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 2qbg_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 0.000 177.533 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.877 52.037 -0.266 0.000 0.836 1 A CB 0.000 18.552 19.000 -0.747 0.000 0.831 2 A N 0.826 123.704 122.820 0.097 0.000 2.407 2 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 2 A C 0.988 178.752 177.584 0.299 0.000 1.082 2 A CA 0.029 52.154 52.037 0.145 0.000 0.785 2 A CB 0.349 19.402 19.000 0.088 0.000 1.020 2 A HN 0.559 nan 8.150 nan 0.000 0.489 3 K N 0.394 120.926 120.400 0.220 0.000 2.352 3 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 3 K C -0.438 176.202 176.600 0.067 0.000 1.038 3 K CA 0.560 56.943 56.287 0.160 0.000 1.023 3 K CB 0.285 32.866 32.500 0.135 0.000 0.840 3 K HN 0.588 nan 8.250 nan 0.000 0.519 4 I N 2.516 123.127 120.570 0.068 0.000 2.493 4 I HA 0.240 4.410 4.170 -0.000 0.000 0.279 4 I C 0.040 176.184 176.117 0.045 0.000 1.045 4 I CA -0.623 60.705 61.300 0.048 0.000 1.106 4 I CB 1.070 39.093 38.000 0.038 0.000 1.216 4 I HN -0.079 nan 8.210 nan 0.000 0.459 5 R N 3.161 123.686 120.500 0.042 0.000 2.668 5 R HA 0.331 4.671 4.340 -0.000 0.000 0.268 5 R C 1.204 177.520 176.300 0.028 0.000 1.232 5 R CA -0.500 55.622 56.100 0.036 0.000 1.166 5 R CB 0.762 31.081 30.300 0.032 0.000 1.179 5 R HN 0.525 nan 8.270 nan 0.000 0.606 6 R N 0.960 121.473 120.500 0.023 0.000 2.277 6 R HA -0.127 4.213 4.340 -0.000 0.000 0.199 6 R C -0.298 176.013 176.300 0.018 0.000 1.020 6 R CA 1.630 57.740 56.100 0.018 0.000 0.911 6 R CB -0.755 29.554 30.300 0.014 0.000 0.725 6 R HN 0.573 nan 8.270 nan 0.000 0.483 7 D N 1.062 121.472 120.400 0.017 0.000 2.385 7 D HA 0.103 4.743 4.640 -0.000 0.000 0.260 7 D C -0.839 175.477 176.300 0.026 0.000 1.326 7 D CA 0.570 54.580 54.000 0.018 0.000 1.023 7 D CB 0.444 41.253 40.800 0.015 0.000 1.083 7 D HN 0.233 nan 8.370 nan 0.000 0.517 8 D N 0.638 121.056 120.400 0.029 0.000 2.846 8 D HA 0.387 5.027 4.640 -0.000 0.000 0.273 8 D C -0.534 175.791 176.300 0.041 0.000 1.145 8 D CA -0.600 53.426 54.000 0.044 0.000 1.091 8 D CB 0.894 41.723 40.800 0.048 0.000 1.364 8 D HN 0.065 nan 8.370 nan 0.000 0.613 9 E N 1.061 121.295 120.200 0.057 0.000 3.117 9 E HA 0.368 4.718 4.350 -0.000 0.000 0.262 9 E C -1.260 175.367 176.600 0.044 0.000 1.202 9 E CA -0.549 55.880 56.400 0.048 0.000 0.853 9 E CB 0.406 30.165 29.700 0.099 0.000 1.426 9 E HN 0.281 nan 8.360 nan 0.000 0.387 10 V N 1.123 121.038 119.914 0.001 0.000 2.881 10 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 10 V C 1.061 177.105 176.094 -0.082 0.000 1.070 10 V CA -0.540 61.755 62.300 -0.009 0.000 1.074 10 V CB 1.333 33.149 31.823 -0.010 0.000 1.012 10 V HN 0.608 nan 8.190 nan 0.000 0.482 11 I N 1.803 122.332 120.570 -0.067 0.000 3.172 11 I HA 0.268 4.438 4.170 -0.000 0.000 0.278 11 I C 0.505 176.565 176.117 -0.094 0.000 1.174 11 I CA 0.950 62.160 61.300 -0.150 0.000 1.445 11 I CB 0.978 38.946 38.000 -0.054 0.000 1.175 11 I HN 0.742 nan 8.210 nan 0.000 0.447 12 V N 1.284 121.172 119.914 -0.044 0.000 3.393 12 V HA -0.266 3.854 4.120 -0.000 0.000 0.487 12 V C -0.229 175.851 176.094 -0.023 0.000 0.682 12 V CA 0.250 62.531 62.300 -0.032 0.000 2.033 12 V CB -0.900 30.897 31.823 -0.043 0.000 2.477 12 V HN 0.318 nan 8.190 nan 0.000 0.503 13 L N 2.520 123.735 121.223 -0.013 0.000 3.410 13 L HA 0.457 4.797 4.340 -0.000 0.000 0.309 13 L C 0.520 177.386 176.870 -0.007 0.000 1.254 13 L CA 0.940 55.776 54.840 -0.008 0.000 1.048 13 L CB 1.010 43.068 42.059 -0.000 0.000 1.442 13 L HN 0.791 nan 8.230 nan 0.000 0.615 14 T N -0.531 114.018 114.554 -0.009 0.000 2.923 14 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 14 T C 0.888 175.582 174.700 -0.009 0.000 0.995 14 T CA 0.146 62.242 62.100 -0.007 0.000 0.985 14 T CB 1.070 69.935 68.868 -0.006 0.000 1.114 14 T HN 0.275 nan 8.240 nan 0.000 0.548 15 G N 1.218 110.013 108.800 -0.007 0.000 2.785 15 G HA2 0.279 4.239 3.960 -0.000 0.000 0.256 15 G HA3 0.279 4.239 3.960 -0.000 0.000 0.256 15 G C 0.418 175.312 174.900 -0.010 0.000 1.248 15 G CA -0.004 45.092 45.100 -0.008 0.000 0.914 15 G HN 0.874 nan 8.290 nan 0.000 0.580 16 K N -0.898 119.496 120.400 -0.010 0.000 2.844 16 K HA -0.217 4.103 4.320 -0.000 0.000 0.177 16 K C 0.674 177.263 176.600 -0.017 0.000 0.804 16 K CA 2.121 58.401 56.287 -0.012 0.000 0.458 16 K CB -1.535 30.958 32.500 -0.011 0.000 0.759 16 K HN 0.599 nan 8.250 nan 0.000 0.761 17 D N 2.900 123.287 120.400 -0.020 0.000 2.662 17 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 17 D C 1.207 177.489 176.300 -0.031 0.000 1.093 17 D CA 0.177 54.160 54.000 -0.028 0.000 1.075 17 D CB 0.408 41.189 40.800 -0.031 0.000 1.122 17 D HN 0.163 nan 8.370 nan 0.000 0.475 18 K N 0.923 121.307 120.400 -0.026 0.000 1.998 18 K HA -0.031 4.289 4.320 -0.000 0.000 0.224 18 K C 1.235 177.813 176.600 -0.035 0.000 1.006 18 K CA 0.625 56.897 56.287 -0.025 0.000 1.051 18 K CB -0.746 31.743 32.500 -0.018 0.000 0.803 18 K HN 0.327 nan 8.250 nan 0.000 0.450 19 G N 2.635 111.414 108.800 -0.036 0.000 3.003 19 G HA2 0.060 4.020 3.960 -0.000 0.000 0.266 19 G HA3 0.060 4.020 3.960 -0.000 0.000 0.266 19 G C 0.296 175.148 174.900 -0.081 0.000 0.755 19 G CA 0.063 45.133 45.100 -0.050 0.000 2.061 19 G HN 0.191 nan 8.290 nan 0.000 0.599 20 K N 0.333 120.676 120.400 -0.095 0.000 2.415 20 K HA 0.757 5.077 4.320 -0.000 0.000 0.275 20 K C 0.583 177.070 176.600 -0.187 0.000 1.019 20 K CA -0.649 55.567 56.287 -0.117 0.000 1.173 20 K CB 0.946 33.396 32.500 -0.084 0.000 1.602 20 K HN 0.249 nan 8.250 nan 0.000 0.717 21 R N -1.905 118.492 120.500 -0.172 0.000 2.825 21 R HA 0.476 4.816 4.340 -0.000 0.000 0.274 21 R C -1.447 174.772 176.300 -0.135 0.000 1.026 21 R CA -0.251 55.720 56.100 -0.215 0.000 0.867 21 R CB 1.505 31.587 30.300 -0.364 0.000 1.268 21 R HN 0.840 nan 8.270 nan 0.000 0.491 22 G N 1.442 110.175 108.800 -0.111 0.000 2.328 22 G HA2 0.218 4.178 3.960 -0.000 0.000 0.299 22 G HA3 0.218 4.178 3.960 -0.000 0.000 0.299 22 G C -1.981 172.896 174.900 -0.039 0.000 1.435 22 G CA -1.033 44.028 45.100 -0.066 0.000 0.865 22 G HN 0.201 nan 8.290 nan 0.000 0.601 23 K N 0.286 120.672 120.400 -0.023 0.000 2.258 23 K HA 0.520 4.840 4.320 -0.000 0.000 0.284 23 K C 0.353 176.949 176.600 -0.006 0.000 1.051 23 K CA -0.457 55.826 56.287 -0.007 0.000 0.923 23 K CB 1.685 34.184 32.500 -0.002 0.000 1.046 23 K HN 0.376 nan 8.250 nan 0.000 0.474 24 V N 5.526 125.441 119.914 0.001 0.000 2.409 24 V HA -0.065 4.055 4.120 -0.000 0.000 0.270 24 V C 1.375 177.471 176.094 0.003 0.000 1.019 24 V CA 0.286 62.587 62.300 0.002 0.000 1.066 24 V CB -0.020 31.808 31.823 0.009 0.000 1.021 24 V HN 0.711 nan 8.190 nan 0.000 0.476 25 K N 3.757 124.157 120.400 -0.000 0.000 2.103 25 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 25 K C 0.485 177.087 176.600 0.003 0.000 1.048 25 K CA 1.542 57.830 56.287 0.001 0.000 0.930 25 K CB -0.010 32.489 32.500 -0.002 0.000 0.716 25 K HN 0.989 nan 8.250 nan 0.000 0.444 26 N N -1.797 116.906 118.700 0.004 0.000 3.186 26 N HA 0.029 4.769 4.740 -0.000 0.000 0.230 26 N C -1.494 174.020 175.510 0.007 0.000 1.062 26 N CA -0.553 52.500 53.050 0.006 0.000 1.084 26 N CB 1.306 39.796 38.487 0.005 0.000 1.662 26 N HN -0.212 nan 8.380 nan 0.000 0.627 27 V N 3.715 123.635 119.914 0.010 0.000 2.427 27 V HA 0.341 4.461 4.120 -0.000 0.000 0.268 27 V C 0.008 176.108 176.094 0.009 0.000 1.046 27 V CA -0.160 62.147 62.300 0.011 0.000 0.970 27 V CB 0.244 32.077 31.823 0.016 0.000 1.001 27 V HN 0.573 nan 8.190 nan 0.000 0.476 28 L N 5.774 127.002 121.223 0.007 0.000 2.418 28 L HA 0.355 4.695 4.340 -0.000 0.000 0.265 28 L C 1.668 178.542 176.870 0.006 0.000 1.143 28 L CA -0.285 54.559 54.840 0.006 0.000 0.809 28 L CB 1.440 43.502 42.059 0.005 0.000 1.124 28 L HN 0.725 nan 8.230 nan 0.000 0.456 29 S N -0.360 115.343 115.700 0.005 0.000 2.447 29 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 29 S C 1.840 176.442 174.600 0.004 0.000 1.006 29 S CA 1.015 59.218 58.200 0.005 0.000 0.957 29 S CB -0.076 63.126 63.200 0.003 0.000 0.773 29 S HN 0.711 nan 8.310 nan 0.000 0.507 30 S N 0.552 116.255 115.700 0.004 0.000 2.440 30 S HA 0.053 4.523 4.470 -0.000 0.000 0.240 30 S C 1.687 176.290 174.600 0.004 0.000 1.014 30 S CA 0.954 59.156 58.200 0.004 0.000 0.980 30 S CB -0.447 62.755 63.200 0.003 0.000 0.775 30 S HN 0.848 nan 8.310 nan 0.000 0.499 31 G N 0.552 109.356 108.800 0.006 0.000 2.138 31 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.193 31 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.193 31 G C -0.240 174.664 174.900 0.008 0.000 0.998 31 G CA -0.181 44.923 45.100 0.007 0.000 0.668 31 G HN 0.490 nan 8.290 nan 0.000 0.516 32 K N -0.693 119.711 120.400 0.007 0.000 2.433 32 K HA 0.845 5.165 4.320 -0.000 0.000 0.252 32 K C -0.010 176.594 176.600 0.006 0.000 1.015 32 K CA -0.600 55.690 56.287 0.006 0.000 0.860 32 K CB 3.028 35.530 32.500 0.004 0.000 1.359 32 K HN 0.699 nan 8.250 nan 0.000 0.452 33 V N -2.283 117.634 119.914 0.005 0.000 3.126 33 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 33 V C -0.820 175.275 176.094 0.001 0.000 1.138 33 V CA -0.992 61.310 62.300 0.005 0.000 1.034 33 V CB 1.619 33.447 31.823 0.007 0.000 1.075 33 V HN 0.682 nan 8.190 nan 0.000 0.442 34 I N 2.062 122.632 120.570 0.000 0.000 2.502 34 I HA 0.403 4.573 4.170 -0.000 0.000 0.276 34 I C -0.476 175.638 176.117 -0.006 0.000 1.057 34 I CA -0.712 60.587 61.300 -0.003 0.000 1.163 34 I CB 1.499 39.498 38.000 -0.002 0.000 1.288 34 I HN 0.431 nan 8.210 nan 0.000 0.479 35 V N 4.594 124.502 119.914 -0.010 0.000 2.614 35 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 35 V C 0.767 176.850 176.094 -0.018 0.000 1.049 35 V CA -0.544 61.747 62.300 -0.016 0.000 1.038 35 V CB 1.143 32.952 31.823 -0.024 0.000 0.980 35 V HN 0.703 nan 8.190 nan 0.000 0.481 36 E N 2.840 123.028 120.200 -0.019 0.000 2.465 36 E HA 0.217 4.567 4.350 -0.000 0.000 0.260 36 E C 1.176 177.761 176.600 -0.025 0.000 0.980 36 E CA 0.714 57.103 56.400 -0.020 0.000 0.927 36 E CB 0.293 29.982 29.700 -0.019 0.000 0.934 36 E HN 1.108 nan 8.360 nan 0.000 0.459 37 G N 4.403 113.189 108.800 -0.022 0.000 2.424 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.294 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.294 37 G C 0.338 175.221 174.900 -0.029 0.000 0.939 37 G CA 0.657 45.742 45.100 -0.025 0.000 1.143 37 G HN 0.552 nan 8.290 nan 0.000 0.507 38 I N -1.039 119.515 120.570 -0.027 0.000 4.288 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.331 38 I C 0.899 177.001 176.117 -0.024 0.000 1.322 38 I CA -0.089 61.193 61.300 -0.030 0.000 1.149 38 I CB 0.594 38.575 38.000 -0.031 0.000 1.112 38 I HN 0.208 nan 8.210 nan 0.000 0.403 39 N N 0.230 118.918 118.700 -0.019 0.000 2.605 39 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 39 N C -1.145 174.357 175.510 -0.013 0.000 1.625 39 N CA -0.254 52.787 53.050 -0.015 0.000 0.862 39 N CB 0.215 38.695 38.487 -0.011 0.000 1.415 39 N HN -0.101 nan 8.380 nan 0.000 0.513 40 L N 0.422 121.636 121.223 -0.016 0.000 2.483 40 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 40 L C 0.427 177.289 176.870 -0.014 0.000 1.220 40 L CA 0.135 54.965 54.840 -0.017 0.000 0.833 40 L CB 0.507 42.553 42.059 -0.020 0.000 1.102 40 L HN 0.133 nan 8.230 nan 0.000 0.490 41 V N -0.685 119.220 119.914 -0.016 0.000 2.655 41 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 41 V C -0.425 175.653 176.094 -0.026 0.000 1.082 41 V CA -1.319 60.973 62.300 -0.012 0.000 0.899 41 V CB 1.473 33.296 31.823 0.000 0.000 1.014 41 V HN 0.534 nan 8.190 nan 0.000 0.429 42 K N 3.594 123.970 120.400 -0.040 0.000 2.250 42 K HA 0.188 4.508 4.320 -0.000 0.000 0.277 42 K C 0.043 176.573 176.600 -0.117 0.000 1.091 42 K CA 0.475 56.701 56.287 -0.101 0.000 1.046 42 K CB 0.026 32.452 32.500 -0.123 0.000 0.982 42 K HN 0.717 nan 8.250 nan 0.000 0.429 43 K N 3.982 124.322 120.400 -0.099 0.000 2.253 43 K HA 0.103 4.423 4.320 -0.000 0.000 0.277 43 K C -1.037 175.521 176.600 -0.070 0.000 1.053 43 K CA -0.722 55.551 56.287 -0.025 0.000 0.892 43 K CB 0.405 32.907 32.500 0.003 0.000 1.102 43 K HN 0.560 nan 8.250 nan 0.000 0.469 44 H N 2.663 121.731 119.070 -0.003 0.000 3.205 44 H HA 0.047 4.603 4.556 -0.000 0.000 0.262 44 H C 0.175 175.501 175.328 -0.002 0.000 1.333 44 H CA 0.056 56.102 56.048 -0.003 0.000 1.499 44 H CB 0.028 29.788 29.762 -0.003 0.000 1.609 44 H HN 0.344 nan 8.280 nan 0.000 0.498 45 Q N 3.324 123.161 119.800 0.062 0.000 2.262 45 Q HA -0.006 4.334 4.340 -0.000 0.000 0.272 45 Q C 0.015 176.040 176.000 0.043 0.000 1.076 45 Q CA -0.264 55.563 55.803 0.041 0.000 0.905 45 Q CB 0.466 29.212 28.738 0.014 0.000 1.182 45 Q HN 0.502 nan 8.270 nan 0.000 0.390 46 K N 6.483 126.906 120.400 0.039 0.000 2.249 46 K HA 0.248 4.569 4.320 -0.000 0.000 0.280 46 K C -1.999 174.612 176.600 0.019 0.000 1.033 46 K CA -1.526 54.779 56.287 0.029 0.000 0.946 46 K CB 0.661 33.174 32.500 0.022 0.000 1.005 46 K HN 0.518 nan 8.250 nan 0.000 0.469 47 P HA -0.094 nan 4.420 nan 0.000 0.302 47 P C -0.370 176.935 177.300 0.008 0.000 1.301 47 P CA -0.222 62.884 63.100 0.011 0.000 0.770 47 P CB 0.398 32.103 31.700 0.009 0.000 1.458 48 V N -1.010 118.908 119.914 0.006 0.000 4.390 48 V HA 0.158 4.278 4.120 -0.000 0.000 0.446 48 V C -2.666 173.431 176.094 0.004 0.000 1.402 48 V CA -1.237 61.066 62.300 0.005 0.000 2.190 48 V CB 0.348 32.173 31.823 0.005 0.000 0.650 48 V HN 0.283 nan 8.190 nan 0.000 0.509 49 P HA 0.067 nan 4.420 nan 0.000 0.148 49 P C 0.053 177.354 177.300 0.002 0.000 0.756 49 P CA 1.672 64.774 63.100 0.003 0.000 1.236 49 P CB -0.325 31.377 31.700 0.003 0.000 1.438 50 A N 3.294 126.115 122.820 0.002 0.000 2.012 50 A HA 0.332 4.652 4.320 -0.000 0.000 0.237 50 A C -0.190 177.395 177.584 0.002 0.000 1.940 50 A CA -0.590 51.448 52.037 0.002 0.000 1.903 50 A CB -0.882 18.119 19.000 0.002 0.000 0.745 50 A HN 0.272 nan 8.150 nan 0.000 0.926 51 L N -1.007 120.217 121.223 0.002 0.000 0.587 51 L HA -0.309 4.031 4.340 -0.000 0.000 0.356 51 L C 0.670 177.541 176.870 0.001 0.000 0.984 51 L CA 1.064 55.905 54.840 0.001 0.000 1.223 51 L CB -0.702 41.358 42.059 0.001 0.000 0.012 51 L HN 1.656 nan 8.230 nan 0.000 0.092 52 N N -0.156 118.545 118.700 0.001 0.000 2.696 52 N HA -0.194 4.546 4.740 -0.000 0.000 0.271 52 N C 0.190 175.701 175.510 0.002 0.000 0.997 52 N CA 1.344 54.395 53.050 0.001 0.000 0.801 52 N CB -0.772 37.716 38.487 0.001 0.000 0.913 52 N HN 0.728 nan 8.380 nan 0.000 0.557 53 Q N -2.031 117.771 119.800 0.002 0.000 2.227 53 Q HA 0.256 4.596 4.340 -0.000 0.000 0.332 53 Q C -2.023 173.979 176.000 0.004 0.000 0.878 53 Q CA -1.160 54.645 55.803 0.003 0.000 1.120 53 Q CB 0.573 29.314 28.738 0.004 0.000 1.315 53 Q HN 0.367 nan 8.270 nan 0.000 0.414 54 P HA -0.073 nan 4.420 nan 0.000 0.215 54 P C 0.919 178.222 177.300 0.005 0.000 1.157 54 P CA 2.217 65.319 63.100 0.003 0.000 0.868 54 P CB 0.211 31.911 31.700 0.001 0.000 0.788 55 G N -0.641 108.162 108.800 0.006 0.000 2.503 55 G HA2 0.237 4.197 3.960 -0.000 0.000 0.235 55 G HA3 0.237 4.197 3.960 -0.000 0.000 0.235 55 G C 0.217 175.121 174.900 0.006 0.000 1.179 55 G CA -0.013 45.093 45.100 0.010 0.000 0.944 55 G HN 0.758 nan 8.290 nan 0.000 0.580 56 G N -1.433 107.373 108.800 0.011 0.000 2.828 56 G HA2 0.247 4.207 3.960 -0.000 0.000 0.463 56 G HA3 0.247 4.207 3.960 -0.000 0.000 0.463 56 G C 0.041 174.931 174.900 -0.016 0.000 1.394 56 G CA 0.208 45.307 45.100 -0.001 0.000 0.862 56 G HN 1.724 nan 8.290 nan 0.000 0.540 57 I N -0.856 119.682 120.570 -0.054 0.000 2.677 57 I HA 0.626 4.796 4.170 -0.000 0.000 0.305 57 I C 0.466 176.534 176.117 -0.082 0.000 0.988 57 I CA -1.027 60.203 61.300 -0.115 0.000 1.260 57 I CB 1.553 39.428 38.000 -0.210 0.000 1.410 57 I HN 0.408 nan 8.210 nan 0.000 0.523 58 V N 3.200 123.062 119.914 -0.086 0.000 2.777 58 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 58 V C -0.478 175.582 176.094 -0.056 0.000 1.112 58 V CA -0.660 61.607 62.300 -0.055 0.000 0.917 58 V CB 1.858 33.662 31.823 -0.032 0.000 1.018 58 V HN 0.763 nan 8.190 nan 0.000 0.426 59 E N 3.436 123.608 120.200 -0.047 0.000 1.986 59 E HA 0.390 4.740 4.350 -0.000 0.000 0.264 59 E C -0.274 176.310 176.600 -0.027 0.000 1.023 59 E CA -0.321 56.055 56.400 -0.040 0.000 0.834 59 E CB 0.699 30.375 29.700 -0.039 0.000 1.111 59 E HN 0.542 nan 8.360 nan 0.000 0.417 60 K N 1.694 122.081 120.400 -0.022 0.000 2.632 60 K HA 0.214 4.534 4.320 -0.000 0.000 0.267 60 K C 0.553 177.145 176.600 -0.013 0.000 1.028 60 K CA -0.515 55.763 56.287 -0.015 0.000 1.045 60 K CB 0.581 33.075 32.500 -0.010 0.000 1.400 60 K HN 0.239 nan 8.250 nan 0.000 0.522 61 E N -0.571 119.623 120.200 -0.010 0.000 4.452 61 E HA 0.267 4.617 4.350 -0.000 0.000 0.538 61 E C 0.048 176.644 176.600 -0.006 0.000 0.919 61 E CA 0.543 56.937 56.400 -0.009 0.000 3.456 61 E CB 0.031 29.726 29.700 -0.008 0.000 2.092 61 E HN 0.577 nan 8.360 nan 0.000 0.530 62 A N -1.585 121.232 122.820 -0.005 0.000 2.025 62 A HA 0.465 4.785 4.320 -0.000 0.000 0.162 62 A C -0.334 177.249 177.584 -0.002 0.000 1.995 62 A CA 0.824 52.860 52.037 -0.002 0.000 1.547 62 A CB -0.400 18.599 19.000 -0.003 0.000 1.629 62 A HN 1.154 nan 8.150 nan 0.000 0.309 63 A N -0.721 122.097 122.820 -0.003 0.000 2.109 63 A HA 0.106 4.426 4.320 -0.000 0.000 0.556 63 A C -0.359 177.224 177.584 -0.002 0.000 0.434 63 A CA 0.811 52.847 52.037 -0.002 0.000 0.334 63 A CB -1.786 17.215 19.000 -0.000 0.000 3.228 63 A HN 2.028 nan 8.150 nan 0.000 0.445 64 I N 2.139 122.707 120.570 -0.003 0.000 2.822 64 I HA 0.477 4.647 4.170 -0.000 0.000 0.312 64 I C 0.624 176.741 176.117 0.000 0.000 1.011 64 I CA -0.724 60.575 61.300 -0.002 0.000 1.105 64 I CB 1.354 39.351 38.000 -0.005 0.000 1.291 64 I HN 0.731 nan 8.210 nan 0.000 0.474 65 Q N 3.607 123.408 119.800 0.001 0.000 2.339 65 Q HA -0.046 4.294 4.340 -0.000 0.000 0.308 65 Q C 1.304 177.306 176.000 0.005 0.000 1.097 65 Q CA 0.445 56.250 55.803 0.004 0.000 1.007 65 Q CB 0.522 29.262 28.738 0.004 0.000 1.051 65 Q HN 0.748 nan 8.270 nan 0.000 0.381 66 V N 3.839 123.758 119.914 0.008 0.000 2.439 66 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 66 V C 2.125 178.226 176.094 0.012 0.000 1.074 66 V CA 2.760 65.067 62.300 0.011 0.000 1.076 66 V CB -0.321 31.512 31.823 0.016 0.000 0.664 66 V HN 0.937 nan 8.190 nan 0.000 0.461 67 S N -0.330 115.378 115.700 0.012 0.000 2.453 67 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 67 S C 1.659 176.264 174.600 0.008 0.000 1.005 67 S CA 1.248 59.456 58.200 0.012 0.000 0.949 67 S CB -0.766 62.441 63.200 0.012 0.000 0.774 67 S HN 0.665 nan 8.310 nan 0.000 0.510 68 N N 1.687 120.390 118.700 0.005 0.000 2.585 68 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 68 N C 0.638 176.147 175.510 -0.001 0.000 1.102 68 N CA 0.937 53.988 53.050 0.001 0.000 0.920 68 N CB -0.020 38.466 38.487 -0.001 0.000 0.963 68 N HN 0.703 nan 8.380 nan 0.000 0.447 69 V N -4.070 115.845 119.914 0.001 0.000 3.181 69 V HA 0.984 5.104 4.120 -0.000 0.000 0.314 69 V C -0.794 175.304 176.094 0.006 0.000 1.173 69 V CA -1.198 61.102 62.300 -0.001 0.000 1.052 69 V CB 1.733 33.553 31.823 -0.005 0.000 1.123 69 V HN -0.038 nan 8.190 nan 0.000 0.454 70 A N 1.695 124.520 122.820 0.009 0.000 2.540 70 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 70 A C -0.521 177.079 177.584 0.026 0.000 1.056 70 A CA -0.553 51.493 52.037 0.016 0.000 0.700 70 A CB 1.155 20.163 19.000 0.013 0.000 1.280 70 A HN 1.895 nan 8.150 nan 0.000 0.398 71 I N -0.472 120.113 120.570 0.024 0.000 2.683 71 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 71 I C -0.368 175.741 176.117 -0.013 0.000 1.175 71 I CA -0.014 61.305 61.300 0.031 0.000 1.429 71 I CB 0.124 38.166 38.000 0.069 0.000 1.371 71 I HN 0.496 nan 8.210 nan 0.000 0.569 72 F N 6.756 126.600 119.950 -0.178 0.000 2.466 72 F HA 0.146 4.673 4.527 -0.000 0.000 0.363 72 F C 1.499 177.043 175.800 -0.425 0.000 1.109 72 F CA -0.875 56.986 58.000 -0.233 0.000 1.161 72 F CB 0.154 39.074 39.000 -0.133 0.000 1.117 72 F HN 0.723 nan 8.300 nan 0.000 0.539 73 N N 4.801 122.975 118.700 -0.877 0.000 2.381 73 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 73 N C 1.543 176.636 175.510 -0.694 0.000 1.025 73 N CA 1.150 53.393 53.050 -1.345 0.000 0.888 73 N CB 0.081 37.846 38.487 -1.203 0.000 0.965 73 N HN 0.748 nan 8.380 nan 0.000 0.438 74 A N 0.061 122.377 122.820 -0.839 0.000 2.066 74 A HA -0.402 3.918 4.320 -0.000 0.000 0.231 74 A C 2.086 179.457 177.584 -0.355 0.000 0.465 74 A CA 2.215 53.908 52.037 -0.573 0.000 1.110 74 A CB -2.594 16.294 19.000 -0.185 0.000 1.434 74 A HN 0.969 nan 8.150 nan 0.000 0.706 75 A N -1.416 121.267 122.820 -0.229 0.000 1.948 75 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 75 A C 2.295 179.792 177.584 -0.145 0.000 1.177 75 A CA 3.339 55.309 52.037 -0.113 0.000 0.636 75 A CB -0.954 18.039 19.000 -0.011 0.000 0.815 75 A HN 2.141 nan 8.150 nan 0.000 0.449 76 T N -5.588 108.826 114.554 -0.233 0.000 3.040 76 T HA 0.437 4.787 4.350 -0.000 0.000 0.266 76 T C 1.033 175.576 174.700 -0.261 0.000 1.005 76 T CA 1.058 63.043 62.100 -0.192 0.000 0.906 76 T CB 0.067 68.846 68.868 -0.148 0.000 1.082 76 T HN 1.892 nan 8.240 nan 0.000 0.531 77 G N 1.711 110.216 108.800 -0.492 0.000 2.353 77 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.294 77 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.294 77 G C -0.167 174.468 174.900 -0.442 0.000 1.077 77 G CA 0.448 45.170 45.100 -0.629 0.000 1.098 77 G HN 0.716 nan 8.290 nan 0.000 0.511 78 K N -1.502 118.500 120.400 -0.663 0.000 2.214 78 K HA 0.790 5.110 4.320 -0.000 0.000 0.259 78 K C -0.589 175.919 176.600 -0.153 0.000 0.675 78 K CA 0.212 56.430 56.287 -0.114 0.000 0.540 78 K CB 0.258 32.714 32.500 -0.074 0.000 1.349 78 K HN 1.226 nan 8.250 nan 0.000 0.369 79 A N 0.529 123.302 122.820 -0.079 0.000 2.354 79 A HA 0.683 5.003 4.320 -0.000 0.000 0.321 79 A C -1.122 176.390 177.584 -0.121 0.000 1.125 79 A CA -0.088 51.887 52.037 -0.104 0.000 0.799 79 A CB 1.130 20.120 19.000 -0.016 0.000 1.293 79 A HN 0.505 nan 8.150 nan 0.000 0.452 80 D N 0.217 120.550 120.400 -0.111 0.000 3.216 80 D HA 0.268 4.908 4.640 -0.000 0.000 0.348 80 D C 0.520 176.837 176.300 0.029 0.000 1.407 80 D CA -0.091 53.898 54.000 -0.019 0.000 0.744 80 D CB 0.069 40.886 40.800 0.028 0.000 1.264 80 D HN 0.710 nan 8.370 nan 0.000 0.543 81 R N -1.371 119.127 120.500 -0.003 0.000 3.835 81 R HA -0.290 4.050 4.340 -0.000 0.000 0.455 81 R C 0.700 176.966 176.300 -0.058 0.000 0.241 81 R CA 2.019 58.104 56.100 -0.025 0.000 1.439 81 R CB -1.166 29.112 30.300 -0.037 0.000 0.987 81 R HN 0.111 nan 8.270 nan 0.000 0.570 82 V N -1.966 117.826 119.914 -0.204 0.000 3.474 82 V HA 0.314 4.434 4.120 -0.000 0.000 0.195 82 V C 0.639 176.175 176.094 -0.930 0.000 1.431 82 V CA 0.423 62.468 62.300 -0.426 0.000 1.268 82 V CB 0.363 31.942 31.823 -0.408 0.000 1.195 82 V HN 1.256 nan 8.190 nan 0.000 0.542 83 G N 0.889 109.171 108.800 -0.864 0.000 2.901 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.654 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.654 83 G C -1.009 173.162 174.900 -1.215 0.000 1.550 83 G CA 0.003 44.383 45.100 -1.200 0.000 0.978 83 G HN 0.420 nan 8.290 nan 0.000 0.566 84 F N 1.270 121.108 119.950 -0.187 0.000 2.588 84 F HA 0.881 5.408 4.527 0.000 0.000 0.318 84 F C 0.406 176.421 175.800 0.360 0.000 1.155 84 F CA -0.779 57.287 58.000 0.109 0.000 0.967 84 F CB 2.494 41.515 39.000 0.035 0.000 1.236 84 F HN 0.747 nan 8.300 nan 0.000 0.455 85 R N 2.887 123.696 120.500 0.515 0.000 4.161 85 R HA 0.351 4.691 4.340 -0.000 0.000 0.263 85 R C -2.251 174.267 176.300 0.362 0.000 0.956 85 R CA -1.311 55.008 56.100 0.365 0.000 1.014 85 R CB 0.474 30.936 30.300 0.270 0.000 1.296 85 R HN 0.738 nan 8.270 nan 0.000 0.586 86 F N 0.674 120.671 119.950 0.078 0.000 3.090 86 F HA 0.359 4.886 4.527 -0.000 0.000 0.324 86 F C 0.478 176.285 175.800 0.013 0.000 1.189 86 F CA -0.245 57.775 58.000 0.033 0.000 0.907 86 F CB 1.250 40.277 39.000 0.046 0.000 1.445 86 F HN 0.594 nan 8.300 nan 0.000 0.500 87 E N 0.056 119.603 120.200 -1.088 0.000 2.364 87 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 87 E C -0.278 175.930 176.600 -0.654 0.000 0.888 87 E CA 0.158 56.124 56.400 -0.723 0.000 0.989 87 E CB -0.022 29.315 29.700 -0.604 0.000 0.985 87 E HN 0.405 nan 8.360 nan 0.000 0.499 88 D N 0.237 120.018 120.400 -1.032 0.000 2.478 88 D HA 0.328 4.968 4.640 -0.000 0.000 0.274 88 D C 0.746 177.055 176.300 0.015 0.000 1.234 88 D CA -0.117 53.705 54.000 -0.298 0.000 1.069 88 D CB 0.850 41.640 40.800 -0.016 0.000 1.113 88 D HN 0.125 nan 8.370 nan 0.000 0.571 89 G N 1.122 109.977 108.800 0.092 0.000 3.180 89 G HA2 0.150 4.110 3.960 -0.000 0.000 0.246 89 G HA3 0.150 4.110 3.960 -0.000 0.000 0.246 89 G C -0.089 174.921 174.900 0.183 0.000 0.939 89 G CA 0.237 45.403 45.100 0.110 0.000 1.920 89 G HN 0.123 nan 8.290 nan 0.000 0.612 90 K N -0.529 120.065 120.400 0.323 0.000 2.536 90 K HA 0.312 4.632 4.320 -0.000 0.000 0.269 90 K C 0.319 177.114 176.600 0.326 0.000 0.965 90 K CA -0.912 55.551 56.287 0.293 0.000 0.860 90 K CB 2.279 34.912 32.500 0.221 0.000 1.423 90 K HN 0.090 nan 8.250 nan 0.000 0.438 91 K N 0.362 120.877 120.400 0.192 0.000 2.020 91 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 91 K C -0.409 176.320 176.600 0.215 0.000 1.038 91 K CA 0.753 57.179 56.287 0.232 0.000 0.947 91 K CB 0.137 32.772 32.500 0.224 0.000 0.744 91 K HN 0.367 nan 8.250 nan 0.000 0.442 92 V N 1.238 121.189 119.914 0.061 0.000 3.553 92 V HA -0.255 3.865 4.120 -0.000 0.000 0.508 92 V C -0.488 175.587 176.094 -0.032 0.000 0.682 92 V CA 0.593 62.847 62.300 -0.076 0.000 2.060 92 V CB -0.681 30.980 31.823 -0.269 0.000 2.485 92 V HN 0.470 nan 8.190 nan 0.000 0.510 93 R N 3.041 123.423 120.500 -0.196 0.000 2.700 93 R HA 0.948 5.288 4.340 -0.000 0.000 0.253 93 R C -0.650 175.494 176.300 -0.259 0.000 1.091 93 R CA -0.312 55.530 56.100 -0.430 0.000 1.104 93 R CB 1.427 31.426 30.300 -0.501 0.000 1.202 93 R HN 0.894 nan 8.270 nan 0.000 0.532 94 F N -1.566 118.146 119.950 -0.397 0.000 2.639 94 F HA 0.381 4.908 4.527 -0.000 0.000 0.326 94 F C -1.535 174.133 175.800 -0.220 0.000 1.150 94 F CA -1.610 56.159 58.000 -0.385 0.000 1.057 94 F CB 0.375 39.243 39.000 -0.220 0.000 1.300 94 F HN 0.143 nan 8.300 nan 0.000 0.486 95 F N 4.037 124.021 119.950 0.057 0.000 2.557 95 F HA 0.288 4.815 4.527 -0.000 0.000 0.384 95 F C 1.129 176.993 175.800 0.105 0.000 1.057 95 F CA -0.731 57.272 58.000 0.005 0.000 1.169 95 F CB 0.008 39.001 39.000 -0.013 0.000 1.070 95 F HN 0.390 nan 8.300 nan 0.000 0.554 96 K N 1.386 121.926 120.400 0.235 0.000 2.168 96 K HA -0.040 4.280 4.320 -0.000 0.000 0.244 96 K C 1.349 178.048 176.600 0.165 0.000 1.065 96 K CA 0.996 57.407 56.287 0.207 0.000 0.808 96 K CB -0.210 32.357 32.500 0.112 0.000 1.080 96 K HN 0.818 nan 8.250 nan 0.000 0.526 97 S N -1.202 114.571 115.700 0.121 0.000 2.115 97 S HA -0.356 4.114 4.470 -0.000 0.000 0.227 97 S C 0.562 175.205 174.600 0.073 0.000 1.127 97 S CA 2.130 60.377 58.200 0.078 0.000 1.645 97 S CB -1.829 61.402 63.200 0.052 0.000 2.159 97 S HN 0.864 nan 8.310 nan 0.000 0.584 98 N N -0.610 118.151 118.700 0.102 0.000 2.167 98 N HA 0.472 5.212 4.740 -0.000 0.000 0.234 98 N C 0.189 175.740 175.510 0.069 0.000 1.312 98 N CA 0.217 53.312 53.050 0.074 0.000 0.861 98 N CB 0.968 39.499 38.487 0.073 0.000 1.217 98 N HN 0.526 nan 8.380 nan 0.000 0.504 99 S N 0.293 116.055 115.700 0.103 0.000 3.425 99 S HA -0.262 4.208 4.470 -0.000 0.000 0.377 99 S C 1.182 175.786 174.600 0.007 0.000 0.989 99 S CA 1.186 59.395 58.200 0.014 0.000 1.183 99 S CB -1.239 61.852 63.200 -0.182 0.000 0.908 99 S HN 0.656 nan 8.310 nan 0.000 0.472 100 E N 1.614 121.865 120.200 0.085 0.000 2.114 100 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 100 E C 0.628 177.169 176.600 -0.100 0.000 1.008 100 E CA 1.939 58.346 56.400 0.011 0.000 0.810 100 E CB -0.453 29.307 29.700 0.101 0.000 0.739 100 E HN 0.711 nan 8.360 nan 0.000 0.456 101 T N -0.170 114.313 114.554 -0.118 0.000 3.389 101 T HA -0.230 4.120 4.350 -0.000 0.000 0.422 101 T C -0.043 174.494 174.700 -0.272 0.000 0.767 101 T CA 0.528 62.556 62.100 -0.120 0.000 2.199 101 T CB -1.736 67.093 68.868 -0.064 0.000 1.700 101 T HN 0.345 nan 8.240 nan 0.000 0.698 102 I N 0.000 120.260 120.570 -0.517 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.026 61.300 -0.456 0.000 1.566 102 I CB 0.000 37.560 38.000 -0.733 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494