQQIF LRDIE 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 58 H HA 0.000 nan 4.556 nan 0.000 0.296 58 H C 0.000 174.902 175.328 -0.710 0.000 0.993 58 H CA 0.000 55.542 56.048 -0.843 0.000 1.023 58 H CB 0.000 28.854 29.762 -1.513 0.000 1.292 59 P HA -0.021 nan 4.420 nan 0.000 0.247 59 P C 0.782 178.043 177.300 -0.065 0.000 1.225 59 P CA 0.608 63.573 63.100 -0.226 0.000 0.768 59 P CB -0.020 31.637 31.700 -0.071 0.000 1.020 60 W N -2.583 118.770 121.300 0.088 0.000 3.008 60 W HA 0.365 5.025 4.660 -0.000 0.000 0.355 60 W C -0.613 176.088 176.519 0.303 0.000 1.095 60 W CA -0.638 56.763 57.345 0.094 0.000 1.738 60 W CB -0.490 28.822 29.460 -0.245 0.000 1.091 60 W HN -0.232 nan 8.180 nan 0.000 0.574 61 F N 1.917 121.887 119.950 0.033 0.000 2.385 61 F HA 0.408 4.935 4.527 -0.000 0.000 0.360 61 F C -0.419 175.392 175.800 0.018 0.000 1.122 61 F CA -1.558 56.525 58.000 0.138 0.000 1.090 61 F CB 0.511 39.412 39.000 -0.165 0.000 1.150 61 F HN -0.215 nan 8.300 nan 0.000 0.472 62 F N 4.540 124.163 119.950 -0.546 0.000 2.708 62 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 62 F C 1.517 177.012 175.800 -0.508 0.000 1.118 62 F CA 0.218 57.985 58.000 -0.390 0.000 1.307 62 F CB 0.089 38.979 39.000 -0.184 0.000 0.986 62 F HN 0.813 nan 8.300 nan 0.000 0.522 63 G N 1.607 109.812 108.800 -0.993 0.000 2.672 63 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.332 63 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.332 63 G C 1.085 175.903 174.900 -0.136 0.000 1.213 63 G CA 0.697 45.500 45.100 -0.496 0.000 0.980 63 G HN 0.389 nan 8.290 nan 0.000 0.548 64 K N 0.567 120.954 120.400 -0.023 0.000 2.504 64 K HA 0.387 4.707 4.320 -0.000 0.000 0.199 64 K C 1.221 177.830 176.600 0.014 0.000 1.028 64 K CA -0.239 56.056 56.287 0.014 0.000 1.164 64 K CB 0.216 32.733 32.500 0.029 0.000 0.877 64 K HN 0.490 nan 8.250 nan 0.000 0.508 65 I N 2.816 123.397 120.570 0.018 0.000 2.775 65 I HA -0.025 4.145 4.170 -0.000 0.000 0.290 65 I C -2.308 173.815 176.117 0.010 0.000 1.203 65 I CA -1.659 59.657 61.300 0.028 0.000 1.433 65 I CB 0.772 38.801 38.000 0.048 0.000 1.354 65 I HN -0.047 nan 8.210 nan 0.000 0.579 66 P HA 0.117 nan 4.420 nan 0.000 0.274 66 P C -0.055 177.235 177.300 -0.017 0.000 1.237 66 P CA -0.367 62.728 63.100 -0.009 0.000 0.793 66 P CB 0.564 32.259 31.700 -0.008 0.000 0.977 67 R N 2.284 122.755 120.500 -0.048 0.000 2.117 67 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 67 R C 1.737 178.020 176.300 -0.027 0.000 1.143 67 R CA 2.140 58.182 56.100 -0.097 0.000 0.968 67 R CB -0.914 29.243 30.300 -0.239 0.000 0.863 67 R HN 0.531 nan 8.270 nan 0.000 0.444 68 A N 1.088 123.895 122.820 -0.023 0.000 1.877 68 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 68 A C 1.999 179.591 177.584 0.014 0.000 1.186 68 A CA 1.784 53.823 52.037 0.003 0.000 0.620 68 A CB -0.299 18.698 19.000 -0.005 0.000 0.822 68 A HN 0.267 nan 8.150 nan 0.000 0.443 69 K N 0.173 120.574 120.400 0.003 0.000 2.148 69 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 69 K C 2.077 178.664 176.600 -0.022 0.000 1.050 69 K CA 1.162 57.446 56.287 -0.006 0.000 0.942 69 K CB -0.556 31.941 32.500 -0.006 0.000 0.724 69 K HN 0.435 nan 8.250 nan 0.000 0.446 70 A N 1.205 124.020 122.820 -0.009 0.000 1.902 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 70 A C 1.954 179.545 177.584 0.013 0.000 1.181 70 A CA 1.608 53.631 52.037 -0.023 0.000 0.623 70 A CB -0.364 18.674 19.000 0.063 0.000 0.818 70 A HN 0.332 nan 8.150 nan 0.000 0.443 71 E N -0.697 119.551 120.200 0.079 0.000 2.072 71 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 71 E C 2.050 178.661 176.600 0.018 0.000 0.985 71 E CA 1.143 57.582 56.400 0.064 0.000 0.801 71 E CB -0.152 29.615 29.700 0.112 0.000 0.750 71 E HN 0.777 nan 8.360 nan 0.000 0.452 72 E N 0.676 120.883 120.200 0.011 0.000 2.058 72 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 72 E C 2.097 178.688 176.600 -0.014 0.000 0.997 72 E CA 1.175 57.575 56.400 -0.000 0.000 0.801 72 E CB -0.019 29.680 29.700 -0.001 0.000 0.746 72 E HN 0.163 nan 8.360 nan 0.000 0.450 73 M N 0.107 119.686 119.600 -0.036 0.000 2.132 73 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 73 M C 1.897 178.164 176.300 -0.055 0.000 1.065 73 M CA 1.296 56.560 55.300 -0.059 0.000 1.122 73 M CB 0.125 32.649 32.600 -0.127 0.000 1.365 73 M HN 0.147 nan 8.290 nan 0.000 0.411 74 L N -0.333 120.857 121.223 -0.054 0.000 2.240 74 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 74 L C 2.601 179.467 176.870 -0.008 0.000 1.106 74 L CA 1.058 55.879 54.840 -0.032 0.000 0.793 74 L CB -0.595 41.445 42.059 -0.030 0.000 0.927 74 L HN 0.438 nan 8.230 nan 0.000 0.446 75 S N -0.370 115.326 115.700 -0.007 0.000 2.469 75 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 75 S C 1.759 176.356 174.600 -0.005 0.000 0.998 75 S CA 0.796 58.994 58.200 -0.003 0.000 0.957 75 S CB -0.240 62.960 63.200 -0.001 0.000 0.764 75 S HN 0.418 nan 8.310 nan 0.000 0.514 76 K N 0.328 120.726 120.400 -0.003 0.000 2.400 76 K HA 0.178 4.497 4.320 -0.000 0.000 0.194 76 K C 0.517 177.121 176.600 0.007 0.000 1.033 76 K CA 0.079 56.366 56.287 -0.000 0.000 1.021 76 K CB 0.071 32.572 32.500 0.001 0.000 0.808 76 K HN 0.365 nan 8.250 nan 0.000 0.505 77 Q N 0.795 120.605 119.800 0.015 0.000 2.421 77 Q HA -0.011 4.329 4.340 -0.000 0.000 0.255 77 Q C 0.845 176.863 176.000 0.029 0.000 1.013 77 Q CA 0.630 56.457 55.803 0.040 0.000 0.895 77 Q CB 1.048 29.820 28.738 0.058 0.000 1.271 77 Q HN 0.152 nan 8.270 nan 0.000 0.460 78 R N 0.833 121.362 120.500 0.048 0.000 2.189 78 R HA 0.007 4.346 4.340 -0.000 0.000 0.203 78 R C -0.192 176.010 176.300 -0.163 0.000 1.012 78 R CA 0.440 56.504 56.100 -0.061 0.000 1.015 78 R CB 0.411 30.654 30.300 -0.095 0.000 0.938 78 R HN 0.562 nan 8.270 nan 0.000 0.472 79 H N 0.222 119.301 119.070 0.016 0.000 2.463 79 H HA 0.222 4.778 4.556 -0.000 0.000 0.332 79 H C -0.958 174.391 175.328 0.036 0.000 1.127 79 H CA -0.670 55.391 56.048 0.022 0.000 1.238 79 H CB 1.309 31.094 29.762 0.038 0.000 1.478 79 H HN -0.014 nan 8.280 nan 0.000 0.499 80 D N 0.693 121.171 120.400 0.130 0.000 2.389 80 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 80 D C 1.322 177.732 176.300 0.184 0.000 1.128 80 D CA 1.427 55.507 54.000 0.133 0.000 0.884 80 D CB 1.062 41.920 40.800 0.097 0.000 1.194 80 D HN 0.850 nan 8.370 nan 0.000 0.441 81 G N 1.196 110.112 108.800 0.193 0.000 2.238 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 81 G C 0.507 175.538 174.900 0.219 0.000 0.996 81 G CA 0.045 45.241 45.100 0.160 0.000 0.632 81 G HN 0.846 nan 8.290 nan 0.000 0.503 82 A N 0.642 123.589 122.820 0.212 0.000 2.548 82 A HA 0.590 4.909 4.320 -0.000 0.000 0.247 82 A C 0.096 177.829 177.584 0.249 0.000 1.067 82 A CA 1.234 53.397 52.037 0.211 0.000 0.757 82 A CB -0.428 18.651 19.000 0.132 0.000 0.996 82 A HN 1.863 nan 8.150 nan 0.000 0.504 83 F N 1.207 121.178 119.950 0.036 0.000 2.726 83 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 83 F C -1.219 174.619 175.800 0.064 0.000 1.140 83 F CA -1.871 56.143 58.000 0.022 0.000 0.964 83 F CB 1.126 40.117 39.000 -0.016 0.000 1.399 83 F HN 0.730 nan 8.300 nan 0.000 0.491 84 L N 0.311 121.426 121.223 -0.179 0.000 2.653 84 L HA 0.736 5.076 4.340 -0.000 0.000 0.257 84 L C -2.103 174.908 176.870 0.235 0.000 0.969 84 L CA -0.965 53.786 54.840 -0.147 0.000 0.869 84 L CB 1.831 43.675 42.059 -0.359 0.000 1.439 84 L HN 0.662 nan 8.230 nan 0.000 0.414 85 I N 1.840 122.661 120.570 0.417 0.000 2.493 85 I HA 0.703 4.873 4.170 -0.000 0.000 0.298 85 I C -0.236 176.051 176.117 0.283 0.000 0.998 85 I CA -0.332 61.239 61.300 0.451 0.000 1.137 85 I CB 1.887 40.287 38.000 0.666 0.000 1.310 85 I HN 0.961 nan 8.210 nan 0.000 0.445 86 R N 3.220 123.881 120.500 0.268 0.000 2.799 86 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 86 R C -1.092 175.403 176.300 0.325 0.000 1.010 86 R CA -0.949 55.227 56.100 0.125 0.000 0.916 86 R CB 1.714 32.061 30.300 0.077 0.000 1.228 86 R HN 0.406 nan 8.270 nan 0.000 0.469 87 E N 1.363 121.698 120.200 0.226 0.000 2.324 87 E HA 0.040 4.390 4.350 -0.000 0.000 0.271 87 E C -0.329 176.318 176.600 0.078 0.000 1.028 87 E CA -0.145 56.357 56.400 0.170 0.000 0.890 87 E CB 1.261 31.023 29.700 0.102 0.000 1.004 87 E HN 0.470 nan 8.360 nan 0.000 0.431 88 S N 2.690 118.415 115.700 0.042 0.000 2.558 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.287 88 S C 0.893 175.490 174.600 -0.005 0.000 1.321 88 S CA 0.157 58.372 58.200 0.025 0.000 1.048 88 S CB 0.560 63.766 63.200 0.011 0.000 0.844 88 S HN 0.506 nan 8.310 nan 0.000 0.512 89 E N 2.024 122.215 120.200 -0.015 0.000 2.045 89 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 89 E C 2.197 178.782 176.600 -0.025 0.000 0.968 89 E CA 1.092 57.478 56.400 -0.023 0.000 0.813 89 E CB -0.301 29.377 29.700 -0.038 0.000 0.780 89 E HN 0.876 nan 8.360 nan 0.000 0.455 90 S N 0.445 116.128 115.700 -0.029 0.000 2.515 90 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 90 S C 0.935 175.523 174.600 -0.019 0.000 0.987 90 S CA 0.403 58.587 58.200 -0.025 0.000 0.936 90 S CB 0.269 63.451 63.200 -0.030 0.000 0.766 90 S HN 0.195 nan 8.310 nan 0.000 0.528 91 A N 1.944 124.753 122.820 -0.019 0.000 2.943 91 A HA 0.666 4.986 4.320 -0.000 0.000 0.327 91 A C -3.071 174.492 177.584 -0.035 0.000 1.141 91 A CA -1.651 50.374 52.037 -0.020 0.000 0.773 91 A CB 0.529 19.522 19.000 -0.011 0.000 1.143 91 A HN 0.201 nan 8.150 nan 0.000 0.463 92 P HA 0.256 nan 4.420 nan 0.000 0.264 92 P C 1.303 178.562 177.300 -0.069 0.000 1.183 92 P CA 2.283 65.356 63.100 -0.046 0.000 0.763 92 P CB 0.833 32.517 31.700 -0.028 0.000 0.807 93 G N 1.971 110.701 108.800 -0.116 0.000 2.317 93 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.227 93 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.227 93 G C 0.094 174.823 174.900 -0.285 0.000 1.042 93 G CA -0.152 44.855 45.100 -0.155 0.000 0.623 93 G HN 0.527 nan 8.290 nan 0.000 0.509 94 D N 0.143 120.413 120.400 -0.218 0.000 2.423 94 D HA 0.652 5.292 4.640 -0.000 0.000 0.255 94 D C -0.084 176.020 176.300 -0.327 0.000 1.174 94 D CA 0.096 53.981 54.000 -0.192 0.000 1.008 94 D CB 0.672 41.457 40.800 -0.025 0.000 1.101 94 D HN 0.078 nan 8.370 nan 0.000 0.516 95 F N -0.307 119.736 119.950 0.155 0.000 2.538 95 F HA 0.391 4.918 4.527 -0.000 0.000 0.325 95 F C 0.480 176.371 175.800 0.152 0.000 1.066 95 F CA -0.544 57.563 58.000 0.179 0.000 0.946 95 F CB 1.790 40.911 39.000 0.201 0.000 1.199 95 F HN -0.046 nan 8.300 nan 0.000 0.473 96 S N 1.910 117.842 115.700 0.387 0.000 2.536 96 S HA 0.644 5.114 4.470 -0.000 0.000 0.287 96 S C -1.717 173.066 174.600 0.305 0.000 1.101 96 S CA -0.524 57.846 58.200 0.283 0.000 0.950 96 S CB 1.959 65.280 63.200 0.202 0.000 1.056 96 S HN 0.482 nan 8.310 nan 0.000 0.481 97 L N 2.870 124.273 121.223 0.301 0.000 2.287 97 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 97 L C -0.636 176.437 176.870 0.338 0.000 1.022 97 L CA 0.201 55.219 54.840 0.297 0.000 0.814 97 L CB 1.377 43.554 42.059 0.196 0.000 1.217 97 L HN 0.557 nan 8.230 nan 0.000 0.420 98 S N 3.981 119.849 115.700 0.281 0.000 2.454 98 S HA 0.806 5.276 4.470 -0.000 0.000 0.306 98 S C -1.073 173.611 174.600 0.140 0.000 1.100 98 S CA -0.536 57.759 58.200 0.159 0.000 1.087 98 S CB 1.735 65.030 63.200 0.160 0.000 1.019 98 S HN 0.623 nan 8.310 nan 0.000 0.480 99 V N 3.932 123.902 119.914 0.092 0.000 2.888 99 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 99 V C -0.906 175.256 176.094 0.114 0.000 1.114 99 V CA -0.936 61.452 62.300 0.147 0.000 0.940 99 V CB 1.978 33.905 31.823 0.174 0.000 1.021 99 V HN 0.846 nan 8.190 nan 0.000 0.426 100 K N 4.712 125.187 120.400 0.125 0.000 2.298 100 K HA 0.459 4.779 4.320 -0.000 0.000 0.280 100 K C -1.689 175.044 176.600 0.223 0.000 1.032 100 K CA -0.277 56.083 56.287 0.121 0.000 0.958 100 K CB 0.741 33.290 32.500 0.082 0.000 0.978 100 K HN 0.635 nan 8.250 nan 0.000 0.472 101 F N 4.219 124.179 119.950 0.015 0.000 2.991 101 F HA 0.318 4.845 4.527 -0.000 0.000 0.355 101 F C 0.069 175.870 175.800 0.001 0.000 1.262 101 F CA 0.679 58.689 58.000 0.017 0.000 1.127 101 F CB 0.919 39.937 39.000 0.030 0.000 1.447 101 F HN 0.874 nan 8.300 nan 0.000 0.584 102 G N 5.343 113.833 108.800 -0.516 0.000 2.556 102 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.283 102 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.283 102 G C 0.544 175.349 174.900 -0.159 0.000 1.177 102 G CA 0.367 45.231 45.100 -0.393 0.000 0.978 102 G HN 0.687 nan 8.290 nan 0.000 0.554 103 N N 2.568 121.208 118.700 -0.101 0.000 2.398 103 N HA 0.127 4.867 4.740 -0.000 0.000 0.188 103 N C 0.009 175.511 175.510 -0.014 0.000 1.122 103 N CA 1.248 54.268 53.050 -0.049 0.000 0.866 103 N CB 0.109 38.573 38.487 -0.039 0.000 0.970 103 N HN 0.599 nan 8.380 nan 0.000 0.462 104 D N -0.167 120.240 120.400 0.012 0.000 2.621 104 D HA 0.413 5.053 4.640 -0.000 0.000 0.255 104 D C -0.153 176.172 176.300 0.042 0.000 1.122 104 D CA -0.538 53.484 54.000 0.036 0.000 1.096 104 D CB 1.919 42.758 40.800 0.064 0.000 1.282 104 D HN -0.346 nan 8.370 nan 0.000 0.619 105 V N 0.611 120.528 119.914 0.005 0.000 2.577 105 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 105 V C -0.467 175.521 176.094 -0.177 0.000 1.042 105 V CA -0.707 61.555 62.300 -0.063 0.000 0.872 105 V CB 1.766 33.532 31.823 -0.096 0.000 0.998 105 V HN 0.328 nan 8.190 nan 0.000 0.423 106 Q N 3.395 123.102 119.800 -0.155 0.000 2.235 106 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 106 Q C -1.148 174.639 176.000 -0.355 0.000 0.951 106 Q CA -0.754 54.918 55.803 -0.219 0.000 0.890 106 Q CB 1.922 30.615 28.738 -0.075 0.000 1.279 106 Q HN 0.683 nan 8.270 nan 0.000 0.444 107 H N 1.568 120.571 119.070 -0.113 0.000 2.547 107 H HA 0.392 4.948 4.556 -0.000 0.000 0.342 107 H C -1.190 174.029 175.328 -0.181 0.000 1.048 107 H CA -0.344 55.696 56.048 -0.013 0.000 1.204 107 H CB 0.764 30.515 29.762 -0.020 0.000 1.493 107 H HN 0.449 nan 8.280 nan 0.000 0.511 108 F N 1.571 121.588 119.950 0.112 0.000 2.520 108 F HA 0.233 4.759 4.527 -0.000 0.000 0.322 108 F C 0.537 176.381 175.800 0.074 0.000 1.103 108 F CA -1.046 56.989 58.000 0.059 0.000 0.926 108 F CB 1.663 40.675 39.000 0.021 0.000 1.154 108 F HN 0.256 nan 8.300 nan 0.000 0.453 109 K N 1.746 122.263 120.400 0.194 0.000 2.218 109 K HA 0.472 4.792 4.320 -0.000 0.000 0.276 109 K C -1.129 175.544 176.600 0.123 0.000 1.022 109 K CA -0.250 56.118 56.287 0.135 0.000 0.946 109 K CB 0.974 33.512 32.500 0.063 0.000 1.000 109 K HN 0.444 nan 8.250 nan 0.000 0.468 110 V N 6.712 126.714 119.914 0.146 0.000 2.405 110 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 110 V C 0.289 176.408 176.094 0.043 0.000 1.048 110 V CA -0.455 61.921 62.300 0.126 0.000 0.966 110 V CB -0.040 31.935 31.823 0.253 0.000 1.015 110 V HN 0.624 nan 8.190 nan 0.000 0.477 111 L N 6.316 127.413 121.223 -0.211 0.000 2.439 111 L HA 0.609 4.949 4.340 -0.000 0.000 0.261 111 L C 0.439 177.142 176.870 -0.279 0.000 1.153 111 L CA -0.407 54.168 54.840 -0.441 0.000 0.808 111 L CB 0.596 41.969 42.059 -1.143 0.000 1.126 111 L HN 0.544 nan 8.230 nan 0.000 0.460 112 R N 0.390 120.865 120.500 -0.042 0.000 2.651 112 R HA 0.340 4.680 4.340 -0.000 0.000 0.278 112 R C -1.589 174.889 176.300 0.295 0.000 1.010 112 R CA -0.936 55.250 56.100 0.142 0.000 0.896 112 R CB 2.162 32.456 30.300 -0.010 0.000 1.211 112 R HN 0.674 nan 8.270 nan 0.000 0.456 113 D N 0.327 120.887 120.400 0.267 0.000 2.440 113 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 113 D C 1.173 177.493 176.300 0.034 0.000 1.092 113 D CA -0.651 53.431 54.000 0.136 0.000 1.016 113 D CB 0.457 41.245 40.800 -0.019 0.000 1.141 113 D HN 0.507 nan 8.370 nan 0.000 0.552 114 G N -1.013 107.792 108.800 0.009 0.000 2.537 114 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 114 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 114 G C 0.965 175.853 174.900 -0.020 0.000 1.111 114 G CA 0.846 45.943 45.100 -0.005 0.000 0.748 114 G HN 0.688 nan 8.290 nan 0.000 0.564 115 A N -0.862 121.939 122.820 -0.033 0.000 2.503 115 A HA 0.551 4.871 4.320 -0.000 0.000 0.263 115 A C 1.755 179.305 177.584 -0.057 0.000 1.258 115 A CA 0.946 52.959 52.037 -0.040 0.000 0.936 115 A CB -0.130 18.843 19.000 -0.045 0.000 1.070 115 A HN 1.479 nan 8.150 nan 0.000 0.522 116 G N 0.036 108.792 108.800 -0.073 0.000 2.148 116 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.254 116 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.254 116 G C 0.187 174.928 174.900 -0.265 0.000 0.981 116 G CA 0.419 45.431 45.100 -0.147 0.000 0.670 116 G HN 0.402 nan 8.290 nan 0.000 0.528 117 K N -0.568 119.740 120.400 -0.153 0.000 2.138 117 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 117 K C -0.244 176.286 176.600 -0.117 0.000 1.015 117 K CA -0.192 56.028 56.287 -0.111 0.000 0.917 117 K CB 0.496 32.985 32.500 -0.018 0.000 1.021 117 K HN 0.219 nan 8.250 nan 0.000 0.485 118 Y N 0.890 121.304 120.300 0.191 0.000 2.377 118 Y HA 0.421 4.971 4.550 -0.000 0.000 0.339 118 Y C -0.066 176.004 175.900 0.284 0.000 1.011 118 Y CA -0.794 57.422 58.100 0.193 0.000 1.093 118 Y CB 1.091 39.605 38.460 0.091 0.000 1.201 118 Y HN 0.499 nan 8.280 nan 0.000 0.455 119 F N -0.287 119.757 119.950 0.158 0.000 2.741 119 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 119 F C -1.328 174.533 175.800 0.103 0.000 1.149 119 F CA -1.375 56.665 58.000 0.067 0.000 0.930 119 F CB 0.733 39.730 39.000 -0.006 0.000 1.312 119 F HN 0.282 nan 8.300 nan 0.000 0.450 120 L N 0.626 121.904 121.223 0.092 0.000 2.388 120 L HA 0.286 4.626 4.340 -0.000 0.000 0.209 120 L C -0.481 176.594 176.870 0.342 0.000 1.061 120 L CA 0.212 55.124 54.840 0.120 0.000 0.834 120 L CB 0.418 42.583 42.059 0.175 0.000 1.029 120 L HN 0.755 nan 8.230 nan 0.000 0.473 121 W N -0.701 120.717 121.300 0.196 0.000 3.153 121 W HA 0.489 5.149 4.660 -0.000 0.000 0.316 121 W C -1.534 175.122 176.519 0.229 0.000 1.255 121 W CA -1.634 55.842 57.345 0.219 0.000 1.192 121 W CB 0.560 30.074 29.460 0.091 0.000 1.400 121 W HN -0.310 nan 8.180 nan 0.000 0.568 122 V N 0.921 120.911 119.914 0.126 0.000 2.372 122 V HA 0.398 4.518 4.120 -0.000 0.000 0.261 122 V C -0.012 175.777 176.094 -0.508 0.000 1.055 122 V CA -0.673 61.492 62.300 -0.225 0.000 0.930 122 V CB 0.248 31.994 31.823 -0.128 0.000 1.031 122 V HN 0.339 nan 8.190 nan 0.000 0.479 123 V N 6.211 125.580 119.914 -0.908 0.000 2.242 123 V HA 0.272 4.392 4.120 -0.000 0.000 0.242 123 V C 0.613 176.227 176.094 -0.800 0.000 1.240 123 V CA 0.350 61.980 62.300 -1.116 0.000 1.211 123 V CB -1.354 29.882 31.823 -0.977 0.000 1.338 123 V HN 0.947 nan 8.190 nan 0.000 0.499 124 K N 3.021 122.892 120.400 -0.882 0.000 2.443 124 K HA 0.771 5.091 4.320 -0.000 0.000 0.251 124 K C -1.364 174.579 176.600 -1.096 0.000 0.972 124 K CA -0.706 55.133 56.287 -0.747 0.000 0.833 124 K CB 2.742 35.038 32.500 -0.340 0.000 1.317 124 K HN 0.275 nan 8.250 nan 0.000 0.441 125 F N -0.018 119.909 119.950 -0.038 0.000 2.588 125 F HA 0.331 4.858 4.527 -0.000 0.000 0.314 125 F C 0.991 176.794 175.800 0.005 0.000 1.069 125 F CA -0.839 57.156 58.000 -0.009 0.000 0.931 125 F CB 1.545 40.543 39.000 -0.003 0.000 1.260 125 F HN 0.531 nan 8.300 nan 0.000 0.465 126 N N -0.262 118.551 118.700 0.189 0.000 2.461 126 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 126 N C -0.556 175.020 175.510 0.109 0.000 1.134 126 N CA 0.319 53.435 53.050 0.111 0.000 0.878 126 N CB 0.276 38.816 38.487 0.087 0.000 0.972 126 N HN 0.561 nan 8.380 nan 0.000 0.456 127 S N -1.712 114.075 115.700 0.145 0.000 2.611 127 S HA 0.259 4.729 4.470 -0.000 0.000 0.268 127 S C 0.308 174.961 174.600 0.088 0.000 1.156 127 S CA -0.854 57.404 58.200 0.096 0.000 0.817 127 S CB 0.763 64.007 63.200 0.072 0.000 1.122 127 S HN -0.083 nan 8.310 nan 0.000 0.466 128 L N 1.279 122.534 121.223 0.053 0.000 2.156 128 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 128 L C 2.614 179.490 176.870 0.009 0.000 1.095 128 L CA 1.470 56.328 54.840 0.031 0.000 0.770 128 L CB -0.648 41.424 42.059 0.023 0.000 0.914 128 L HN 0.879 nan 8.230 nan 0.000 0.439 129 N N -0.016 118.695 118.700 0.019 0.000 2.120 129 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 129 N C 1.705 177.212 175.510 -0.006 0.000 1.024 129 N CA 1.198 54.255 53.050 0.012 0.000 0.852 129 N CB 0.175 38.676 38.487 0.023 0.000 1.003 129 N HN 0.363 nan 8.380 nan 0.000 0.424 130 E N 0.396 120.596 120.200 -0.000 0.000 2.158 130 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 130 E C 2.005 178.398 176.600 -0.345 0.000 0.982 130 E CA 0.269 56.647 56.400 -0.037 0.000 0.823 130 E CB 0.056 29.829 29.700 0.122 0.000 0.766 130 E HN 0.384 nan 8.360 nan 0.000 0.468 131 L N 0.591 121.579 121.223 -0.391 0.000 2.017 131 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 131 L C 2.232 178.992 176.870 -0.183 0.000 1.073 131 L CA 1.016 55.480 54.840 -0.627 0.000 0.745 131 L CB -0.124 41.846 42.059 -0.149 0.000 0.894 131 L HN -0.005 nan 8.230 nan 0.000 0.432 132 V N 0.475 120.350 119.914 -0.066 0.000 2.233 132 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 132 V C 2.243 178.356 176.094 0.031 0.000 1.050 132 V CA 2.267 64.576 62.300 0.014 0.000 1.010 132 V CB -0.690 31.137 31.823 0.006 0.000 0.637 132 V HN 0.529 nan 8.190 nan 0.000 0.444 133 D N -1.263 119.135 120.400 -0.003 0.000 2.149 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 133 D C 1.893 178.206 176.300 0.023 0.000 0.990 133 D CA 1.636 55.644 54.000 0.014 0.000 0.839 133 D CB -0.329 40.482 40.800 0.017 0.000 0.948 133 D HN 0.644 nan 8.370 nan 0.000 0.460 134 Y N 0.874 121.063 120.300 -0.184 0.000 2.224 134 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 134 Y C 1.624 177.406 175.900 -0.197 0.000 1.146 134 Y CA 1.697 59.670 58.100 -0.211 0.000 1.182 134 Y CB -0.400 37.792 38.460 -0.445 0.000 0.983 134 Y HN 0.084 nan 8.280 nan 0.000 0.524 135 H N -0.281 118.783 119.070 -0.011 0.000 2.547 135 H HA 0.203 4.759 4.556 -0.000 0.000 0.274 135 H C 1.710 177.057 175.328 0.031 0.000 1.024 135 H CA 0.167 56.196 56.048 -0.032 0.000 1.155 135 H CB 0.067 29.852 29.762 0.038 0.000 1.344 135 H HN 0.283 nan 8.280 nan 0.000 0.598 136 R N -0.472 120.074 120.500 0.077 0.000 2.200 136 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 136 R C 1.162 177.509 176.300 0.079 0.000 1.033 136 R CA 1.270 57.426 56.100 0.094 0.000 1.000 136 R CB 0.459 30.780 30.300 0.034 0.000 0.906 136 R HN 0.263 nan 8.270 nan 0.000 0.462 137 S N -1.680 114.019 115.700 -0.000 0.000 2.780 137 S HA 0.183 4.653 4.470 -0.000 0.000 0.248 137 S C 0.036 174.643 174.600 0.012 0.000 1.036 137 S CA -0.539 57.598 58.200 -0.105 0.000 1.061 137 S CB 1.131 64.242 63.200 -0.148 0.000 1.037 137 S HN -0.131 nan 8.310 nan 0.000 0.584 138 T N 1.933 116.537 114.554 0.084 0.000 2.949 138 T HA 0.462 4.811 4.350 -0.000 0.000 0.300 138 T C -0.506 174.260 174.700 0.110 0.000 0.988 138 T CA -0.375 61.736 62.100 0.018 0.000 0.993 138 T CB 1.701 70.215 68.868 -0.589 0.000 0.984 138 T HN 0.215 nan 8.240 nan 0.000 0.442 139 S N 1.478 117.170 115.700 -0.014 0.000 2.558 139 S HA 0.063 4.533 4.470 -0.000 0.000 0.287 139 S C 1.729 176.350 174.600 0.036 0.000 1.321 139 S CA -0.231 57.764 58.200 -0.342 0.000 1.048 139 S CB 0.262 63.118 63.200 -0.573 0.000 0.844 139 S HN 0.666 nan 8.310 nan 0.000 0.512 140 V N 2.144 122.038 119.914 -0.034 0.000 3.406 140 V HA 0.291 4.410 4.120 -0.000 0.000 0.263 140 V C 0.792 176.845 176.094 -0.068 0.000 1.172 140 V CA 0.634 62.894 62.300 -0.066 0.000 1.140 140 V CB -0.354 31.337 31.823 -0.220 0.000 0.784 140 V HN 0.597 nan 8.190 nan 0.000 0.467 141 S N 0.435 116.077 115.700 -0.097 0.000 2.532 141 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 141 S C 1.111 175.671 174.600 -0.068 0.000 1.083 141 S CA -0.640 57.512 58.200 -0.081 0.000 1.025 141 S CB 1.894 65.035 63.200 -0.100 0.000 1.056 141 S HN 0.563 nan 8.310 nan 0.000 0.494 142 R N 2.898 123.373 120.500 -0.041 0.000 2.080 142 R HA 0.013 4.352 4.340 -0.000 0.000 0.222 142 R C 1.115 177.396 176.300 -0.031 0.000 1.107 142 R CA 1.547 57.631 56.100 -0.027 0.000 0.980 142 R CB -0.876 29.415 30.300 -0.015 0.000 0.879 142 R HN 0.715 nan 8.270 nan 0.000 0.439 143 N N 0.710 119.390 118.700 -0.034 0.000 2.402 143 N HA -0.072 4.668 4.740 -0.000 0.000 0.174 143 N C 0.091 175.578 175.510 -0.038 0.000 1.027 143 N CA 0.333 53.367 53.050 -0.027 0.000 0.891 143 N CB 0.067 38.542 38.487 -0.020 0.000 1.016 143 N HN 0.271 nan 8.380 nan 0.000 0.439 144 Q N -0.146 119.616 119.800 -0.062 0.000 2.257 144 Q HA 0.349 4.689 4.340 -0.000 0.000 0.262 144 Q C -0.887 175.025 176.000 -0.146 0.000 0.997 144 Q CA -0.651 55.106 55.803 -0.077 0.000 0.873 144 Q CB 1.822 30.517 28.738 -0.071 0.000 1.312 144 Q HN 0.179 nan 8.270 nan 0.000 0.450 145 Q N 1.852 121.565 119.800 -0.145 0.000 2.490 145 Q HA 0.319 4.658 4.340 -0.000 0.000 0.226 145 Q C -0.841 174.934 176.000 -0.376 0.000 1.132 145 Q CA 0.114 55.744 55.803 -0.288 0.000 0.928 145 Q CB 0.222 28.952 28.738 -0.014 0.000 1.299 145 Q HN 0.438 nan 8.270 nan 0.000 0.528 146 I N 3.098 123.326 120.570 -0.570 0.000 2.464 146 I HA 0.299 4.469 4.170 -0.000 0.000 0.277 146 I C -0.947 174.883 176.117 -0.478 0.000 1.040 146 I CA -0.588 60.492 61.300 -0.367 0.000 1.153 146 I CB 0.475 38.351 38.000 -0.207 0.000 1.274 146 I HN 0.330 nan 8.210 nan 0.000 0.469 147 F N 5.765 125.720 119.950 0.008 0.000 2.411 147 F HA 0.434 4.961 4.527 -0.000 0.000 0.352 147 F C 0.413 176.218 175.800 0.008 0.000 1.123 147 F CA -0.744 57.261 58.000 0.008 0.000 1.044 147 F CB 1.085 40.082 39.000 -0.006 0.000 1.135 147 F HN 0.175 nan 8.300 nan 0.000 0.461 148 L N 5.547 126.867 121.223 0.163 0.000 2.540 148 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 148 L C 0.294 177.220 176.870 0.093 0.000 1.212 148 L CA 0.222 55.120 54.840 0.096 0.000 0.893 148 L CB 0.087 42.194 42.059 0.080 0.000 1.138 148 L HN 0.720 nan 8.230 nan 0.000 0.491 149 R N 0.793 121.331 120.500 0.064 0.000 2.698 149 R HA 0.460 4.799 4.340 -0.000 0.000 0.275 149 R C -1.494 174.825 176.300 0.031 0.000 1.001 149 R CA -1.129 54.999 56.100 0.048 0.000 0.896 149 R CB 1.409 31.741 30.300 0.052 0.000 1.218 149 R HN 0.303 nan 8.270 nan 0.000 0.462 150 D N 2.163 122.577 120.400 0.023 0.000 2.472 150 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 150 D C 0.677 176.986 176.300 0.014 0.000 1.141 150 D CA 0.211 54.220 54.000 0.016 0.000 0.875 150 D CB 0.677 41.485 40.800 0.013 0.000 1.192 150 D HN 0.355 nan 8.370 nan 0.000 0.450 151 I N 1.336 121.912 120.570 0.011 0.000 2.993 151 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 151 I C 1.325 177.447 176.117 0.008 0.000 1.215 151 I CA 0.491 61.796 61.300 0.009 0.000 1.393 151 I CB 0.424 38.428 38.000 0.006 0.000 1.371 151 I HN 0.225 nan 8.210 nan 0.000 0.602 152 E N 0.000 120.204 120.200 0.007 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.404 56.400 0.006 0.000 0.976 152 E CB 0.000 29.704 29.700 0.007 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440