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 3e1d_1_O DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 A N 1.608 124.444 122.820 0.026 0.000 2.248 2 A HA 0.244 4.564 4.320 0.000 0.000 0.210 2 A C 1.524 179.135 177.584 0.045 0.000 1.174 2 A CA 1.712 53.767 52.037 0.031 0.000 0.750 2 A CB -0.943 18.080 19.000 0.038 0.000 0.780 2 A HN 1.427 nan 8.150 nan 0.000 0.478 3 K N -2.021 118.410 120.400 0.053 0.000 3.456 3 K HA -0.241 4.079 4.320 0.000 0.000 0.313 3 K C -0.153 176.540 176.600 0.156 0.000 1.252 3 K CA 1.975 58.312 56.287 0.085 0.000 0.991 3 K CB -2.315 30.212 32.500 0.045 0.000 1.259 3 K HN 0.480 nan 8.250 nan 0.000 0.420 4 I N 1.883 122.541 120.570 0.146 0.000 2.321 4 I HA 0.220 4.390 4.170 0.000 0.000 0.291 4 I C 0.371 176.534 176.117 0.076 0.000 0.998 4 I CA -0.883 60.506 61.300 0.148 0.000 1.227 4 I CB 1.327 39.426 38.000 0.166 0.000 1.368 4 I HN 0.132 nan 8.210 nan 0.000 0.466 5 R N 7.344 127.872 120.500 0.047 0.000 2.265 5 R HA 0.247 4.587 4.340 0.000 0.000 0.328 5 R C -0.015 176.287 176.300 0.003 0.000 0.969 5 R CA -0.777 55.339 56.100 0.026 0.000 0.832 5 R CB 0.936 31.253 30.300 0.028 0.000 1.139 5 R HN 0.661 nan 8.270 nan 0.000 0.457 6 R N 4.561 125.066 120.500 0.008 0.000 2.842 6 R HA -0.075 4.265 4.340 0.000 0.000 0.260 6 R C -0.854 175.442 176.300 -0.008 0.000 1.495 6 R CA 0.876 56.977 56.100 0.003 0.000 1.024 6 R CB -0.034 30.271 30.300 0.008 0.000 1.147 6 R HN 0.587 nan 8.270 nan 0.000 0.553 7 D N 1.822 122.211 120.400 -0.018 0.000 2.619 7 D HA -0.002 4.638 4.640 0.000 0.000 0.300 7 D C -0.978 175.301 176.300 -0.035 0.000 1.502 7 D CA -0.094 53.889 54.000 -0.028 0.000 0.865 7 D CB 0.638 41.414 40.800 -0.039 0.000 1.343 7 D HN 0.636 nan 8.370 nan 0.000 0.447 8 D N 0.427 120.811 120.400 -0.027 0.000 2.350 8 D HA 0.294 4.934 4.640 0.000 0.000 0.238 8 D C -0.234 176.065 176.300 -0.003 0.000 0.989 8 D CA -0.443 53.538 54.000 -0.032 0.000 0.921 8 D CB 2.102 42.883 40.800 -0.033 0.000 1.297 8 D HN -0.163 nan 8.370 nan 0.000 0.490 9 E N 0.063 120.273 120.200 0.015 0.000 2.216 9 E HA 0.499 4.849 4.350 0.000 0.000 0.279 9 E C -0.641 176.009 176.600 0.083 0.000 0.997 9 E CA -0.804 55.624 56.400 0.046 0.000 0.817 9 E CB 1.380 31.125 29.700 0.075 0.000 1.096 9 E HN 0.443 nan 8.360 nan 0.000 0.393 10 V N 1.948 121.889 119.914 0.045 0.000 3.206 10 V HA 0.725 4.845 4.120 0.000 0.000 0.305 10 V C -0.582 175.494 176.094 -0.030 0.000 1.257 10 V CA -0.918 61.409 62.300 0.046 0.000 1.057 10 V CB 1.407 33.255 31.823 0.042 0.000 1.075 10 V HN 0.776 nan 8.190 nan 0.000 0.443 11 I N -0.880 119.677 120.570 -0.021 0.000 3.174 11 I HA 0.895 5.065 4.170 0.000 0.000 0.313 11 I C -0.959 175.144 176.117 -0.024 0.000 1.155 11 I CA -1.311 59.951 61.300 -0.063 0.000 0.977 11 I CB 2.301 40.228 38.000 -0.122 0.000 1.248 11 I HN 0.493 nan 8.210 nan 0.000 0.453 12 V N 3.001 122.897 119.914 -0.030 0.000 2.546 12 V HA 0.284 4.404 4.120 0.000 0.000 0.284 12 V C 0.285 176.375 176.094 -0.008 0.000 1.050 12 V CA -0.073 62.220 62.300 -0.012 0.000 0.981 12 V CB 1.260 33.076 31.823 -0.011 0.000 0.990 12 V HN 0.753 nan 8.190 nan 0.000 0.474 13 L N 3.384 124.611 121.223 0.006 0.000 3.316 13 L HA 0.224 4.564 4.340 0.000 0.000 0.300 13 L C 1.704 178.582 176.870 0.013 0.000 1.128 13 L CA 0.993 55.841 54.840 0.012 0.000 1.111 13 L CB 0.721 42.795 42.059 0.026 0.000 1.687 13 L HN 0.697 nan 8.230 nan 0.000 0.594 14 T N 0.969 115.531 114.554 0.013 0.000 3.406 14 T HA 0.662 5.012 4.350 0.000 0.000 0.244 14 T C 0.373 175.078 174.700 0.008 0.000 0.949 14 T CA 0.460 62.567 62.100 0.012 0.000 0.926 14 T CB -0.561 68.316 68.868 0.014 0.000 1.089 14 T HN 0.454 nan 8.240 nan 0.000 0.604 15 G N 0.362 109.166 108.800 0.006 0.000 2.466 15 G HA2 0.327 4.287 3.960 0.000 0.000 0.291 15 G HA3 0.327 4.287 3.960 0.000 0.000 0.291 15 G C 0.046 174.947 174.900 0.002 0.000 1.460 15 G CA -0.871 44.231 45.100 0.004 0.000 0.791 15 G HN 0.012 nan 8.290 nan 0.000 0.505 16 K N -0.552 119.849 120.400 0.001 0.000 2.442 16 K HA -0.088 4.232 4.320 0.000 0.000 0.200 16 K C 0.842 177.440 176.600 -0.004 0.000 1.045 16 K CA 1.596 57.883 56.287 -0.001 0.000 0.937 16 K CB 0.067 32.566 32.500 -0.000 0.000 0.757 16 K HN 0.391 nan 8.250 nan 0.000 0.474 17 D N 1.080 121.477 120.400 -0.006 0.000 2.336 17 D HA -0.030 4.610 4.640 0.000 0.000 0.229 17 D C -0.468 175.823 176.300 -0.015 0.000 1.061 17 D CA 0.266 54.260 54.000 -0.011 0.000 0.875 17 D CB 0.167 40.960 40.800 -0.012 0.000 0.904 17 D HN 0.108 nan 8.370 nan 0.000 0.525 18 K N 0.286 120.680 120.400 -0.011 0.000 2.302 18 K HA -0.118 4.202 4.320 0.000 0.000 0.243 18 K C 1.219 177.807 176.600 -0.019 0.000 1.286 18 K CA 0.784 57.064 56.287 -0.010 0.000 1.265 18 K CB -0.394 32.105 32.500 -0.003 0.000 0.722 18 K HN 0.302 nan 8.250 nan 0.000 0.532 19 G N 2.570 111.350 108.800 -0.033 0.000 2.612 19 G HA2 -0.249 3.711 3.960 0.000 0.000 0.200 19 G HA3 -0.249 3.711 3.960 0.000 0.000 0.200 19 G C -0.447 174.398 174.900 -0.092 0.000 1.053 19 G CA -0.484 44.581 45.100 -0.058 0.000 0.707 19 G HN 0.463 nan 8.290 nan 0.000 0.497 20 K N 1.766 122.124 120.400 -0.070 0.000 2.405 20 K HA 0.138 4.458 4.320 0.000 0.000 0.273 20 K C 0.444 176.986 176.600 -0.096 0.000 1.116 20 K CA 0.301 56.544 56.287 -0.073 0.000 1.155 20 K CB 0.407 32.879 32.500 -0.045 0.000 0.858 20 K HN 0.420 nan 8.250 nan 0.000 0.477 21 R N 2.031 122.456 120.500 -0.126 0.000 2.338 21 R HA 0.428 4.768 4.340 0.000 0.000 0.317 21 R C -0.496 175.740 176.300 -0.108 0.000 0.968 21 R CA -0.333 55.665 56.100 -0.169 0.000 0.849 21 R CB 1.221 31.352 30.300 -0.281 0.000 1.128 21 R HN 0.782 nan 8.270 nan 0.000 0.448 22 G N 2.901 111.651 108.800 -0.083 0.000 2.576 22 G HA2 0.273 4.233 3.960 0.000 0.000 0.290 22 G HA3 0.273 4.233 3.960 0.000 0.000 0.290 22 G C -1.831 173.053 174.900 -0.028 0.000 1.442 22 G CA -0.885 44.186 45.100 -0.049 0.000 0.792 22 G HN 0.576 nan 8.290 nan 0.000 0.491 23 K N -1.301 119.088 120.400 -0.018 0.000 2.352 23 K HA 0.712 5.032 4.320 0.000 0.000 0.240 23 K C 1.163 177.758 176.600 -0.008 0.000 1.017 23 K CA -0.152 56.130 56.287 -0.009 0.000 0.851 23 K CB 2.336 34.831 32.500 -0.009 0.000 1.261 23 K HN 1.821 nan 8.250 nan 0.000 0.451 24 V N -3.352 116.559 119.914 -0.006 0.000 0.509 24 V HA -0.498 3.622 4.120 0.000 0.000 0.078 24 V C -0.076 176.018 176.094 0.000 0.000 2.683 24 V CA 2.426 64.723 62.300 -0.005 0.000 3.741 24 V CB -2.792 29.027 31.823 -0.007 0.000 1.112 24 V HN 1.218 nan 8.190 nan 0.000 1.111 25 K N -0.472 119.928 120.400 -0.000 0.000 1.462 25 K HA -0.151 4.169 4.320 0.000 0.000 0.669 25 K C -0.103 176.498 176.600 0.001 0.000 1.902 25 K CA 1.442 57.729 56.287 0.001 0.000 1.050 25 K CB -1.326 31.177 32.500 0.005 0.000 1.861 25 K HN 0.920 nan 8.250 nan 0.000 0.563 26 N N 0.202 118.903 118.700 0.002 0.000 2.479 26 N HA 0.463 5.203 4.740 0.000 0.000 0.261 26 N C -1.841 173.671 175.510 0.003 0.000 0.979 26 N CA -0.475 52.576 53.050 0.002 0.000 0.930 26 N CB 1.427 39.914 38.487 -0.000 0.000 1.172 26 N HN 0.338 nan 8.380 nan 0.000 0.499 27 V N 4.243 124.160 119.914 0.004 0.000 2.407 27 V HA 0.546 4.666 4.120 0.000 0.000 0.291 27 V C -0.285 175.813 176.094 0.006 0.000 1.018 27 V CA -0.711 61.593 62.300 0.007 0.000 0.842 27 V CB 1.268 33.097 31.823 0.010 0.000 0.996 27 V HN 0.527 nan 8.190 nan 0.000 0.426 28 L N 4.146 125.372 121.223 0.005 0.000 2.322 28 L HA 0.723 5.063 4.340 0.000 0.000 0.252 28 L C 0.489 177.362 176.870 0.005 0.000 1.055 28 L CA -0.246 54.597 54.840 0.004 0.000 0.849 28 L CB 2.480 44.540 42.059 0.001 0.000 1.446 28 L HN 0.727 nan 8.230 nan 0.000 0.416 29 S N 1.126 116.829 115.700 0.004 0.000 2.737 29 S HA 0.155 4.625 4.470 0.000 0.000 0.315 29 S C 0.581 175.184 174.600 0.004 0.000 1.236 29 S CA 0.585 58.788 58.200 0.004 0.000 1.093 29 S CB -0.569 62.633 63.200 0.004 0.000 0.832 29 S HN 1.084 nan 8.310 nan 0.000 0.507 30 S N 1.293 116.996 115.700 0.005 0.000 3.228 30 S HA -0.128 4.342 4.470 0.000 0.000 0.282 30 S C 0.859 175.460 174.600 0.003 0.000 1.286 30 S CA 0.645 58.847 58.200 0.004 0.000 1.066 30 S CB -2.079 61.122 63.200 0.003 0.000 1.277 30 S HN 1.662 nan 8.310 nan 0.000 0.661 31 G N 0.833 109.636 108.800 0.004 0.000 2.287 31 G HA2 0.191 4.151 3.960 0.000 0.000 0.235 31 G HA3 0.191 4.151 3.960 0.000 0.000 0.235 31 G C 0.463 175.365 174.900 0.004 0.000 1.258 31 G CA -0.074 45.028 45.100 0.003 0.000 0.884 31 G HN 0.526 nan 8.290 nan 0.000 0.518 32 K N 0.572 120.974 120.400 0.003 0.000 2.551 32 K HA 0.151 4.471 4.320 0.000 0.000 0.192 32 K C 0.713 177.317 176.600 0.006 0.000 1.027 32 K CA -0.051 56.239 56.287 0.004 0.000 1.059 32 K CB 0.105 32.607 32.500 0.002 0.000 0.831 32 K HN 0.376 nan 8.250 nan 0.000 0.508 33 V N 2.742 122.660 119.914 0.006 0.000 5.981 33 V HA -0.186 3.934 4.120 0.000 0.000 0.233 33 V C 0.745 176.842 176.094 0.006 0.000 0.653 33 V CA 0.625 62.930 62.300 0.008 0.000 0.677 33 V CB -1.761 30.070 31.823 0.013 0.000 0.632 33 V HN 0.438 nan 8.190 nan 0.000 0.464 34 I N 0.859 121.431 120.570 0.003 0.000 3.551 34 I HA 0.167 4.337 4.170 0.000 0.000 0.307 34 I C 1.619 177.736 176.117 -0.001 0.000 1.215 34 I CA 0.771 62.072 61.300 0.002 0.000 1.195 34 I CB -1.308 36.693 38.000 0.001 0.000 0.998 34 I HN 0.496 nan 8.210 nan 0.000 0.510 35 V N 1.841 121.754 119.914 -0.002 0.000 0.671 35 V HA -0.438 3.682 4.120 0.000 0.000 0.092 35 V C 1.794 177.883 176.094 -0.008 0.000 1.074 35 V CA 2.906 65.202 62.300 -0.007 0.000 3.161 35 V CB -1.612 30.202 31.823 -0.015 0.000 0.350 35 V HN 0.824 nan 8.190 nan 0.000 0.326 36 E N 1.604 121.798 120.200 -0.011 0.000 2.715 36 E HA 0.466 4.816 4.350 0.000 0.000 0.224 36 E C 0.828 177.425 176.600 -0.004 0.000 0.962 36 E CA 0.747 57.142 56.400 -0.009 0.000 1.145 36 E CB 1.226 30.917 29.700 -0.015 0.000 1.083 36 E HN 2.082 nan 8.360 nan 0.000 0.506 37 G N 2.630 111.429 108.800 -0.002 0.000 2.181 37 G HA2 -0.176 3.784 3.960 0.000 0.000 0.152 37 G HA3 -0.176 3.784 3.960 0.000 0.000 0.152 37 G C 0.542 175.445 174.900 0.005 0.000 1.026 37 G CA -0.008 45.095 45.100 0.005 0.000 0.699 37 G HN 0.431 nan 8.290 nan 0.000 0.497 38 I N -0.952 119.616 120.570 -0.002 0.000 3.551 38 I HA 0.174 4.344 4.170 0.000 0.000 0.307 38 I C 0.618 176.733 176.117 -0.002 0.000 1.215 38 I CA -0.589 60.706 61.300 -0.007 0.000 1.195 38 I CB -1.655 36.336 38.000 -0.016 0.000 0.998 38 I HN 0.175 nan 8.210 nan 0.000 0.510 39 N N 1.699 120.402 118.700 0.006 0.000 2.265 39 N HA -0.119 4.621 4.740 0.000 0.000 0.231 39 N C 0.405 175.919 175.510 0.006 0.000 1.266 39 N CA 0.341 53.398 53.050 0.012 0.000 0.862 39 N CB 0.977 39.480 38.487 0.026 0.000 1.100 39 N HN 0.391 nan 8.380 nan 0.000 0.439 40 L N 2.389 123.616 121.223 0.006 0.000 2.924 40 L HA 0.456 4.796 4.340 0.000 0.000 0.172 40 L C -0.142 176.725 176.870 -0.004 0.000 1.292 40 L CA 0.697 55.537 54.840 -0.001 0.000 0.870 40 L CB -0.211 41.847 42.059 -0.002 0.000 1.305 40 L HN 0.339 nan 8.230 nan 0.000 0.535 41 V N 1.597 121.510 119.914 -0.001 0.000 2.614 41 V HA 0.459 4.579 4.120 0.000 0.000 0.281 41 V C -1.661 174.436 176.094 0.005 0.000 1.031 41 V CA -0.398 61.897 62.300 -0.008 0.000 0.899 41 V CB 1.028 32.844 31.823 -0.013 0.000 1.037 41 V HN 0.404 nan 8.190 nan 0.000 0.456 42 K N 6.722 127.131 120.400 0.015 0.000 2.656 42 K HA 0.350 4.670 4.320 0.000 0.000 0.253 42 K C -0.557 176.093 176.600 0.085 0.000 1.002 42 K CA -0.854 55.462 56.287 0.049 0.000 0.880 42 K CB 2.323 34.862 32.500 0.065 0.000 1.232 42 K HN 0.795 nan 8.250 nan 0.000 0.456 43 K N 2.094 122.539 120.400 0.074 0.000 2.457 43 K HA -0.013 4.307 4.320 0.000 0.000 0.269 43 K C -0.645 176.142 176.600 0.311 0.000 0.969 43 K CA 0.632 56.975 56.287 0.095 0.000 0.921 43 K CB 0.310 32.848 32.500 0.063 0.000 0.940 43 K HN 0.442 nan 8.250 nan 0.000 0.517 44 H N -0.371 118.698 119.070 -0.002 0.000 2.855 44 H HA 0.336 4.892 4.556 0.000 0.000 0.363 44 H C -0.489 174.838 175.328 -0.001 0.000 1.185 44 H CA -0.785 55.262 56.048 -0.002 0.000 1.174 44 H CB 1.401 31.161 29.762 -0.002 0.000 1.857 44 H HN 0.472 nan 8.280 nan 0.000 0.565 45 Q N 0.848 120.718 119.800 0.117 0.000 2.257 45 Q HA 0.360 4.700 4.340 0.000 0.000 0.262 45 Q C -0.336 175.693 176.000 0.047 0.000 0.997 45 Q CA -0.776 55.060 55.803 0.054 0.000 0.873 45 Q CB 1.742 30.491 28.738 0.019 0.000 1.312 45 Q HN 0.447 nan 8.270 nan 0.000 0.450 46 K N 1.894 122.312 120.400 0.031 0.000 3.237 46 K HA 0.244 4.564 4.320 0.000 0.000 0.197 46 K C -1.761 174.848 176.600 0.014 0.000 1.133 46 K CA -1.089 55.212 56.287 0.023 0.000 0.944 46 K CB 0.894 33.406 32.500 0.021 0.000 0.952 46 K HN 0.405 nan 8.250 nan 0.000 0.515 47 P HA -0.043 nan 4.420 nan 0.000 0.215 47 P C 0.812 178.116 177.300 0.007 0.000 1.160 47 P CA 0.076 63.181 63.100 0.008 0.000 0.869 47 P CB 0.276 31.979 31.700 0.005 0.000 0.782 48 V N 3.622 123.540 119.914 0.007 0.000 2.790 48 V HA -0.050 4.070 4.120 0.000 0.000 0.304 48 V C -0.957 175.141 176.094 0.007 0.000 1.142 48 V CA -0.127 62.177 62.300 0.007 0.000 1.282 48 V CB 0.540 32.368 31.823 0.008 0.000 0.877 48 V HN 0.167 nan 8.190 nan 0.000 0.504 49 P HA 0.212 nan 4.420 nan 0.000 0.226 49 P C 0.429 177.732 177.300 0.005 0.000 1.160 49 P CA 0.765 63.868 63.100 0.005 0.000 0.837 49 P CB 0.201 31.903 31.700 0.004 0.000 0.860 50 A N 0.879 123.702 122.820 0.004 0.000 2.433 50 A HA 0.077 4.397 4.320 0.000 0.000 0.250 50 A C 1.393 178.979 177.584 0.005 0.000 1.113 50 A CA -0.046 51.994 52.037 0.004 0.000 0.794 50 A CB -0.528 18.474 19.000 0.004 0.000 1.067 50 A HN 0.015 nan 8.150 nan 0.000 0.510 51 L N 1.014 122.240 121.223 0.004 0.000 2.551 51 L HA -0.151 4.189 4.340 0.000 0.000 0.230 51 L C 1.730 178.603 176.870 0.005 0.000 1.163 51 L CA 1.953 56.795 54.840 0.004 0.000 0.826 51 L CB -1.765 40.295 42.059 0.003 0.000 0.943 51 L HN 0.943 nan 8.230 nan 0.000 0.452 52 N N -0.850 117.855 118.700 0.007 0.000 2.205 52 N HA -0.063 4.677 4.740 0.000 0.000 0.201 52 N C 0.287 175.805 175.510 0.014 0.000 1.128 52 N CA -0.262 52.793 53.050 0.009 0.000 0.867 52 N CB 0.235 38.728 38.487 0.009 0.000 0.996 52 N HN 0.325 nan 8.380 nan 0.000 0.503 53 Q N 1.968 121.776 119.800 0.013 0.000 3.251 53 Q HA -0.054 4.286 4.340 0.000 0.000 0.380 53 Q C -2.071 173.944 176.000 0.025 0.000 1.047 53 Q CA -0.336 55.477 55.803 0.018 0.000 1.231 53 Q CB -0.041 28.705 28.738 0.014 0.000 1.012 53 Q HN 0.265 nan 8.270 nan 0.000 0.438 54 P HA -0.049 nan 4.420 nan 0.000 0.257 54 P C 0.481 177.808 177.300 0.046 0.000 1.227 54 P CA 0.371 63.509 63.100 0.063 0.000 0.981 54 P CB 0.342 32.111 31.700 0.114 0.000 1.044 55 G N 3.273 112.079 108.800 0.010 0.000 2.882 55 G HA2 0.059 4.019 3.960 0.000 0.000 0.206 55 G HA3 0.059 4.019 3.960 0.000 0.000 0.206 55 G C 0.871 175.711 174.900 -0.099 0.000 1.155 55 G CA -0.049 45.034 45.100 -0.028 0.000 0.800 55 G HN 0.594 nan 8.290 nan 0.000 0.524 56 G N -0.745 107.953 108.800 -0.170 0.000 2.606 56 G HA2 0.411 4.371 3.960 0.000 0.000 0.252 56 G HA3 0.411 4.371 3.960 0.000 0.000 0.252 56 G C 0.186 174.639 174.900 -0.744 0.000 1.206 56 G CA -0.477 44.341 45.100 -0.469 0.000 0.861 56 G HN 0.310 nan 8.290 nan 0.000 0.561 57 I N -0.167 120.028 120.570 -0.625 0.000 4.661 57 I HA 0.301 4.471 4.170 0.000 0.000 0.372 57 I C -0.282 175.732 176.117 -0.172 0.000 1.209 57 I CA 0.084 61.162 61.300 -0.370 0.000 1.313 57 I CB 0.458 38.353 38.000 -0.175 0.000 1.949 57 I HN 0.418 nan 8.210 nan 0.000 0.651 58 V N -0.173 119.658 119.914 -0.139 0.000 3.181 58 V HA 0.416 4.536 4.120 0.000 0.000 0.307 58 V C 0.280 176.435 176.094 0.101 0.000 1.310 58 V CA 0.143 62.454 62.300 0.018 0.000 1.067 58 V CB 2.019 33.835 31.823 -0.013 0.000 1.081 58 V HN 0.439 nan 8.190 nan 0.000 0.453 59 E N -0.345 119.900 120.200 0.075 0.000 3.603 59 E HA -0.319 4.031 4.350 0.000 0.000 0.295 59 E C 0.416 177.061 176.600 0.075 0.000 0.720 59 E CA 1.514 57.954 56.400 0.067 0.000 0.983 59 E CB -0.986 28.744 29.700 0.049 0.000 1.514 59 E HN 0.800 nan 8.360 nan 0.000 0.455 60 K N 2.124 122.593 120.400 0.116 0.000 2.457 60 K HA -0.021 4.299 4.320 0.000 0.000 0.269 60 K C 0.086 176.691 176.600 0.008 0.000 0.969 60 K CA 0.357 56.652 56.287 0.013 0.000 0.921 60 K CB 0.363 32.809 32.500 -0.090 0.000 0.940 60 K HN 0.092 nan 8.250 nan 0.000 0.517 61 E N 0.482 120.669 120.200 -0.021 0.000 2.406 61 E HA 0.024 4.374 4.350 0.000 0.000 0.247 61 E C -1.141 175.458 176.600 -0.000 0.000 1.160 61 E CA -0.157 56.236 56.400 -0.011 0.000 0.950 61 E CB 0.005 29.693 29.700 -0.021 0.000 0.993 61 E HN 0.544 nan 8.360 nan 0.000 0.472 62 A N 3.969 126.792 122.820 0.005 0.000 2.311 62 A HA 0.662 4.982 4.320 0.000 0.000 0.306 62 A C -0.481 177.105 177.584 0.004 0.000 1.189 62 A CA -0.347 51.694 52.037 0.007 0.000 0.791 62 A CB 1.480 20.487 19.000 0.011 0.000 1.172 62 A HN 0.656 nan 8.150 nan 0.000 0.481 63 A N 1.912 124.734 122.820 0.004 0.000 2.304 63 A HA 0.799 5.119 4.320 0.000 0.000 0.301 63 A C -0.569 177.018 177.584 0.004 0.000 1.132 63 A CA -0.322 51.717 52.037 0.003 0.000 0.819 63 A CB 0.494 19.496 19.000 0.003 0.000 1.094 63 A HN 1.741 nan 8.150 nan 0.000 0.492 64 I N 0.872 121.446 120.570 0.005 0.000 2.630 64 I HA 0.178 4.348 4.170 0.000 0.000 0.279 64 I C -0.409 175.714 176.117 0.010 0.000 1.235 64 I CA 0.086 61.391 61.300 0.007 0.000 1.096 64 I CB 1.267 39.271 38.000 0.007 0.000 1.318 64 I HN 0.853 nan 8.210 nan 0.000 0.457 65 Q N 4.407 124.213 119.800 0.011 0.000 2.535 65 Q HA 0.469 4.809 4.340 0.000 0.000 0.228 65 Q C 1.241 177.251 176.000 0.016 0.000 1.062 65 Q CA 0.336 56.146 55.803 0.012 0.000 0.967 65 Q CB 1.036 29.780 28.738 0.010 0.000 1.273 65 Q HN 0.593 nan 8.270 nan 0.000 0.554 66 V N -0.721 119.204 119.914 0.017 0.000 0.650 66 V HA -0.405 3.715 4.120 0.000 0.000 0.092 66 V C 0.263 176.375 176.094 0.029 0.000 1.318 66 V CA 2.091 64.404 62.300 0.022 0.000 3.227 66 V CB -1.634 30.202 31.823 0.021 0.000 0.465 66 V HN 0.955 nan 8.190 nan 0.000 0.461 67 S N -0.898 114.821 115.700 0.032 0.000 2.574 67 S HA 0.264 4.734 4.470 0.000 0.000 0.331 67 S C -0.239 174.387 174.600 0.044 0.000 0.901 67 S CA 0.065 58.289 58.200 0.042 0.000 0.834 67 S CB 0.477 63.710 63.200 0.054 0.000 1.102 67 S HN 0.514 nan 8.310 nan 0.000 0.473 68 N N 2.374 121.099 118.700 0.042 0.000 2.299 68 N HA 0.128 4.868 4.740 0.000 0.000 0.187 68 N C -0.290 175.252 175.510 0.054 0.000 1.099 68 N CA 0.393 53.468 53.050 0.042 0.000 0.867 68 N CB 1.017 39.524 38.487 0.032 0.000 0.974 68 N HN 0.355 nan 8.380 nan 0.000 0.477 69 V N 1.657 121.612 119.914 0.069 0.000 2.454 69 V HA 0.313 4.433 4.120 0.000 0.000 0.267 69 V C -0.080 176.079 176.094 0.109 0.000 0.993 69 V CA -1.159 61.197 62.300 0.093 0.000 0.836 69 V CB 0.919 32.813 31.823 0.118 0.000 1.055 69 V HN 0.125 nan 8.190 nan 0.000 0.452 70 A N 5.454 128.335 122.820 0.102 0.000 2.581 70 A HA 0.120 4.440 4.320 0.000 0.000 0.257 70 A C 0.688 178.347 177.584 0.125 0.000 1.022 70 A CA 0.223 52.330 52.037 0.117 0.000 0.812 70 A CB -0.485 18.588 19.000 0.123 0.000 0.918 70 A HN 1.437 nan 8.150 nan 0.000 0.516 71 I N 1.532 122.187 120.570 0.141 0.000 3.214 71 I HA -0.172 3.998 4.170 0.000 0.000 0.332 71 I C 0.914 177.139 176.117 0.181 0.000 1.225 71 I CA 0.320 61.708 61.300 0.147 0.000 1.453 71 I CB 0.002 38.053 38.000 0.086 0.000 1.321 71 I HN 0.670 nan 8.210 nan 0.000 0.518 72 F N 8.082 128.067 119.950 0.058 0.000 2.025 72 F HA -0.344 4.183 4.527 0.000 0.000 0.297 72 F C 2.180 178.025 175.800 0.074 0.000 1.132 72 F CA 2.633 60.663 58.000 0.050 0.000 1.191 72 F CB -0.557 38.458 39.000 0.025 0.000 0.963 72 F HN 1.043 nan 8.300 nan 0.000 0.481 73 N N -0.308 118.295 118.700 -0.161 0.000 2.308 73 N HA -0.408 4.332 4.740 0.000 0.000 0.217 73 N C 0.968 176.145 175.510 -0.555 0.000 0.387 73 N CA 3.027 55.956 53.050 -0.201 0.000 4.100 73 N CB -1.752 36.799 38.487 0.106 0.000 0.810 73 N HN 0.704 nan 8.380 nan 0.000 0.245 74 A N -0.198 122.028 122.820 -0.990 0.000 1.704 74 A HA 0.797 5.117 4.320 0.000 0.000 0.205 74 A C 1.623 178.678 177.584 -0.881 0.000 1.837 74 A CA 1.577 53.148 52.037 -0.777 0.000 1.364 74 A CB -0.076 18.741 19.000 -0.304 0.000 1.377 74 A HN 1.398 nan 8.150 nan 0.000 0.390 75 A N -1.797 120.587 122.820 -0.727 0.000 1.609 75 A HA 0.524 4.844 4.320 0.000 0.000 0.215 75 A C 0.548 178.103 177.584 -0.048 0.000 1.796 75 A CA 1.218 53.119 52.037 -0.226 0.000 1.303 75 A CB 0.220 19.163 19.000 -0.095 0.000 1.240 75 A HN 0.313 nan 8.150 nan 0.000 0.429 76 T N -0.161 114.325 114.554 -0.113 0.000 2.876 76 T HA 0.541 4.891 4.350 0.000 0.000 0.289 76 T C 0.268 174.967 174.700 -0.002 0.000 1.014 76 T CA 0.168 62.256 62.100 -0.021 0.000 0.986 76 T CB 1.688 70.528 68.868 -0.047 0.000 1.021 76 T HN 0.616 nan 8.240 nan 0.000 0.458 77 G N 2.466 111.289 108.800 0.038 0.000 3.936 77 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 77 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 77 G C 0.010 174.939 174.900 0.050 0.000 1.121 77 G CA -0.529 44.609 45.100 0.063 0.000 0.899 77 G HN 0.640 nan 8.290 nan 0.000 0.542 78 K N -1.622 118.795 120.400 0.030 0.000 2.469 78 K HA 0.811 5.131 4.320 0.000 0.000 0.268 78 K C -0.626 175.987 176.600 0.021 0.000 1.027 78 K CA -0.954 55.354 56.287 0.036 0.000 0.893 78 K CB 1.348 33.864 32.500 0.027 0.000 1.460 78 K HN 0.001 nan 8.250 nan 0.000 0.449 79 A N 0.637 123.486 122.820 0.048 0.000 2.425 79 A HA 0.050 4.370 4.320 0.000 0.000 0.249 79 A C 0.296 177.978 177.584 0.162 0.000 1.084 79 A CA -0.039 52.049 52.037 0.085 0.000 0.781 79 A CB 0.246 19.290 19.000 0.074 0.000 1.019 79 A HN 0.917 nan 8.150 nan 0.000 0.490 80 D N 1.079 121.550 120.400 0.119 0.000 2.320 80 D HA -0.096 4.544 4.640 0.000 0.000 0.228 80 D C 1.909 178.232 176.300 0.039 0.000 0.978 80 D CA 0.684 54.758 54.000 0.124 0.000 0.905 80 D CB -0.004 40.846 40.800 0.084 0.000 1.051 80 D HN 0.702 nan 8.370 nan 0.000 0.471 81 R N 0.831 121.329 120.500 -0.003 0.000 2.113 81 R HA -0.117 4.223 4.340 0.000 0.000 0.244 81 R C 0.618 176.818 176.300 -0.167 0.000 1.142 81 R CA 0.646 56.708 56.100 -0.064 0.000 0.953 81 R CB -0.429 29.852 30.300 -0.032 0.000 0.860 81 R HN 0.009 nan 8.270 nan 0.000 0.438 82 V N 0.919 120.732 119.914 -0.169 0.000 2.678 82 V HA -0.127 3.993 4.120 0.000 0.000 0.304 82 V C 1.449 177.124 176.094 -0.698 0.000 1.086 82 V CA 1.340 63.494 62.300 -0.243 0.000 1.246 82 V CB 1.087 32.927 31.823 0.028 0.000 0.861 82 V HN 0.612 nan 8.190 nan 0.000 0.491 83 G N 3.362 111.932 108.800 -0.382 0.000 3.159 83 G HA2 0.265 4.225 3.960 0.000 0.000 0.232 83 G HA3 0.265 4.225 3.960 0.000 0.000 0.232 83 G C 0.250 175.140 174.900 -0.018 0.000 1.116 83 G CA 0.268 45.184 45.100 -0.306 0.000 0.767 83 G HN 0.699 nan 8.290 nan 0.000 0.547 84 F N 0.879 120.784 119.950 -0.075 0.000 2.182 84 F HA -0.295 4.232 4.527 0.000 0.000 0.318 84 F C 0.532 176.348 175.800 0.026 0.000 0.129 84 F CA 1.445 59.485 58.000 0.066 0.000 0.911 84 F CB -0.326 38.819 39.000 0.242 0.000 4.131 84 F HN 0.530 nan 8.300 nan 0.000 0.140 85 R N 0.399 120.438 120.500 -0.768 0.000 2.810 85 R HA 0.600 4.940 4.340 0.000 0.000 0.266 85 R C -0.637 175.371 176.300 -0.486 0.000 1.061 85 R CA -0.431 55.288 56.100 -0.635 0.000 0.943 85 R CB 0.469 30.314 30.300 -0.759 0.000 1.237 85 R HN 0.976 nan 8.270 nan 0.000 0.459 86 F N 0.171 119.993 119.950 -0.212 0.000 2.594 86 F HA 0.022 4.549 4.527 0.000 0.000 0.384 86 F C 0.557 176.369 175.800 0.019 0.000 1.060 86 F CA 0.327 58.286 58.000 -0.068 0.000 1.278 86 F CB 0.335 39.298 39.000 -0.061 0.000 0.977 86 F HN 0.939 nan 8.300 nan 0.000 0.576 87 E N 0.338 120.653 120.200 0.193 0.000 2.662 87 E HA 0.051 4.401 4.350 0.000 0.000 0.205 87 E C 0.336 177.034 176.600 0.163 0.000 1.003 87 E CA 0.518 57.020 56.400 0.169 0.000 1.685 87 E CB 0.073 29.895 29.700 0.205 0.000 2.386 87 E HN 0.751 nan 8.360 nan 0.000 1.092 88 D N -0.656 119.834 120.400 0.149 0.000 2.520 88 D HA 0.253 4.893 4.640 0.000 0.000 0.223 88 D C 1.050 177.406 176.300 0.094 0.000 1.186 88 D CA 0.584 54.649 54.000 0.109 0.000 0.821 88 D CB 1.422 42.276 40.800 0.089 0.000 1.072 88 D HN 0.317 nan 8.370 nan 0.000 0.518 89 G N 2.943 111.807 108.800 0.107 0.000 4.148 89 G HA2 -0.436 3.525 3.960 0.000 0.000 0.221 89 G HA3 -0.436 3.525 3.960 0.000 0.000 0.221 89 G C 1.222 176.155 174.900 0.054 0.000 1.373 89 G CA 1.025 46.166 45.100 0.068 0.000 0.940 89 G HN 0.443 nan 8.290 nan 0.000 0.610 90 K N 1.239 121.669 120.400 0.051 0.000 2.374 90 K HA 0.442 4.762 4.320 0.000 0.000 0.196 90 K C 0.710 177.339 176.600 0.048 0.000 1.023 90 K CA 0.874 57.186 56.287 0.042 0.000 1.103 90 K CB 0.229 32.749 32.500 0.033 0.000 0.848 90 K HN 0.839 nan 8.250 nan 0.000 0.528 91 K N -1.069 119.370 120.400 0.064 0.000 2.672 91 K HA 0.410 4.730 4.320 0.000 0.000 0.295 91 K C -1.626 175.035 176.600 0.101 0.000 1.042 91 K CA -1.150 55.180 56.287 0.071 0.000 0.869 91 K CB 1.714 34.251 32.500 0.061 0.000 1.541 91 K HN -0.157 nan 8.250 nan 0.000 0.396 92 V N 1.747 121.729 119.914 0.113 0.000 2.524 92 V HA 0.404 4.524 4.120 0.000 0.000 0.297 92 V C -0.598 175.601 176.094 0.175 0.000 1.035 92 V CA -0.831 61.568 62.300 0.164 0.000 0.867 92 V CB 1.532 33.468 31.823 0.188 0.000 1.004 92 V HN 0.822 nan 8.190 nan 0.000 0.426 93 R N 3.784 124.387 120.500 0.173 0.000 2.500 93 R HA 0.708 5.048 4.340 0.000 0.000 0.275 93 R C -1.386 175.045 176.300 0.218 0.000 1.051 93 R CA -0.281 55.911 56.100 0.153 0.000 1.088 93 R CB 1.519 31.865 30.300 0.077 0.000 1.063 93 R HN 0.475 nan 8.270 nan 0.000 0.511 94 F N 2.162 122.115 119.950 0.006 0.000 2.603 94 F HA 0.422 4.949 4.527 0.000 0.000 0.317 94 F C -0.849 174.971 175.800 0.033 0.000 1.066 94 F CA -1.376 56.614 58.000 -0.016 0.000 0.941 94 F CB 1.987 41.004 39.000 0.028 0.000 1.291 94 F HN 0.601 nan 8.300 nan 0.000 0.472 95 F N 2.242 121.374 119.950 -1.363 0.000 2.138 95 F HA 0.458 4.985 4.527 0.000 0.000 0.212 95 F C -0.817 174.332 175.800 -1.085 0.000 1.162 95 F CA -0.258 57.173 58.000 -0.949 0.000 1.251 95 F CB 0.486 39.120 39.000 -0.610 0.000 1.676 95 F HN 0.413 nan 8.300 nan 0.000 0.409 96 K N -0.676 119.159 120.400 -0.941 0.000 2.615 96 K HA 0.186 4.506 4.320 0.000 0.000 0.291 96 K C -0.191 176.155 176.600 -0.424 0.000 1.017 96 K CA 0.002 55.955 56.287 -0.557 0.000 0.882 96 K CB 1.374 33.713 32.500 -0.269 0.000 1.522 96 K HN 0.229 nan 8.250 nan 0.000 0.412 97 S N -0.126 115.500 115.700 -0.124 0.000 2.626 97 S HA -0.144 4.326 4.470 0.000 0.000 0.245 97 S C 0.489 175.032 174.600 -0.096 0.000 0.973 97 S CA 1.166 59.351 58.200 -0.026 0.000 0.959 97 S CB -1.065 62.173 63.200 0.063 0.000 0.762 97 S HN 0.749 nan 8.310 nan 0.000 0.539 98 N N -0.353 118.223 118.700 -0.207 0.000 2.036 98 N HA 0.006 4.746 4.740 0.000 0.000 0.228 98 N C 0.268 175.615 175.510 -0.271 0.000 1.368 98 N CA 0.503 53.433 53.050 -0.200 0.000 0.846 98 N CB 0.269 38.647 38.487 -0.182 0.000 1.145 98 N HN 0.457 nan 8.380 nan 0.000 0.502 99 S N -0.577 114.874 115.700 -0.414 0.000 3.009 99 S HA 0.296 4.766 4.470 0.000 0.000 0.254 99 S C 0.281 174.659 174.600 -0.370 0.000 1.004 99 S CA -0.351 57.561 58.200 -0.481 0.000 1.119 99 S CB 0.885 63.504 63.200 -0.968 0.000 1.075 99 S HN 0.133 nan 8.310 nan 0.000 0.618 100 E N 0.601 120.609 120.200 -0.321 0.000 3.414 100 E HA -0.248 4.102 4.350 0.000 0.000 0.386 100 E C 0.146 176.217 176.600 -0.880 0.000 1.447 100 E CA 2.088 58.264 56.400 -0.373 0.000 1.430 100 E CB -1.768 27.846 29.700 -0.142 0.000 1.533 100 E HN 0.568 nan 8.360 nan 0.000 0.423 101 T N -0.064 114.110 114.554 -0.634 0.000 2.816 101 T HA 0.604 4.954 4.350 0.000 0.000 0.299 101 T C 0.212 174.837 174.700 -0.125 0.000 1.230 101 T CA -0.211 61.597 62.100 -0.486 0.000 1.007 101 T CB 1.187 69.659 68.868 -0.661 0.000 1.289 101 T HN 0.318 nan 8.240 nan 0.000 0.508 102 I N 0.000 120.477 120.570 -0.155 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.148 61.300 -0.253 0.000 1.566 102 I CB 0.000 37.770 38.000 -0.383 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494