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 2pbc_1_D DATA FIRST_RESID 41 DATA SEQUENCE GSPIKSRKGD VLHMHYTGKL EDGTEFDSSL PQNQPFVFSL GTGQVIKGWD DATA SEQUENCE QGLLGMCEGE KRKLVIPSEL GYGERGAPPK IPGGATLVFE VELLKIERR 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 41 G C 0.000 174.896 174.900 -0.006 0.000 0.946 41 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 42 S N 0.026 115.721 115.700 -0.007 0.000 2.540 42 S HA 0.793 5.263 4.470 -0.000 0.000 0.275 42 S C -2.652 171.942 174.600 -0.009 0.000 1.123 42 S CA -0.815 57.380 58.200 -0.008 0.000 0.907 42 S CB 1.548 64.744 63.200 -0.007 0.000 1.081 42 S HN 0.686 nan 8.310 nan 0.000 0.476 43 P HA 0.307 nan 4.420 nan 0.000 0.269 43 P C 0.002 177.294 177.300 -0.013 0.000 1.215 43 P CA -0.463 62.629 63.100 -0.012 0.000 0.780 43 P CB 0.073 31.766 31.700 -0.011 0.000 0.898 44 I N -1.072 119.488 120.570 -0.016 0.000 2.886 44 I HA 0.483 4.652 4.170 -0.000 0.000 0.299 44 I C 0.190 176.297 176.117 -0.017 0.000 1.044 44 I CA -0.820 60.470 61.300 -0.017 0.000 1.310 44 I CB 0.804 38.793 38.000 -0.019 0.000 1.441 44 I HN 0.389 nan 8.210 nan 0.000 0.578 45 K N 2.447 122.837 120.400 -0.017 0.000 2.477 45 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 45 K C -0.838 175.750 176.600 -0.020 0.000 0.952 45 K CA -0.655 55.622 56.287 -0.017 0.000 0.826 45 K CB 1.806 34.298 32.500 -0.013 0.000 1.331 45 K HN 0.822 nan 8.250 nan 0.000 0.437 46 S N 2.009 117.695 115.700 -0.022 0.000 2.549 46 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 46 S C -0.038 174.550 174.600 -0.019 0.000 1.320 46 S CA -0.593 57.591 58.200 -0.028 0.000 1.058 46 S CB 0.178 63.359 63.200 -0.031 0.000 0.882 46 S HN 0.827 nan 8.310 nan 0.000 0.498 47 R N 1.108 121.595 120.500 -0.021 0.000 2.855 47 R HA 0.501 4.841 4.340 -0.000 0.000 0.266 47 R C -1.030 175.265 176.300 -0.009 0.000 1.034 47 R CA -1.235 54.859 56.100 -0.011 0.000 0.944 47 R CB 0.931 31.225 30.300 -0.010 0.000 1.219 47 R HN 0.596 nan 8.270 nan 0.000 0.474 48 K N 0.022 120.424 120.400 0.002 0.000 2.504 48 K HA -0.003 4.316 4.320 -0.000 0.000 0.278 48 K C 0.555 177.153 176.600 -0.003 0.000 1.025 48 K CA 2.162 58.454 56.287 0.009 0.000 1.093 48 K CB 0.033 32.541 32.500 0.013 0.000 0.873 48 K HN 0.887 nan 8.250 nan 0.000 0.483 49 G N 3.229 112.027 108.800 -0.004 0.000 2.213 49 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 49 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 49 G C -0.154 174.723 174.900 -0.039 0.000 0.991 49 G CA 0.030 45.121 45.100 -0.014 0.000 0.629 49 G HN 0.696 nan 8.290 nan 0.000 0.517 50 D N 0.437 120.805 120.400 -0.055 0.000 2.400 50 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 50 D C 0.690 176.904 176.300 -0.144 0.000 1.157 50 D CA 0.158 54.109 54.000 -0.081 0.000 0.889 50 D CB 1.611 42.363 40.800 -0.080 0.000 1.199 50 D HN 0.152 nan 8.370 nan 0.000 0.436 51 V N 3.394 123.229 119.914 -0.132 0.000 2.406 51 V HA 0.234 4.354 4.120 -0.000 0.000 0.272 51 V C 0.405 176.387 176.094 -0.187 0.000 1.043 51 V CA -0.467 61.719 62.300 -0.190 0.000 0.915 51 V CB 0.673 32.434 31.823 -0.102 0.000 0.988 51 V HN 0.247 nan 8.190 nan 0.000 0.466 52 L N 5.215 126.188 121.223 -0.416 0.000 2.334 52 L HA 0.583 4.922 4.340 -0.000 0.000 0.276 52 L C -0.174 176.605 176.870 -0.152 0.000 1.014 52 L CA -0.638 54.033 54.840 -0.283 0.000 0.815 52 L CB 1.522 43.290 42.059 -0.484 0.000 1.268 52 L HN 0.587 nan 8.230 nan 0.000 0.428 53 H N 4.002 123.025 119.070 -0.079 0.000 2.581 53 H HA 0.392 4.947 4.556 -0.001 0.000 0.308 53 H C -0.887 174.479 175.328 0.064 0.000 1.040 53 H CA -0.598 55.453 56.048 0.004 0.000 1.231 53 H CB 2.046 31.791 29.762 -0.029 0.000 1.396 53 H HN 0.380 nan 8.280 nan 0.000 0.467 54 M N 3.469 123.238 119.600 0.282 0.000 2.259 54 M HA 0.227 4.706 4.480 -0.000 0.000 0.304 54 M C -1.152 175.330 176.300 0.303 0.000 1.019 54 M CA -0.499 54.982 55.300 0.302 0.000 0.922 54 M CB 1.206 34.082 32.600 0.461 0.000 1.600 54 M HN 0.532 nan 8.290 nan 0.000 0.433 55 H N 3.765 123.018 119.070 0.304 0.000 2.505 55 H HA 0.565 5.121 4.556 0.000 0.000 0.351 55 H C -1.399 174.135 175.328 0.343 0.000 1.151 55 H CA 0.398 56.607 56.048 0.268 0.000 1.339 55 H CB 0.897 30.735 29.762 0.126 0.000 1.483 55 H HN 0.765 nan 8.280 nan 0.000 0.558 56 Y N -1.901 118.611 120.300 0.354 0.000 2.641 56 Y HA 0.468 5.018 4.550 -0.000 0.000 0.333 56 Y C -1.505 174.539 175.900 0.240 0.000 1.174 56 Y CA -0.944 57.346 58.100 0.316 0.000 1.057 56 Y CB 0.906 39.680 38.460 0.524 0.000 1.322 56 Y HN 0.391 nan 8.280 nan 0.000 0.457 57 T N 1.807 116.533 114.554 0.286 0.000 2.991 57 T HA 0.675 5.025 4.350 -0.000 0.000 0.303 57 T C -0.515 174.179 174.700 -0.010 0.000 1.015 57 T CA -0.408 61.710 62.100 0.030 0.000 1.007 57 T CB 1.441 70.272 68.868 -0.062 0.000 1.034 57 T HN 1.153 nan 8.240 nan 0.000 0.446 58 G N 2.483 111.016 108.800 -0.445 0.000 2.478 58 G HA2 0.701 4.661 3.960 -0.000 0.000 0.317 58 G HA3 0.701 4.661 3.960 -0.000 0.000 0.317 58 G C -1.000 173.071 174.900 -1.381 0.000 1.259 58 G CA -0.731 43.578 45.100 -1.319 0.000 0.933 58 G HN 0.550 nan 8.290 nan 0.000 0.478 59 K N 1.493 121.498 120.400 -0.659 0.000 2.328 59 K HA 0.516 4.835 4.320 -0.000 0.000 0.246 59 K C -0.672 176.008 176.600 0.133 0.000 0.955 59 K CA -0.925 55.240 56.287 -0.202 0.000 0.817 59 K CB 2.307 34.734 32.500 -0.122 0.000 1.208 59 K HN 0.176 nan 8.250 nan 0.000 0.432 60 L N 1.805 123.160 121.223 0.220 0.000 2.479 60 L HA 0.088 4.428 4.340 -0.000 0.000 0.248 60 L C 1.842 178.754 176.870 0.070 0.000 1.205 60 L CA 0.537 55.465 54.840 0.146 0.000 0.817 60 L CB 0.340 42.464 42.059 0.108 0.000 1.162 60 L HN 0.807 nan 8.230 nan 0.000 0.486 61 E N 0.003 120.235 120.200 0.053 0.000 2.268 61 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 61 E C 0.705 177.320 176.600 0.026 0.000 0.995 61 E CA 1.005 57.428 56.400 0.037 0.000 0.836 61 E CB 0.231 29.951 29.700 0.033 0.000 0.763 61 E HN 0.758 nan 8.360 nan 0.000 0.491 62 D N -1.288 119.127 120.400 0.025 0.000 2.349 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 62 D C 1.244 177.553 176.300 0.014 0.000 1.029 62 D CA 0.870 54.880 54.000 0.017 0.000 0.879 62 D CB 0.209 41.018 40.800 0.015 0.000 0.906 62 D HN 0.277 nan 8.370 nan 0.000 0.528 63 G N -0.664 108.145 108.800 0.016 0.000 2.176 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 63 G C 0.318 175.218 174.900 0.001 0.000 0.986 63 G CA 0.149 45.251 45.100 0.003 0.000 0.643 63 G HN 0.419 nan 8.290 nan 0.000 0.522 64 T N 1.410 115.977 114.554 0.021 0.000 2.769 64 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 64 T C 0.331 175.052 174.700 0.034 0.000 0.931 64 T CA 0.464 62.582 62.100 0.030 0.000 1.139 64 T CB 1.397 70.294 68.868 0.049 0.000 0.881 64 T HN 0.463 nan 8.240 nan 0.000 0.532 65 E N 2.875 123.064 120.200 -0.018 0.000 2.259 65 E HA 0.213 4.563 4.350 -0.000 0.000 0.281 65 E C 0.206 176.780 176.600 -0.042 0.000 1.037 65 E CA -0.528 55.807 56.400 -0.107 0.000 0.854 65 E CB 0.344 29.972 29.700 -0.121 0.000 1.051 65 E HN 0.733 nan 8.360 nan 0.000 0.409 66 F N 2.047 121.965 119.950 -0.054 0.000 2.694 66 F HA 0.474 5.001 4.527 -0.000 0.000 0.292 66 F C 0.098 175.891 175.800 -0.011 0.000 1.121 66 F CA -0.641 57.333 58.000 -0.043 0.000 1.352 66 F CB 0.684 39.646 39.000 -0.063 0.000 1.107 66 F HN 0.266 nan 8.300 nan 0.000 0.597 67 D N -0.357 119.871 120.400 -0.286 0.000 2.663 67 D HA 0.478 5.118 4.640 -0.000 0.000 0.233 67 D C -1.585 174.627 176.300 -0.147 0.000 1.240 67 D CA -0.195 53.777 54.000 -0.047 0.000 0.774 67 D CB 2.361 43.309 40.800 0.246 0.000 1.443 67 D HN 0.066 nan 8.370 nan 0.000 0.441 68 S N -0.242 115.358 115.700 -0.168 0.000 2.552 68 S HA 0.464 4.934 4.470 -0.000 0.000 0.272 68 S C -0.008 174.313 174.600 -0.466 0.000 1.150 68 S CA 0.116 58.056 58.200 -0.434 0.000 0.849 68 S CB 1.023 64.070 63.200 -0.255 0.000 1.113 68 S HN 0.483 nan 8.310 nan 0.000 0.458 69 S N 2.786 118.100 115.700 -0.644 0.000 2.556 69 S HA 0.264 4.734 4.470 -0.000 0.000 0.216 69 S C 1.432 176.034 174.600 0.002 0.000 0.970 69 S CA -0.197 57.891 58.200 -0.187 0.000 0.912 69 S CB -0.393 62.803 63.200 -0.007 0.000 0.790 69 S HN 0.617 nan 8.310 nan 0.000 0.504 70 L N 0.941 122.093 121.223 -0.119 0.000 2.127 70 L HA 0.149 4.489 4.340 -0.000 0.000 0.203 70 L C -0.607 176.209 176.870 -0.088 0.000 1.080 70 L CA 0.563 55.313 54.840 -0.151 0.000 0.768 70 L CB -1.591 40.361 42.059 -0.178 0.000 0.924 70 L HN 0.225 nan 8.230 nan 0.000 0.444 71 P HA -0.199 nan 4.420 nan 0.000 0.214 71 P C 1.105 178.399 177.300 -0.009 0.000 1.163 71 P CA 1.291 64.369 63.100 -0.037 0.000 0.889 71 P CB 0.014 31.694 31.700 -0.033 0.000 0.790 72 Q N -1.610 118.198 119.800 0.013 0.000 2.435 72 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 72 Q C 0.443 176.484 176.000 0.068 0.000 0.956 72 Q CA 0.470 56.298 55.803 0.041 0.000 0.917 72 Q CB -1.043 27.729 28.738 0.058 0.000 0.997 72 Q HN 0.138 nan 8.270 nan 0.000 0.497 73 N N 0.825 119.572 118.700 0.079 0.000 2.727 73 N HA -0.211 4.528 4.740 -0.000 0.000 0.251 73 N C -1.318 174.351 175.510 0.264 0.000 1.040 73 N CA 0.779 53.919 53.050 0.150 0.000 0.712 73 N CB -0.894 37.638 38.487 0.075 0.000 0.912 73 N HN 0.385 nan 8.380 nan 0.000 0.545 74 Q N 0.276 120.246 119.800 0.284 0.000 2.401 74 Q HA 0.579 4.919 4.340 -0.000 0.000 0.260 74 Q C -2.749 173.346 176.000 0.158 0.000 1.034 74 Q CA -1.860 54.062 55.803 0.198 0.000 0.737 74 Q CB 1.431 30.261 28.738 0.153 0.000 1.227 74 Q HN 0.157 nan 8.270 nan 0.000 0.488 75 P HA 0.054 nan 4.420 nan 0.000 0.269 75 P C -1.208 176.188 177.300 0.160 0.000 1.209 75 P CA -0.049 62.939 63.100 -0.187 0.000 0.776 75 P CB 0.324 31.907 31.700 -0.195 0.000 0.876 76 F N 3.347 123.416 119.950 0.197 0.000 2.411 76 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 76 F C -0.566 175.397 175.800 0.272 0.000 1.114 76 F CA -0.342 57.817 58.000 0.265 0.000 1.135 76 F CB 0.657 39.881 39.000 0.373 0.000 1.120 76 F HN -0.040 nan 8.300 nan 0.000 0.495 77 V N 7.949 127.652 119.914 -0.353 0.000 2.459 77 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 77 V C -0.645 175.317 176.094 -0.220 0.000 1.029 77 V CA -0.582 61.525 62.300 -0.322 0.000 0.874 77 V CB 1.089 32.581 31.823 -0.552 0.000 0.985 77 V HN 0.645 nan 8.190 nan 0.000 0.438 78 F N 1.396 121.210 119.950 -0.228 0.000 2.741 78 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 78 F C -0.570 175.213 175.800 -0.028 0.000 1.149 78 F CA -1.124 56.804 58.000 -0.120 0.000 0.930 78 F CB 1.251 40.270 39.000 0.031 0.000 1.312 78 F HN 0.180 nan 8.300 nan 0.000 0.450 79 S N 2.379 118.079 115.700 0.001 0.000 2.452 79 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 79 S C -0.602 174.030 174.600 0.054 0.000 1.171 79 S CA -0.501 57.655 58.200 -0.074 0.000 1.064 79 S CB 0.940 64.138 63.200 -0.004 0.000 0.967 79 S HN 0.734 nan 8.310 nan 0.000 0.484 80 L N 3.945 125.120 121.223 -0.081 0.000 2.416 80 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 80 L C 1.108 178.048 176.870 0.117 0.000 1.161 80 L CA 1.314 56.226 54.840 0.120 0.000 0.845 80 L CB -0.167 41.907 42.059 0.026 0.000 1.119 80 L HN 0.928 nan 8.230 nan 0.000 0.464 81 G N 2.098 110.994 108.800 0.160 0.000 2.160 81 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 81 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 81 G C 0.550 175.493 174.900 0.073 0.000 1.022 81 G CA 0.615 45.772 45.100 0.095 0.000 0.741 81 G HN 1.172 nan 8.290 nan 0.000 0.508 82 T N -3.272 111.337 114.554 0.092 0.000 3.085 82 T HA 0.493 4.843 4.350 -0.000 0.000 0.264 82 T C 2.048 176.780 174.700 0.054 0.000 1.019 82 T CA 1.291 63.429 62.100 0.063 0.000 0.910 82 T CB 0.710 69.616 68.868 0.062 0.000 1.059 82 T HN 2.104 nan 8.240 nan 0.000 0.542 83 G N 1.737 110.570 108.800 0.055 0.000 2.148 83 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.254 83 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.254 83 G C 0.624 175.536 174.900 0.020 0.000 0.981 83 G CA 0.625 45.739 45.100 0.023 0.000 0.670 83 G HN 0.651 nan 8.290 nan 0.000 0.528 84 Q N -0.328 119.509 119.800 0.061 0.000 2.187 84 Q HA 0.290 4.630 4.340 -0.000 0.000 0.199 84 Q C 1.539 177.540 176.000 0.002 0.000 0.957 84 Q CA 1.559 57.403 55.803 0.069 0.000 0.857 84 Q CB 0.073 28.903 28.738 0.152 0.000 0.929 84 Q HN 1.122 nan 8.270 nan 0.000 0.453 85 V N -1.138 118.737 119.914 -0.065 0.000 3.166 85 V HA 0.433 4.552 4.120 -0.000 0.000 0.317 85 V C 0.539 176.462 176.094 -0.285 0.000 1.136 85 V CA -1.329 60.787 62.300 -0.307 0.000 1.035 85 V CB 0.999 32.474 31.823 -0.579 0.000 1.110 85 V HN 0.275 nan 8.190 nan 0.000 0.450 86 I N -1.088 119.196 120.570 -0.477 0.000 2.892 86 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 86 I C 1.246 177.241 176.117 -0.204 0.000 1.205 86 I CA -0.192 60.862 61.300 -0.411 0.000 1.409 86 I CB 0.173 37.795 38.000 -0.630 0.000 1.367 86 I HN 0.703 nan 8.210 nan 0.000 0.597 87 K N 3.662 123.977 120.400 -0.142 0.000 2.147 87 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 87 K C 2.012 178.610 176.600 -0.004 0.000 1.049 87 K CA 1.533 57.790 56.287 -0.051 0.000 0.936 87 K CB -0.432 32.042 32.500 -0.045 0.000 0.722 87 K HN 0.972 nan 8.250 nan 0.000 0.446 88 G N 0.517 109.312 108.800 -0.008 0.000 2.422 88 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 88 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 88 G C 0.822 175.805 174.900 0.137 0.000 1.146 88 G CA 0.502 45.639 45.100 0.063 0.000 0.769 88 G HN 0.260 nan 8.290 nan 0.000 0.547 89 W N 1.133 122.306 121.300 -0.212 0.000 2.407 89 W HA 0.122 4.781 4.660 -0.001 0.000 0.305 89 W C 2.216 178.691 176.519 -0.074 0.000 1.196 89 W CA 0.860 58.078 57.345 -0.211 0.000 1.311 89 W CB -0.486 28.752 29.460 -0.370 0.000 1.135 89 W HN 0.132 nan 8.180 nan 0.000 0.514 90 D N -0.461 120.050 120.400 0.185 0.000 2.149 90 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 90 D C 2.062 178.415 176.300 0.089 0.000 0.990 90 D CA 1.945 56.033 54.000 0.147 0.000 0.839 90 D CB -0.539 40.321 40.800 0.099 0.000 0.948 90 D HN 0.463 nan 8.370 nan 0.000 0.460 91 Q N -0.824 119.013 119.800 0.062 0.000 2.354 91 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 91 Q C 1.803 177.816 176.000 0.022 0.000 0.933 91 Q CA 1.164 56.989 55.803 0.036 0.000 0.901 91 Q CB 0.025 28.779 28.738 0.028 0.000 1.007 91 Q HN 0.128 nan 8.270 nan 0.000 0.495 92 G N 0.716 109.524 108.800 0.013 0.000 2.986 92 G HA2 0.149 4.109 3.960 -0.000 0.000 0.213 92 G HA3 0.149 4.109 3.960 -0.000 0.000 0.213 92 G C 0.976 175.837 174.900 -0.066 0.000 1.156 92 G CA -0.165 44.920 45.100 -0.025 0.000 0.763 92 G HN 0.251 nan 8.290 nan 0.000 0.547 93 L N 0.878 122.068 121.223 -0.055 0.000 2.818 93 L HA 0.418 4.758 4.340 -0.000 0.000 0.243 93 L C 0.119 176.975 176.870 -0.024 0.000 1.185 93 L CA -0.235 54.561 54.840 -0.073 0.000 0.988 93 L CB 0.251 42.268 42.059 -0.070 0.000 1.292 93 L HN 0.030 nan 8.230 nan 0.000 0.519 94 L N 0.379 121.596 121.223 -0.011 0.000 2.397 94 L HA 0.364 4.703 4.340 -0.000 0.000 0.271 94 L C 1.318 178.181 176.870 -0.012 0.000 1.148 94 L CA 0.301 55.138 54.840 -0.005 0.000 0.825 94 L CB 0.721 42.781 42.059 0.002 0.000 1.117 94 L HN 0.317 nan 8.230 nan 0.000 0.456 95 G N 2.776 111.569 108.800 -0.012 0.000 2.147 95 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 95 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 95 G C -0.032 174.859 174.900 -0.014 0.000 1.005 95 G CA -0.232 44.861 45.100 -0.012 0.000 0.713 95 G HN 0.468 nan 8.290 nan 0.000 0.515 96 M N -0.134 119.455 119.600 -0.019 0.000 2.233 96 M HA 0.467 4.946 4.480 -0.000 0.000 0.355 96 M C 0.713 177.004 176.300 -0.016 0.000 1.191 96 M CA -0.564 54.725 55.300 -0.019 0.000 1.101 96 M CB 1.362 33.947 32.600 -0.025 0.000 1.592 96 M HN 0.182 nan 8.290 nan 0.000 0.461 97 C N 1.537 120.830 119.300 -0.012 0.000 2.382 97 C HA 0.237 4.697 4.460 -0.000 0.000 0.363 97 C C 0.558 175.544 174.990 -0.007 0.000 1.213 97 C CA -0.801 58.210 59.018 -0.011 0.000 2.363 97 C CB 0.539 28.274 27.740 -0.009 0.000 2.397 97 C HN 0.745 nan 8.230 nan 0.000 0.573 98 E N 0.533 120.728 120.200 -0.009 0.000 2.529 98 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 98 E C 1.128 177.731 176.600 0.004 0.000 0.966 98 E CA 1.226 57.623 56.400 -0.005 0.000 0.937 98 E CB 0.106 29.797 29.700 -0.015 0.000 0.923 98 E HN 1.082 nan 8.360 nan 0.000 0.468 99 G N 3.060 111.871 108.800 0.017 0.000 2.199 99 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 99 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 99 G C 0.244 175.157 174.900 0.021 0.000 0.982 99 G CA 0.356 45.470 45.100 0.024 0.000 0.632 99 G HN 0.600 nan 8.290 nan 0.000 0.529 100 E N 0.843 121.051 120.200 0.013 0.000 2.360 100 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 100 E C 0.139 176.745 176.600 0.010 0.000 1.022 100 E CA -0.291 56.114 56.400 0.007 0.000 0.887 100 E CB 0.342 30.041 29.700 -0.002 0.000 0.990 100 E HN 0.136 nan 8.360 nan 0.000 0.426 101 K N 2.653 123.058 120.400 0.008 0.000 2.098 101 K HA 0.488 4.808 4.320 -0.000 0.000 0.258 101 K C -0.498 176.100 176.600 -0.004 0.000 0.973 101 K CA -0.454 55.838 56.287 0.009 0.000 0.898 101 K CB 1.451 33.960 32.500 0.015 0.000 1.057 101 K HN 0.396 nan 8.250 nan 0.000 0.447 102 R N 0.362 120.856 120.500 -0.010 0.000 2.604 102 R HA 0.262 4.602 4.340 -0.000 0.000 0.270 102 R C -1.474 174.825 176.300 -0.002 0.000 1.052 102 R CA -0.724 55.366 56.100 -0.018 0.000 0.902 102 R CB 1.480 31.750 30.300 -0.050 0.000 1.233 102 R HN 0.579 nan 8.270 nan 0.000 0.455 103 K N 4.695 125.104 120.400 0.015 0.000 2.185 103 K HA 0.473 4.793 4.320 -0.000 0.000 0.269 103 K C -1.323 175.309 176.600 0.053 0.000 0.987 103 K CA -0.469 55.847 56.287 0.048 0.000 0.865 103 K CB 0.916 33.444 32.500 0.047 0.000 1.090 103 K HN 0.451 nan 8.250 nan 0.000 0.450 104 L N 4.419 125.705 121.223 0.106 0.000 2.406 104 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 104 L C -0.813 176.178 176.870 0.200 0.000 0.980 104 L CA -1.272 53.642 54.840 0.122 0.000 0.831 104 L CB 2.044 44.156 42.059 0.088 0.000 1.253 104 L HN 0.346 nan 8.230 nan 0.000 0.406 105 V N 4.844 124.845 119.914 0.144 0.000 2.432 105 V HA 0.385 4.504 4.120 -0.000 0.000 0.275 105 V C 0.172 176.358 176.094 0.152 0.000 1.043 105 V CA -0.057 62.331 62.300 0.147 0.000 0.925 105 V CB 1.647 33.526 31.823 0.093 0.000 0.985 105 V HN 0.513 nan 8.190 nan 0.000 0.466 106 I N 7.093 127.777 120.570 0.190 0.000 2.563 106 I HA 0.322 4.492 4.170 -0.000 0.000 0.276 106 I C -2.492 173.693 176.117 0.114 0.000 1.074 106 I CA -1.784 59.616 61.300 0.167 0.000 1.124 106 I CB 1.836 39.991 38.000 0.259 0.000 1.225 106 I HN 0.440 nan 8.210 nan 0.000 0.482 107 P HA 0.013 nan 4.420 nan 0.000 0.270 107 P C 0.917 178.234 177.300 0.028 0.000 1.227 107 P CA 0.038 63.166 63.100 0.046 0.000 0.788 107 P CB 0.620 32.341 31.700 0.034 0.000 0.926 108 S N -0.412 115.299 115.700 0.018 0.000 2.481 108 S HA -0.130 4.339 4.470 -0.000 0.000 0.231 108 S C 1.388 175.979 174.600 -0.015 0.000 0.996 108 S CA 0.851 59.054 58.200 0.004 0.000 0.942 108 S CB -0.855 62.352 63.200 0.011 0.000 0.768 108 S HN 0.330 nan 8.310 nan 0.000 0.520 109 E N 1.456 121.652 120.200 -0.007 0.000 2.209 109 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 109 E C 1.324 177.907 176.600 -0.029 0.000 0.993 109 E CA 1.031 57.424 56.400 -0.013 0.000 0.819 109 E CB -0.306 29.392 29.700 -0.003 0.000 0.745 109 E HN 0.581 nan 8.360 nan 0.000 0.477 110 L N -1.514 119.690 121.223 -0.032 0.000 2.959 110 L HA 0.361 4.700 4.340 -0.000 0.000 0.259 110 L C 1.137 177.939 176.870 -0.114 0.000 1.185 110 L CA -0.215 54.595 54.840 -0.050 0.000 0.998 110 L CB 0.765 42.817 42.059 -0.012 0.000 1.337 110 L HN 0.112 nan 8.230 nan 0.000 0.555 111 G N -1.116 107.593 108.800 -0.152 0.000 3.110 111 G HA2 0.041 4.001 3.960 -0.000 0.000 0.207 111 G HA3 0.041 4.001 3.960 -0.000 0.000 0.207 111 G C 0.040 174.619 174.900 -0.535 0.000 1.841 111 G CA 0.078 44.982 45.100 -0.327 0.000 0.751 111 G HN -0.009 nan 8.290 nan 0.000 0.771 112 Y N 1.641 121.899 120.300 -0.070 0.000 2.457 112 Y HA 0.394 4.943 4.550 -0.001 0.000 0.263 112 Y C 1.837 177.696 175.900 -0.068 0.000 1.164 112 Y CA -0.087 57.959 58.100 -0.090 0.000 1.274 112 Y CB 0.058 38.438 38.460 -0.134 0.000 1.097 112 Y HN 0.796 nan 8.280 nan 0.000 0.523 113 G N 0.635 109.453 108.800 0.030 0.000 2.569 113 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.259 113 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.259 113 G C 0.919 175.831 174.900 0.020 0.000 1.263 113 G CA 0.279 45.388 45.100 0.015 0.000 0.928 113 G HN 0.233 nan 8.290 nan 0.000 0.572 114 E N 0.092 120.297 120.200 0.010 0.000 2.204 114 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 114 E C 2.442 179.042 176.600 0.000 0.000 0.989 114 E CA 1.180 57.581 56.400 0.003 0.000 0.824 114 E CB -0.110 29.590 29.700 -0.001 0.000 0.756 114 E HN 0.574 nan 8.360 nan 0.000 0.477 115 R N 0.823 121.327 120.500 0.007 0.000 2.092 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 115 R C 1.052 177.340 176.300 -0.020 0.000 1.119 115 R CA 1.181 57.278 56.100 -0.004 0.000 0.970 115 R CB -0.148 30.155 30.300 0.006 0.000 0.864 115 R HN 0.171 nan 8.270 nan 0.000 0.440 116 G N -0.760 108.041 108.800 0.002 0.000 2.645 116 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.246 116 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.246 116 G C -0.493 174.307 174.900 -0.168 0.000 1.322 116 G CA -0.164 44.906 45.100 -0.049 0.000 0.898 116 G HN 0.724 nan 8.290 nan 0.000 0.573 117 A N 0.674 123.308 122.820 -0.310 0.000 3.127 117 A HA 0.744 5.063 4.320 -0.000 0.000 0.319 117 A C -2.032 175.382 177.584 -0.284 0.000 1.104 117 A CA -0.210 51.572 52.037 -0.425 0.000 0.802 117 A CB 1.312 19.773 19.000 -0.898 0.000 1.193 117 A HN 0.777 nan 8.150 nan 0.000 0.479 118 P HA 0.215 nan 4.420 nan 0.000 0.269 118 P C -1.865 175.371 177.300 -0.106 0.000 1.209 118 P CA -0.597 62.429 63.100 -0.122 0.000 0.776 118 P CB 0.753 32.401 31.700 -0.086 0.000 0.876 119 P HA 0.164 nan 4.420 nan 0.000 0.251 119 P C 0.963 178.219 177.300 -0.073 0.000 1.223 119 P CA 0.767 63.828 63.100 -0.066 0.000 0.796 119 P CB 0.460 32.135 31.700 -0.042 0.000 1.068 120 K N -0.384 119.961 120.400 -0.092 0.000 2.186 120 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 120 K C 0.478 176.995 176.600 -0.139 0.000 1.052 120 K CA 0.642 56.882 56.287 -0.079 0.000 0.965 120 K CB 0.180 32.662 32.500 -0.031 0.000 0.746 120 K HN 0.085 nan 8.250 nan 0.000 0.457 121 I N 2.509 122.940 120.570 -0.231 0.000 2.405 121 I HA 0.277 4.447 4.170 -0.000 0.000 0.280 121 I C -2.626 173.381 176.117 -0.184 0.000 1.027 121 I CA -3.648 57.474 61.300 -0.296 0.000 1.161 121 I CB 0.503 38.179 38.000 -0.539 0.000 1.300 121 I HN -0.229 nan 8.210 nan 0.000 0.463 122 P HA 0.108 nan 4.420 nan 0.000 0.270 122 P C 0.567 177.833 177.300 -0.056 0.000 1.223 122 P CA -0.075 62.982 63.100 -0.072 0.000 0.785 122 P CB 0.694 32.365 31.700 -0.048 0.000 0.923 123 G N 0.506 109.283 108.800 -0.038 0.000 2.441 123 G HA2 0.353 4.313 3.960 -0.000 0.000 0.243 123 G HA3 0.353 4.313 3.960 -0.000 0.000 0.243 123 G C 0.968 175.861 174.900 -0.012 0.000 1.281 123 G CA 0.204 45.292 45.100 -0.020 0.000 0.854 123 G HN 0.863 nan 8.290 nan 0.000 0.560 124 G N 0.158 108.958 108.800 -0.001 0.000 2.179 124 G HA2 0.121 4.080 3.960 -0.000 0.000 0.260 124 G HA3 0.121 4.080 3.960 -0.000 0.000 0.260 124 G C 0.708 175.610 174.900 0.003 0.000 0.977 124 G CA 0.595 45.696 45.100 0.001 0.000 0.641 124 G HN 1.945 nan 8.290 nan 0.000 0.533 125 A N 0.416 123.235 122.820 -0.002 0.000 2.401 125 A HA 0.657 4.977 4.320 -0.000 0.000 0.259 125 A C 0.755 178.351 177.584 0.020 0.000 1.103 125 A CA 1.042 53.078 52.037 -0.001 0.000 0.789 125 A CB 0.373 19.355 19.000 -0.031 0.000 1.035 125 A HN 0.715 nan 8.150 nan 0.000 0.491 126 T N 3.186 117.759 114.554 0.032 0.000 2.869 126 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 126 T C 0.037 174.785 174.700 0.080 0.000 0.987 126 T CA 0.145 62.278 62.100 0.056 0.000 1.109 126 T CB 0.134 69.033 68.868 0.053 0.000 0.932 126 T HN 0.424 nan 8.240 nan 0.000 0.518 127 L N 2.533 123.834 121.223 0.129 0.000 2.331 127 L HA 0.757 5.097 4.340 -0.000 0.000 0.275 127 L C -0.571 176.396 176.870 0.160 0.000 1.022 127 L CA -1.235 53.709 54.840 0.173 0.000 0.812 127 L CB 1.596 43.828 42.059 0.289 0.000 1.257 127 L HN 0.279 nan 8.230 nan 0.000 0.435 128 V N 2.218 122.160 119.914 0.047 0.000 2.444 128 V HA 0.465 4.584 4.120 -0.000 0.000 0.294 128 V C -0.737 175.337 176.094 -0.033 0.000 1.022 128 V CA -0.334 62.012 62.300 0.076 0.000 0.850 128 V CB 1.625 33.473 31.823 0.042 0.000 0.992 128 V HN 0.407 nan 8.190 nan 0.000 0.426 129 F N 2.345 122.392 119.950 0.162 0.000 2.495 129 F HA 0.582 5.109 4.527 0.000 0.000 0.327 129 F C 0.523 176.380 175.800 0.094 0.000 1.103 129 F CA -0.632 57.472 58.000 0.174 0.000 0.949 129 F CB 1.882 41.075 39.000 0.321 0.000 1.142 129 F HN 0.336 nan 8.300 nan 0.000 0.457 130 E N 2.837 123.198 120.200 0.269 0.000 2.166 130 E HA 0.517 4.866 4.350 -0.000 0.000 0.275 130 E C -0.870 175.841 176.600 0.186 0.000 0.941 130 E CA -0.435 56.062 56.400 0.161 0.000 0.784 130 E CB 2.199 31.952 29.700 0.089 0.000 1.115 130 E HN 0.457 nan 8.360 nan 0.000 0.399 131 V N -0.306 119.662 119.914 0.092 0.000 3.040 131 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 131 V C -0.505 175.621 176.094 0.053 0.000 1.115 131 V CA -0.885 61.453 62.300 0.062 0.000 0.998 131 V CB 2.377 34.100 31.823 -0.167 0.000 1.042 131 V HN 0.657 nan 8.190 nan 0.000 0.433 132 E N 2.132 122.393 120.200 0.103 0.000 2.263 132 E HA 0.508 4.857 4.350 -0.000 0.000 0.268 132 E C -1.956 174.712 176.600 0.113 0.000 0.884 132 E CA -0.918 55.541 56.400 0.099 0.000 0.766 132 E CB 2.241 32.019 29.700 0.131 0.000 1.196 132 E HN 0.888 nan 8.360 nan 0.000 0.416 133 L N 6.234 127.495 121.223 0.064 0.000 2.281 133 L HA 0.211 4.550 4.340 -0.000 0.000 0.285 133 L C -0.107 176.803 176.870 0.067 0.000 1.074 133 L CA 0.165 55.042 54.840 0.062 0.000 0.817 133 L CB 0.692 42.764 42.059 0.022 0.000 1.168 133 L HN 0.828 nan 8.230 nan 0.000 0.434 134 L N 3.410 124.682 121.223 0.081 0.000 2.168 134 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 134 L C 0.676 177.546 176.870 0.001 0.000 1.078 134 L CA 0.563 55.440 54.840 0.061 0.000 0.780 134 L CB -0.081 42.022 42.059 0.073 0.000 0.939 134 L HN 0.692 nan 8.230 nan 0.000 0.451 135 K N -0.099 120.293 120.400 -0.014 0.000 2.557 135 K HA 0.421 4.741 4.320 -0.000 0.000 0.261 135 K C -1.668 174.904 176.600 -0.047 0.000 0.932 135 K CA -0.532 55.692 56.287 -0.105 0.000 0.829 135 K CB 2.319 34.609 32.500 -0.351 0.000 1.358 135 K HN -0.106 nan 8.250 nan 0.000 0.430 136 I N 2.944 123.481 120.570 -0.055 0.000 2.362 136 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 136 I C 0.159 176.252 176.117 -0.040 0.000 0.994 136 I CA -0.706 60.575 61.300 -0.032 0.000 1.158 136 I CB 1.702 39.680 38.000 -0.037 0.000 1.315 136 I HN 0.642 nan 8.210 nan 0.000 0.451 137 E N 6.901 127.097 120.200 -0.005 0.000 2.452 137 E HA 0.042 4.392 4.350 -0.000 0.000 0.261 137 E C -0.154 176.431 176.600 -0.024 0.000 0.987 137 E CA -0.366 56.029 56.400 -0.009 0.000 0.926 137 E CB 0.707 30.426 29.700 0.031 0.000 0.934 137 E HN 0.426 nan 8.360 nan 0.000 0.452 138 R N 2.771 123.254 120.500 -0.028 0.000 2.640 138 R HA 0.033 4.372 4.340 -0.000 0.000 0.270 138 R C 0.605 176.894 176.300 -0.019 0.000 1.024 138 R CA 0.523 56.609 56.100 -0.025 0.000 1.085 138 R CB 0.545 30.831 30.300 -0.024 0.000 0.963 138 R HN 0.553 nan 8.270 nan 0.000 0.426 139 R N 0.000 120.489 120.500 -0.019 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 139 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535