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 3df2_1_U 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 0.000 177.796 177.584 0.354 0.000 1.274 1 A CA 0.000 52.078 52.037 0.068 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 A N 0.422 123.383 122.820 0.236 0.000 2.371 2 A HA 0.605 4.925 4.320 -0.000 0.000 0.257 2 A C 0.971 178.617 177.584 0.105 0.000 1.089 2 A CA 0.020 52.139 52.037 0.136 0.000 0.794 2 A CB 0.373 19.412 19.000 0.066 0.000 1.029 2 A HN 0.389 nan 8.150 nan 0.000 0.488 3 K N 0.525 120.908 120.400 -0.030 0.000 2.356 3 K HA 0.197 4.517 4.320 -0.000 0.000 0.195 3 K C -0.424 176.102 176.600 -0.123 0.000 1.037 3 K CA 0.611 56.801 56.287 -0.162 0.000 1.014 3 K CB 0.250 32.633 32.500 -0.195 0.000 0.815 3 K HN 0.589 nan 8.250 nan 0.000 0.507 4 I N 2.457 122.992 120.570 -0.058 0.000 2.521 4 I HA 0.206 4.376 4.170 -0.000 0.000 0.277 4 I C 0.266 176.373 176.117 -0.017 0.000 1.054 4 I CA -0.500 60.774 61.300 -0.042 0.000 1.117 4 I CB 0.971 38.953 38.000 -0.030 0.000 1.217 4 I HN -0.029 nan 8.210 nan 0.000 0.469 5 R N 2.518 123.010 120.500 -0.014 0.000 3.038 5 R HA 0.167 4.507 4.340 -0.000 0.000 0.263 5 R C 1.305 177.606 176.300 0.001 0.000 1.208 5 R CA -0.381 55.718 56.100 -0.001 0.000 1.116 5 R CB 0.526 30.826 30.300 0.000 0.000 1.045 5 R HN 0.439 nan 8.270 nan 0.000 0.549 6 R N 1.132 121.634 120.500 0.003 0.000 2.340 6 R HA -0.155 4.185 4.340 -0.000 0.000 0.199 6 R C -0.276 176.028 176.300 0.007 0.000 0.998 6 R CA 1.978 58.080 56.100 0.004 0.000 0.874 6 R CB -0.905 29.398 30.300 0.004 0.000 0.721 6 R HN 0.607 nan 8.270 nan 0.000 0.473 7 D N 0.952 121.358 120.400 0.010 0.000 2.374 7 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 7 D C -1.031 175.282 176.300 0.022 0.000 1.229 7 D CA 0.162 54.170 54.000 0.014 0.000 0.895 7 D CB 0.814 41.622 40.800 0.014 0.000 1.046 7 D HN 0.217 nan 8.370 nan 0.000 0.498 8 D N 0.931 121.346 120.400 0.024 0.000 2.527 8 D HA 0.181 4.821 4.640 -0.000 0.000 0.233 8 D C -0.218 176.114 176.300 0.053 0.000 1.063 8 D CA -0.696 53.328 54.000 0.040 0.000 0.880 8 D CB 1.410 42.226 40.800 0.028 0.000 1.457 8 D HN 0.077 nan 8.370 nan 0.000 0.475 9 E N 1.147 121.400 120.200 0.088 0.000 2.110 9 E HA 0.225 4.575 4.350 -0.000 0.000 0.300 9 E C -0.555 176.122 176.600 0.128 0.000 1.278 9 E CA -0.489 55.968 56.400 0.096 0.000 1.365 9 E CB -0.419 29.363 29.700 0.136 0.000 1.283 9 E HN 0.303 nan 8.360 nan 0.000 0.490 10 V N 0.660 120.623 119.914 0.081 0.000 2.811 10 V HA 0.101 4.221 4.120 -0.000 0.000 0.302 10 V C 1.320 177.458 176.094 0.073 0.000 1.063 10 V CA -0.392 61.963 62.300 0.091 0.000 1.088 10 V CB 1.273 33.126 31.823 0.050 0.000 0.982 10 V HN 0.449 nan 8.190 nan 0.000 0.485 11 I N 2.638 123.287 120.570 0.131 0.000 2.867 11 I HA 0.213 4.383 4.170 -0.000 0.000 0.265 11 I C 0.630 176.778 176.117 0.053 0.000 1.162 11 I CA 0.947 62.309 61.300 0.102 0.000 1.471 11 I CB 0.857 39.056 38.000 0.332 0.000 1.123 11 I HN 0.732 nan 8.210 nan 0.000 0.440 12 V N 1.379 121.328 119.914 0.060 0.000 3.447 12 V HA -0.261 3.859 4.120 -0.000 0.000 0.494 12 V C -1.189 174.928 176.094 0.039 0.000 0.682 12 V CA 0.209 62.530 62.300 0.035 0.000 2.042 12 V CB -0.800 31.032 31.823 0.015 0.000 2.480 12 V HN 0.377 nan 8.190 nan 0.000 0.505 13 L N 3.621 124.862 121.223 0.030 0.000 2.595 13 L HA 0.963 5.303 4.340 -0.000 0.000 0.259 13 L C -0.437 176.443 176.870 0.017 0.000 1.033 13 L CA 0.506 55.362 54.840 0.027 0.000 0.901 13 L CB 1.370 43.448 42.059 0.032 0.000 1.151 13 L HN 0.965 nan 8.230 nan 0.000 0.453 14 T N -0.300 114.262 114.554 0.014 0.000 2.686 14 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 14 T C 0.121 174.826 174.700 0.008 0.000 1.783 14 T CA 0.096 62.201 62.100 0.009 0.000 0.966 14 T CB 0.165 69.037 68.868 0.008 0.000 2.034 14 T HN 0.900 nan 8.240 nan 0.000 0.436 15 G N 0.748 109.552 108.800 0.006 0.000 2.647 15 G HA2 0.419 4.379 3.960 -0.000 0.000 0.271 15 G HA3 0.419 4.379 3.960 -0.000 0.000 0.271 15 G C 0.421 175.323 174.900 0.004 0.000 1.300 15 G CA 0.685 45.788 45.100 0.005 0.000 0.997 15 G HN 0.951 nan 8.290 nan 0.000 0.533 16 K N -0.822 119.581 120.400 0.004 0.000 6.244 16 K HA -0.234 4.086 4.320 -0.000 0.000 0.320 16 K C 0.290 176.891 176.600 0.002 0.000 0.632 16 K CA 2.262 58.550 56.287 0.003 0.000 1.101 16 K CB -1.595 30.907 32.500 0.003 0.000 0.782 16 K HN 0.603 nan 8.250 nan 0.000 0.907 17 D N 2.514 122.914 120.400 0.001 0.000 2.411 17 D HA 0.158 4.798 4.640 -0.000 0.000 0.225 17 D C 1.069 177.370 176.300 0.002 0.000 1.156 17 D CA -0.131 53.868 54.000 -0.001 0.000 0.874 17 D CB 1.421 42.218 40.800 -0.005 0.000 1.034 17 D HN 0.148 nan 8.370 nan 0.000 0.502 18 K N 1.622 122.024 120.400 0.004 0.000 2.558 18 K HA 0.131 4.451 4.320 -0.000 0.000 0.191 18 K C 0.867 177.475 176.600 0.012 0.000 1.085 18 K CA -0.011 56.282 56.287 0.010 0.000 1.163 18 K CB -0.536 31.971 32.500 0.012 0.000 1.559 18 K HN 0.413 nan 8.250 nan 0.000 0.466 19 G N 3.045 111.855 108.800 0.016 0.000 2.661 19 G HA2 0.106 4.066 3.960 -0.000 0.000 0.292 19 G HA3 0.106 4.066 3.960 -0.000 0.000 0.292 19 G C -0.013 174.882 174.900 -0.008 0.000 0.781 19 G CA 0.276 45.389 45.100 0.022 0.000 1.860 19 G HN 0.198 nan 8.290 nan 0.000 0.512 20 K N 0.575 120.962 120.400 -0.022 0.000 1.776 20 K HA 0.755 5.075 4.320 -0.000 0.000 0.262 20 K C 0.316 176.847 176.600 -0.114 0.000 0.971 20 K CA -0.690 55.561 56.287 -0.061 0.000 0.943 20 K CB 1.188 33.664 32.500 -0.039 0.000 2.334 20 K HN 0.347 nan 8.250 nan 0.000 0.894 21 R N -1.437 118.997 120.500 -0.110 0.000 3.197 21 R HA 0.508 4.848 4.340 -0.000 0.000 0.261 21 R C -1.469 174.779 176.300 -0.087 0.000 1.015 21 R CA -0.332 55.686 56.100 -0.138 0.000 0.949 21 R CB 1.606 31.727 30.300 -0.299 0.000 1.256 21 R HN 0.797 nan 8.270 nan 0.000 0.514 22 G N 1.670 110.436 108.800 -0.057 0.000 2.387 22 G HA2 0.288 4.248 3.960 -0.000 0.000 0.294 22 G HA3 0.288 4.248 3.960 -0.000 0.000 0.294 22 G C -1.912 172.981 174.900 -0.011 0.000 1.509 22 G CA -1.014 44.066 45.100 -0.034 0.000 0.806 22 G HN 0.203 nan 8.290 nan 0.000 0.546 23 K N 0.737 121.134 120.400 -0.006 0.000 2.310 23 K HA 0.440 4.760 4.320 -0.000 0.000 0.290 23 K C 0.416 177.019 176.600 0.004 0.000 1.077 23 K CA -0.404 55.886 56.287 0.005 0.000 0.922 23 K CB 1.408 33.911 32.500 0.005 0.000 1.057 23 K HN 0.358 nan 8.250 nan 0.000 0.479 24 V N 5.288 125.207 119.914 0.008 0.000 2.450 24 V HA -0.114 4.006 4.120 -0.000 0.000 0.264 24 V C 1.393 177.490 176.094 0.004 0.000 0.996 24 V CA 0.289 62.593 62.300 0.006 0.000 1.138 24 V CB -0.692 31.135 31.823 0.007 0.000 1.051 24 V HN 0.725 nan 8.190 nan 0.000 0.470 25 K N 3.520 123.921 120.400 0.002 0.000 2.059 25 K HA -0.183 4.136 4.320 -0.000 0.000 0.212 25 K C 0.623 177.224 176.600 0.002 0.000 1.050 25 K CA 2.111 58.400 56.287 0.002 0.000 0.927 25 K CB -0.067 32.433 32.500 0.000 0.000 0.714 25 K HN 1.017 nan 8.250 nan 0.000 0.447 26 N N -1.955 116.746 118.700 0.002 0.000 2.864 26 N HA 0.102 4.842 4.740 -0.000 0.000 0.247 26 N C -1.328 174.183 175.510 0.001 0.000 1.071 26 N CA -0.620 52.431 53.050 0.002 0.000 1.056 26 N CB 1.506 39.994 38.487 0.001 0.000 1.661 26 N HN -0.163 nan 8.380 nan 0.000 0.570 27 V N 3.251 123.166 119.914 0.001 0.000 2.572 27 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 27 V C -0.141 175.953 176.094 0.001 0.000 1.039 27 V CA -0.022 62.279 62.300 0.001 0.000 1.055 27 V CB 0.608 32.432 31.823 0.001 0.000 0.969 27 V HN 0.633 nan 8.190 nan 0.000 0.482 28 L N 5.984 127.207 121.223 0.001 0.000 2.307 28 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 28 L C 1.580 178.450 176.870 0.001 0.000 1.051 28 L CA -0.287 54.554 54.840 0.001 0.000 0.804 28 L CB 1.825 43.884 42.059 0.001 0.000 1.197 28 L HN 0.826 nan 8.230 nan 0.000 0.431 29 S N 0.129 115.830 115.700 0.001 0.000 2.440 29 S HA -0.164 4.306 4.470 -0.000 0.000 0.240 29 S C 1.737 176.337 174.600 0.001 0.000 1.014 29 S CA 1.295 59.495 58.200 0.001 0.000 0.980 29 S CB -0.074 63.126 63.200 0.001 0.000 0.775 29 S HN 0.751 nan 8.310 nan 0.000 0.499 30 S N 0.262 115.963 115.700 0.001 0.000 2.537 30 S HA 0.135 4.605 4.470 -0.000 0.000 0.240 30 S C 1.843 176.443 174.600 0.000 0.000 0.981 30 S CA 0.770 58.970 58.200 0.001 0.000 0.948 30 S CB -0.317 62.883 63.200 0.001 0.000 0.759 30 S HN 0.804 nan 8.310 nan 0.000 0.531 31 G N 0.318 109.118 108.800 0.000 0.000 2.313 31 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 31 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 31 G C 0.048 174.947 174.900 -0.001 0.000 1.023 31 G CA -0.126 44.974 45.100 -0.000 0.000 0.626 31 G HN 0.462 nan 8.290 nan 0.000 0.503 32 K N 0.389 120.789 120.400 -0.000 0.000 2.098 32 K HA 0.741 5.061 4.320 -0.000 0.000 0.244 32 K C 0.403 177.003 176.600 -0.000 0.000 1.014 32 K CA 0.020 56.307 56.287 -0.000 0.000 0.917 32 K CB 2.010 34.510 32.500 0.000 0.000 1.072 32 K HN 1.046 nan 8.250 nan 0.000 0.477 33 V N -2.276 117.638 119.914 0.000 0.000 2.962 33 V HA 0.622 4.742 4.120 -0.000 0.000 0.313 33 V C -0.859 175.236 176.094 0.001 0.000 1.099 33 V CA -1.002 61.298 62.300 0.000 0.000 0.971 33 V CB 1.632 33.455 31.823 0.000 0.000 1.028 33 V HN 0.613 nan 8.190 nan 0.000 0.430 34 I N 2.862 123.432 120.570 0.001 0.000 2.328 34 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 34 I C -0.423 175.694 176.117 0.001 0.000 1.012 34 I CA -0.851 60.449 61.300 0.001 0.000 1.195 34 I CB 1.545 39.545 38.000 0.001 0.000 1.350 34 I HN 0.408 nan 8.210 nan 0.000 0.464 35 V N 5.438 125.352 119.914 -0.000 0.000 2.465 35 V HA 0.102 4.222 4.120 -0.000 0.000 0.279 35 V C 0.710 176.801 176.094 -0.004 0.000 1.045 35 V CA -0.679 61.621 62.300 -0.001 0.000 0.938 35 V CB 1.450 33.272 31.823 -0.002 0.000 0.986 35 V HN 0.782 nan 8.190 nan 0.000 0.467 36 E N 4.115 124.313 120.200 -0.005 0.000 2.603 36 E HA 0.226 4.576 4.350 -0.000 0.000 0.242 36 E C 0.661 177.255 176.600 -0.011 0.000 1.083 36 E CA 0.705 57.101 56.400 -0.007 0.000 0.950 36 E CB -0.214 29.482 29.700 -0.006 0.000 0.952 36 E HN 1.147 nan 8.360 nan 0.000 0.498 37 G N 4.209 113.003 108.800 -0.010 0.000 2.883 37 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 37 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 37 G C -0.261 174.631 174.900 -0.013 0.000 0.908 37 G CA 0.166 45.259 45.100 -0.012 0.000 0.978 37 G HN 0.700 nan 8.290 nan 0.000 0.365 38 I N 0.557 121.121 120.570 -0.010 0.000 1.619 38 I HA 0.294 4.464 4.170 -0.000 0.000 0.319 38 I C 0.276 176.390 176.117 -0.005 0.000 0.561 38 I CA -0.063 61.231 61.300 -0.009 0.000 3.038 38 I CB -0.292 37.703 38.000 -0.008 0.000 1.674 38 I HN 0.329 nan 8.210 nan 0.000 0.514 39 N N 2.527 121.225 118.700 -0.003 0.000 3.254 39 N HA 0.291 5.031 4.740 -0.000 0.000 0.308 39 N C -0.698 174.813 175.510 0.001 0.000 1.281 39 N CA 0.058 53.108 53.050 0.000 0.000 1.212 39 N CB -0.720 37.767 38.487 0.001 0.000 1.478 39 N HN 0.187 nan 8.380 nan 0.000 0.548 40 L N 0.072 121.295 121.223 0.000 0.000 2.475 40 L HA 0.286 4.626 4.340 -0.000 0.000 0.253 40 L C 1.017 177.891 176.870 0.006 0.000 1.198 40 L CA -0.096 54.745 54.840 0.002 0.000 0.814 40 L CB 0.609 42.667 42.059 -0.002 0.000 1.134 40 L HN 0.062 nan 8.230 nan 0.000 0.478 41 V N -1.782 118.138 119.914 0.009 0.000 3.149 41 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 41 V C -0.698 175.408 176.094 0.019 0.000 1.353 41 V CA -0.873 61.438 62.300 0.018 0.000 1.040 41 V CB 1.789 33.627 31.823 0.025 0.000 1.136 41 V HN 0.502 nan 8.190 nan 0.000 0.477 42 K N 0.624 121.048 120.400 0.040 0.000 3.350 42 K HA 0.402 4.722 4.320 -0.000 0.000 0.181 42 K C -0.262 176.383 176.600 0.075 0.000 1.064 42 K CA -0.344 55.959 56.287 0.028 0.000 0.839 42 K CB 0.025 32.547 32.500 0.037 0.000 0.819 42 K HN 0.596 nan 8.250 nan 0.000 0.523 43 K N 1.241 121.681 120.400 0.067 0.000 2.437 43 K HA -0.076 4.244 4.320 -0.000 0.000 0.277 43 K C -0.654 176.003 176.600 0.096 0.000 1.073 43 K CA 0.419 56.769 56.287 0.103 0.000 1.105 43 K CB 0.137 32.667 32.500 0.051 0.000 0.881 43 K HN 0.363 nan 8.250 nan 0.000 0.475 44 H N 3.031 122.100 119.070 -0.002 0.000 2.983 44 H HA 0.026 4.582 4.556 -0.000 0.000 0.222 44 H C 0.311 175.638 175.328 -0.001 0.000 1.828 44 H CA 0.002 56.049 56.048 -0.001 0.000 1.309 44 H CB -0.415 29.346 29.762 -0.001 0.000 1.644 44 H HN 0.438 nan 8.280 nan 0.000 0.561 45 Q N 1.924 121.762 119.800 0.063 0.000 2.478 45 Q HA -0.125 4.215 4.340 -0.000 0.000 0.323 45 Q C -0.127 175.896 176.000 0.038 0.000 1.087 45 Q CA 0.572 56.398 55.803 0.039 0.000 1.056 45 Q CB 0.370 29.116 28.738 0.013 0.000 1.018 45 Q HN 0.442 nan 8.270 nan 0.000 0.387 46 K N 6.528 126.950 120.400 0.038 0.000 2.201 46 K HA 0.369 4.689 4.320 -0.000 0.000 0.278 46 K C -2.022 174.589 176.600 0.018 0.000 1.027 46 K CA -1.802 54.504 56.287 0.030 0.000 0.909 46 K CB 0.787 33.305 32.500 0.029 0.000 1.062 46 K HN 0.492 nan 8.250 nan 0.000 0.465 47 P HA -0.084 nan 4.420 nan 0.000 0.273 47 P C -0.865 176.439 177.300 0.008 0.000 1.258 47 P CA -0.335 62.770 63.100 0.009 0.000 0.802 47 P CB 0.591 32.295 31.700 0.007 0.000 1.040 48 V N 0.622 120.539 119.914 0.005 0.000 2.564 48 V HA 0.224 4.344 4.120 -0.000 0.000 0.259 48 V C -2.525 173.571 176.094 0.003 0.000 0.936 48 V CA -2.061 60.242 62.300 0.005 0.000 0.867 48 V CB 0.796 32.622 31.823 0.004 0.000 1.076 48 V HN 0.320 nan 8.190 nan 0.000 0.476 49 P HA 0.086 nan 4.420 nan 0.000 0.140 49 P C -0.050 177.251 177.300 0.002 0.000 0.817 49 P CA 1.371 64.473 63.100 0.003 0.000 1.248 49 P CB -0.321 31.381 31.700 0.003 0.000 1.542 50 A N 2.757 125.578 122.820 0.002 0.000 1.829 50 A HA 0.309 4.629 4.320 -0.000 0.000 0.237 50 A C -0.284 177.301 177.584 0.001 0.000 1.992 50 A CA -0.563 51.475 52.037 0.001 0.000 1.945 50 A CB -0.869 18.132 19.000 0.001 0.000 0.649 50 A HN 0.359 nan 8.150 nan 0.000 0.921 51 L N -0.271 120.953 121.223 0.001 0.000 0.587 51 L HA -0.294 4.046 4.340 -0.000 0.000 0.356 51 L C 0.468 177.339 176.870 0.000 0.000 0.984 51 L CA 1.264 56.104 54.840 0.000 0.000 1.223 51 L CB -0.030 42.029 42.059 0.000 0.000 0.012 51 L HN 1.245 nan 8.230 nan 0.000 0.092 52 N N 0.251 118.951 118.700 -0.000 0.000 2.702 52 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 52 N C 0.053 175.563 175.510 0.001 0.000 0.983 52 N CA 1.173 54.223 53.050 -0.000 0.000 0.768 52 N CB -0.576 37.911 38.487 -0.000 0.000 0.918 52 N HN 0.547 nan 8.380 nan 0.000 0.540 53 Q N -1.614 118.187 119.800 0.001 0.000 2.233 53 Q HA 0.269 4.609 4.340 -0.000 0.000 0.340 53 Q C -1.900 174.100 176.000 0.001 0.000 0.899 53 Q CA -1.152 54.652 55.803 0.002 0.000 1.139 53 Q CB 0.300 29.040 28.738 0.002 0.000 1.273 53 Q HN 0.258 nan 8.270 nan 0.000 0.431 54 P HA 0.018 nan 4.420 nan 0.000 0.215 54 P C 0.576 177.875 177.300 -0.002 0.000 1.157 54 P CA 1.691 64.790 63.100 -0.002 0.000 0.859 54 P CB 0.012 31.709 31.700 -0.004 0.000 0.786 55 G N -0.678 108.121 108.800 -0.002 0.000 2.731 55 G HA2 0.350 4.310 3.960 -0.000 0.000 0.686 55 G HA3 0.350 4.310 3.960 -0.000 0.000 0.686 55 G C -0.166 174.728 174.900 -0.010 0.000 1.395 55 G CA -0.218 44.882 45.100 -0.000 0.000 0.870 55 G HN 0.735 nan 8.290 nan 0.000 0.591 56 G N -0.330 108.460 108.800 -0.017 0.000 2.326 56 G HA2 0.475 4.435 3.960 -0.000 0.000 0.478 56 G HA3 0.475 4.435 3.960 -0.000 0.000 0.478 56 G C -0.173 174.687 174.900 -0.068 0.000 1.551 56 G CA -0.297 44.777 45.100 -0.043 0.000 0.946 56 G HN 1.498 nan 8.290 nan 0.000 0.671 57 I N -0.043 120.447 120.570 -0.135 0.000 2.880 57 I HA 0.143 4.313 4.170 -0.000 0.000 0.296 57 I C 0.483 176.549 176.117 -0.085 0.000 1.220 57 I CA 0.379 61.576 61.300 -0.172 0.000 1.435 57 I CB 0.671 38.512 38.000 -0.265 0.000 1.339 57 I HN 0.240 nan 8.210 nan 0.000 0.583 58 V N 5.987 125.868 119.914 -0.055 0.000 2.443 58 V HA 0.103 4.223 4.120 -0.000 0.000 0.272 58 V C 0.182 176.265 176.094 -0.018 0.000 1.002 58 V CA -0.691 61.591 62.300 -0.029 0.000 0.840 58 V CB 1.083 32.898 31.823 -0.014 0.000 1.042 58 V HN 0.754 nan 8.190 nan 0.000 0.446 59 E N 3.888 124.075 120.200 -0.022 0.000 2.406 59 E HA 0.116 4.466 4.350 -0.000 0.000 0.247 59 E C -0.221 176.375 176.600 -0.006 0.000 1.160 59 E CA 0.290 56.683 56.400 -0.012 0.000 0.950 59 E CB 0.414 30.105 29.700 -0.015 0.000 0.993 59 E HN 0.538 nan 8.360 nan 0.000 0.472 60 K N 2.889 123.289 120.400 -0.000 0.000 2.395 60 K HA 0.232 4.552 4.320 -0.000 0.000 0.245 60 K C -0.461 176.140 176.600 0.002 0.000 1.017 60 K CA -0.809 55.478 56.287 0.001 0.000 0.852 60 K CB 1.038 33.539 32.500 0.003 0.000 1.311 60 K HN 0.308 nan 8.250 nan 0.000 0.452 61 E N 0.040 120.240 120.200 0.001 0.000 2.718 61 E HA 0.157 4.507 4.350 -0.000 0.000 0.263 61 E C -0.041 176.562 176.600 0.004 0.000 1.434 61 E CA 0.407 56.807 56.400 0.001 0.000 1.106 61 E CB 0.415 30.115 29.700 0.000 0.000 1.029 61 E HN 0.643 nan 8.360 nan 0.000 0.631 62 A N -1.190 121.632 122.820 0.003 0.000 2.377 62 A HA 0.518 4.838 4.320 -0.000 0.000 0.174 62 A C 0.234 177.820 177.584 0.003 0.000 1.663 62 A CA 0.875 52.914 52.037 0.005 0.000 1.219 62 A CB 0.055 19.058 19.000 0.006 0.000 1.499 62 A HN 1.141 nan 8.150 nan 0.000 0.481 63 A N -1.310 121.512 122.820 0.002 0.000 2.438 63 A HA 0.161 4.481 4.320 -0.000 0.000 0.686 63 A C -0.597 176.988 177.584 0.002 0.000 0.140 63 A CA 0.718 52.756 52.037 0.002 0.000 0.026 63 A CB -1.428 17.573 19.000 0.002 0.000 3.973 63 A HN 1.962 nan 8.150 nan 0.000 0.548 64 I N 0.489 121.060 120.570 0.002 0.000 2.994 64 I HA 0.502 4.672 4.170 -0.000 0.000 0.306 64 I C -0.014 176.103 176.117 0.001 0.000 1.195 64 I CA -0.502 60.799 61.300 0.002 0.000 1.001 64 I CB 1.872 39.873 38.000 0.002 0.000 1.244 64 I HN 0.857 nan 8.210 nan 0.000 0.437 65 Q N 4.270 124.070 119.800 0.000 0.000 2.308 65 Q HA -0.031 4.309 4.340 -0.000 0.000 0.313 65 Q C 1.293 177.292 176.000 -0.002 0.000 1.075 65 Q CA 0.445 56.247 55.803 -0.001 0.000 0.995 65 Q CB 0.395 29.133 28.738 -0.001 0.000 1.107 65 Q HN 0.731 nan 8.270 nan 0.000 0.380 66 V N 3.060 122.972 119.914 -0.004 0.000 2.546 66 V HA -0.270 3.850 4.120 -0.000 0.000 0.254 66 V C 2.054 178.143 176.094 -0.009 0.000 1.076 66 V CA 2.560 64.856 62.300 -0.006 0.000 1.087 66 V CB -0.153 31.664 31.823 -0.010 0.000 0.674 66 V HN 0.885 nan 8.190 nan 0.000 0.470 67 S N 0.032 115.726 115.700 -0.009 0.000 2.555 67 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 67 S C 1.451 176.048 174.600 -0.004 0.000 0.978 67 S CA 0.962 59.156 58.200 -0.011 0.000 0.934 67 S CB -0.573 62.621 63.200 -0.010 0.000 0.766 67 S HN 0.779 nan 8.310 nan 0.000 0.533 68 N N 1.200 119.900 118.700 -0.000 0.000 2.270 68 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 68 N C -0.095 175.421 175.510 0.011 0.000 1.117 68 N CA 0.273 53.326 53.050 0.005 0.000 0.845 68 N CB 1.207 39.697 38.487 0.005 0.000 0.980 68 N HN 0.435 nan 8.380 nan 0.000 0.486 69 V N -2.399 117.522 119.914 0.011 0.000 2.769 69 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 69 V C -0.666 175.444 176.094 0.028 0.000 1.061 69 V CA -1.264 61.050 62.300 0.022 0.000 0.931 69 V CB 1.790 33.624 31.823 0.018 0.000 1.010 69 V HN -0.027 nan 8.190 nan 0.000 0.433 70 A N 4.942 127.796 122.820 0.058 0.000 2.359 70 A HA 0.794 5.114 4.320 -0.000 0.000 0.303 70 A C -0.217 177.445 177.584 0.130 0.000 1.066 70 A CA -0.850 51.230 52.037 0.073 0.000 0.730 70 A CB 1.065 20.113 19.000 0.080 0.000 1.211 70 A HN 1.542 nan 8.150 nan 0.000 0.439 71 I N 0.416 121.056 120.570 0.116 0.000 2.576 71 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 71 I C -0.399 175.922 176.117 0.340 0.000 1.126 71 I CA -0.091 61.324 61.300 0.191 0.000 1.362 71 I CB -0.352 37.702 38.000 0.090 0.000 1.419 71 I HN 0.515 nan 8.210 nan 0.000 0.533 72 F N 6.960 126.996 119.950 0.142 0.000 2.571 72 F HA 0.025 4.552 4.527 -0.000 0.000 0.384 72 F C 1.620 177.475 175.800 0.092 0.000 1.058 72 F CA 0.113 58.170 58.000 0.094 0.000 1.200 72 F CB 0.379 39.405 39.000 0.044 0.000 1.077 72 F HN 0.676 nan 8.300 nan 0.000 0.558 73 N N 4.282 122.822 118.700 -0.267 0.000 2.446 73 N HA 0.107 4.847 4.740 -0.000 0.000 0.179 73 N C 1.428 176.710 175.510 -0.380 0.000 1.054 73 N CA 0.667 53.309 53.050 -0.680 0.000 0.905 73 N CB 0.117 37.782 38.487 -1.370 0.000 0.973 73 N HN 0.740 nan 8.380 nan 0.000 0.448 74 A N 0.325 122.977 122.820 -0.281 0.000 3.292 74 A HA -0.378 3.942 4.320 -0.000 0.000 0.241 74 A C 1.961 179.459 177.584 -0.143 0.000 0.569 74 A CA 1.680 53.690 52.037 -0.045 0.000 1.149 74 A CB -2.519 16.539 19.000 0.097 0.000 1.321 74 A HN 0.824 nan 8.150 nan 0.000 0.679 75 A N -1.289 121.390 122.820 -0.235 0.000 2.172 75 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 75 A C 1.902 179.374 177.584 -0.188 0.000 1.154 75 A CA 2.681 54.603 52.037 -0.192 0.000 0.701 75 A CB -0.716 18.147 19.000 -0.228 0.000 0.789 75 A HN 2.001 nan 8.150 nan 0.000 0.465 76 T N -6.841 107.558 114.554 -0.259 0.000 3.186 76 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 76 T C 1.016 175.555 174.700 -0.268 0.000 0.915 76 T CA 0.972 62.940 62.100 -0.221 0.000 0.902 76 T CB -0.057 68.682 68.868 -0.215 0.000 1.192 76 T HN 1.783 nan 8.240 nan 0.000 0.563 77 G N 1.811 110.355 108.800 -0.427 0.000 2.289 77 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.280 77 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.280 77 G C -0.279 174.077 174.900 -0.905 0.000 1.089 77 G CA 0.539 45.305 45.100 -0.557 0.000 0.939 77 G HN 0.796 nan 8.290 nan 0.000 0.499 78 K N -1.657 117.975 120.400 -1.280 0.000 2.872 78 K HA 0.681 5.001 4.320 -0.000 0.000 0.291 78 K C -0.810 175.511 176.600 -0.464 0.000 1.000 78 K CA -0.053 55.805 56.287 -0.715 0.000 0.750 78 K CB 0.239 32.574 32.500 -0.276 0.000 1.415 78 K HN 1.198 nan 8.250 nan 0.000 0.361 79 A N 0.590 123.331 122.820 -0.132 0.000 2.294 79 A HA 0.597 4.917 4.320 -0.000 0.000 0.330 79 A C -0.997 176.628 177.584 0.069 0.000 1.133 79 A CA -0.145 51.914 52.037 0.037 0.000 0.836 79 A CB 0.828 19.875 19.000 0.078 0.000 1.190 79 A HN 0.530 nan 8.150 nan 0.000 0.492 80 D N 0.395 120.932 120.400 0.229 0.000 2.945 80 D HA 0.378 5.018 4.640 -0.000 0.000 0.340 80 D C 0.440 176.791 176.300 0.085 0.000 1.240 80 D CA -0.136 53.989 54.000 0.208 0.000 0.749 80 D CB 0.209 41.224 40.800 0.359 0.000 1.217 80 D HN 0.624 nan 8.370 nan 0.000 0.514 81 R N -1.078 119.409 120.500 -0.022 0.000 3.657 81 R HA -0.270 4.070 4.340 -0.000 0.000 0.533 81 R C 0.987 177.109 176.300 -0.297 0.000 0.241 81 R CA 1.796 57.810 56.100 -0.144 0.000 1.659 81 R CB -1.279 28.929 30.300 -0.154 0.000 0.920 81 R HN 0.158 nan 8.270 nan 0.000 0.599 82 V N -1.970 117.683 119.914 -0.434 0.000 3.110 82 V HA 0.340 4.460 4.120 -0.000 0.000 0.233 82 V C 1.006 176.570 176.094 -0.884 0.000 1.550 82 V CA 0.394 62.313 62.300 -0.635 0.000 1.186 82 V CB 0.307 31.742 31.823 -0.646 0.000 1.052 82 V HN 1.257 nan 8.190 nan 0.000 0.452 83 G N 0.813 109.074 108.800 -0.898 0.000 2.801 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 83 G C -0.669 173.614 174.900 -1.030 0.000 1.385 83 G CA 0.332 44.702 45.100 -1.218 0.000 0.894 83 G HN 0.497 nan 8.290 nan 0.000 0.562 84 F N -0.222 119.399 119.950 -0.549 0.000 2.651 84 F HA 0.634 5.161 4.527 -0.000 0.000 0.327 84 F C 0.284 176.320 175.800 0.394 0.000 1.133 84 F CA -1.145 56.859 58.000 0.007 0.000 1.076 84 F CB 2.011 40.998 39.000 -0.023 0.000 1.315 84 F HN 0.854 nan 8.300 nan 0.000 0.499 85 R N 2.697 123.572 120.500 0.625 0.000 3.559 85 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 85 R C -2.323 174.233 176.300 0.427 0.000 0.931 85 R CA -1.013 55.333 56.100 0.410 0.000 0.813 85 R CB 0.792 31.290 30.300 0.330 0.000 1.389 85 R HN 0.681 nan 8.270 nan 0.000 0.528 86 F N -0.483 119.520 119.950 0.089 0.000 3.132 86 F HA 0.171 4.698 4.527 -0.000 0.000 0.331 86 F C 0.530 176.340 175.800 0.016 0.000 1.108 86 F CA 0.198 58.227 58.000 0.049 0.000 0.858 86 F CB 0.459 39.496 39.000 0.060 0.000 1.420 86 F HN 0.634 nan 8.300 nan 0.000 0.454 87 E N 0.766 120.323 120.200 -1.072 0.000 2.057 87 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 87 E C 0.283 176.768 176.600 -0.191 0.000 0.969 87 E CA 1.018 57.064 56.400 -0.589 0.000 0.812 87 E CB -0.215 29.077 29.700 -0.680 0.000 0.777 87 E HN 0.542 nan 8.360 nan 0.000 0.455 88 D N 0.542 120.958 120.400 0.028 0.000 2.529 88 D HA 0.155 4.795 4.640 -0.000 0.000 0.273 88 D C 0.416 176.933 176.300 0.362 0.000 1.197 88 D CA -0.377 53.785 54.000 0.271 0.000 1.070 88 D CB 0.783 41.772 40.800 0.315 0.000 1.134 88 D HN 0.182 nan 8.370 nan 0.000 0.590 89 G N 0.524 109.434 108.800 0.183 0.000 2.576 89 G HA2 0.230 4.190 3.960 -0.000 0.000 0.291 89 G HA3 0.230 4.190 3.960 -0.000 0.000 0.291 89 G C -0.138 174.794 174.900 0.053 0.000 0.782 89 G CA 0.205 45.366 45.100 0.102 0.000 1.886 89 G HN 0.429 nan 8.290 nan 0.000 0.493 90 K N 1.823 122.253 120.400 0.050 0.000 2.535 90 K HA 0.052 4.372 4.320 -0.000 0.000 0.310 90 K C 0.753 177.312 176.600 -0.069 0.000 1.178 90 K CA -0.678 55.538 56.287 -0.119 0.000 1.052 90 K CB 1.140 33.385 32.500 -0.425 0.000 1.364 90 K HN 0.315 nan 8.250 nan 0.000 0.475 91 K N 1.175 121.519 120.400 -0.092 0.000 2.049 91 K HA -0.163 4.157 4.320 -0.000 0.000 0.219 91 K C -0.274 176.349 176.600 0.038 0.000 1.056 91 K CA 2.197 58.408 56.287 -0.125 0.000 0.946 91 K CB -0.151 32.136 32.500 -0.355 0.000 0.723 91 K HN 0.421 nan 8.250 nan 0.000 0.453 92 V N 0.676 120.599 119.914 0.016 0.000 3.607 92 V HA -0.275 3.845 4.120 -0.000 0.000 0.511 92 V C -0.420 175.878 176.094 0.339 0.000 0.682 92 V CA 1.058 63.424 62.300 0.111 0.000 2.061 92 V CB -0.842 31.022 31.823 0.068 0.000 2.480 92 V HN 0.441 nan 8.190 nan 0.000 0.511 93 R N 4.656 125.304 120.500 0.247 0.000 2.410 93 R HA 0.758 5.098 4.340 -0.000 0.000 0.288 93 R C -0.412 175.938 176.300 0.084 0.000 1.051 93 R CA -0.339 55.819 56.100 0.098 0.000 1.021 93 R CB 1.025 31.263 30.300 -0.103 0.000 1.032 93 R HN 0.726 nan 8.270 nan 0.000 0.481 94 F N -0.205 119.709 119.950 -0.059 0.000 2.557 94 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 94 F C -0.744 175.014 175.800 -0.071 0.000 1.141 94 F CA -1.825 56.165 58.000 -0.017 0.000 0.922 94 F CB 0.540 39.590 39.000 0.083 0.000 1.194 94 F HN 0.268 nan 8.300 nan 0.000 0.443 95 F N 2.897 122.930 119.950 0.139 0.000 2.640 95 F HA 0.197 4.724 4.527 -0.000 0.000 0.329 95 F C 1.111 176.983 175.800 0.120 0.000 1.224 95 F CA 0.344 58.371 58.000 0.045 0.000 1.373 95 F CB 0.435 39.459 39.000 0.041 0.000 1.129 95 F HN 0.410 nan 8.300 nan 0.000 0.610 96 K N -0.011 120.552 120.400 0.271 0.000 2.267 96 K HA 0.333 4.653 4.320 -0.000 0.000 0.236 96 K C 0.892 177.584 176.600 0.153 0.000 1.030 96 K CA 0.501 56.898 56.287 0.184 0.000 0.930 96 K CB 1.091 33.639 32.500 0.080 0.000 1.182 96 K HN 0.716 nan 8.250 nan 0.000 0.474 97 S N -0.455 115.309 115.700 0.107 0.000 2.083 97 S HA -0.340 4.130 4.470 -0.000 0.000 0.220 97 S C 0.641 175.277 174.600 0.059 0.000 1.119 97 S CA 2.328 60.565 58.200 0.063 0.000 1.692 97 S CB -1.580 61.638 63.200 0.030 0.000 2.260 97 S HN 0.801 nan 8.310 nan 0.000 0.584 98 N N 0.195 118.945 118.700 0.083 0.000 2.166 98 N HA 0.414 5.154 4.740 -0.000 0.000 0.213 98 N C 0.385 175.952 175.510 0.095 0.000 1.222 98 N CA 0.601 53.688 53.050 0.062 0.000 0.900 98 N CB 0.307 38.808 38.487 0.022 0.000 1.055 98 N HN 0.883 nan 8.380 nan 0.000 0.515 99 S N -0.173 115.635 115.700 0.180 0.000 3.581 99 S HA -0.216 4.254 4.470 -0.000 0.000 0.354 99 S C 0.853 175.561 174.600 0.180 0.000 1.059 99 S CA 1.016 59.334 58.200 0.197 0.000 1.060 99 S CB -1.601 61.593 63.200 -0.011 0.000 0.908 99 S HN 0.507 nan 8.310 nan 0.000 0.475 100 E N 1.202 121.544 120.200 0.238 0.000 2.333 100 E HA -0.058 4.292 4.350 -0.000 0.000 0.200 100 E C 0.619 177.379 176.600 0.267 0.000 1.010 100 E CA 1.227 57.751 56.400 0.205 0.000 0.841 100 E CB -0.420 29.375 29.700 0.158 0.000 0.757 100 E HN 0.669 nan 8.360 nan 0.000 0.508 101 T N 0.593 115.366 114.554 0.365 0.000 3.032 101 T HA -0.259 4.091 4.350 -0.000 0.000 0.453 101 T C 0.279 175.160 174.700 0.302 0.000 0.774 101 T CA 0.534 62.844 62.100 0.351 0.000 2.352 101 T CB -1.711 67.302 68.868 0.242 0.000 1.663 101 T HN 0.376 nan 8.240 nan 0.000 0.599 102 I N 0.000 120.758 120.570 0.314 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.466 61.300 0.276 0.000 1.566 102 I CB 0.000 38.074 38.000 0.123 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494