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 2qov_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 0.000 177.522 177.584 -0.103 0.000 1.274 1 A CA 0.000 51.737 52.037 -0.500 0.000 0.836 1 A CB 0.000 18.221 19.000 -1.298 0.000 0.831 2 A N 2.544 125.481 122.820 0.195 0.000 2.316 2 A HA 0.545 4.865 4.320 -0.000 0.000 0.311 2 A C 1.028 178.807 177.584 0.325 0.000 1.339 2 A CA -0.334 51.828 52.037 0.207 0.000 0.960 2 A CB 0.122 19.188 19.000 0.109 0.000 1.152 2 A HN 0.715 nan 8.150 nan 0.000 0.547 3 K N 1.366 121.954 120.400 0.314 0.000 2.147 3 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 3 K C 0.018 176.620 176.600 0.003 0.000 1.049 3 K CA 1.054 57.427 56.287 0.143 0.000 0.936 3 K CB -0.085 32.491 32.500 0.126 0.000 0.722 3 K HN 0.630 nan 8.250 nan 0.000 0.446 4 I N 1.887 122.479 120.570 0.036 0.000 2.439 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.283 4 I C 0.530 176.657 176.117 0.017 0.000 1.023 4 I CA -0.608 60.699 61.300 0.011 0.000 1.100 4 I CB 1.428 39.440 38.000 0.020 0.000 1.238 4 I HN -0.056 nan 8.210 nan 0.000 0.445 5 R N 3.468 123.969 120.500 0.001 0.000 2.879 5 R HA 0.292 4.632 4.340 -0.000 0.000 0.219 5 R C 1.141 177.445 176.300 0.006 0.000 1.167 5 R CA -0.363 55.739 56.100 0.004 0.000 1.062 5 R CB 0.331 30.623 30.300 -0.013 0.000 1.093 5 R HN 0.501 nan 8.270 nan 0.000 0.510 6 R N 1.035 121.537 120.500 0.003 0.000 1.165 6 R HA -0.067 4.273 4.340 -0.000 0.000 0.087 6 R C -0.233 176.071 176.300 0.007 0.000 0.778 6 R CA 1.205 57.308 56.100 0.005 0.000 1.994 6 R CB -0.897 29.404 30.300 0.002 0.000 0.617 6 R HN 0.649 nan 8.270 nan 0.000 0.730 7 D N 1.186 121.590 120.400 0.007 0.000 2.598 7 D HA 0.066 4.706 4.640 -0.000 0.000 0.231 7 D C -0.675 175.635 176.300 0.017 0.000 1.127 7 D CA 0.062 54.068 54.000 0.011 0.000 1.126 7 D CB -0.057 40.748 40.800 0.009 0.000 1.124 7 D HN 0.198 nan 8.370 nan 0.000 0.485 8 D N 0.811 121.225 120.400 0.023 0.000 2.311 8 D HA 0.348 4.988 4.640 -0.000 0.000 0.278 8 D C -0.077 176.259 176.300 0.059 0.000 1.189 8 D CA -0.213 53.810 54.000 0.038 0.000 1.117 8 D CB 0.206 41.028 40.800 0.036 0.000 1.168 8 D HN 0.326 nan 8.370 nan 0.000 0.509 9 E N 0.466 120.717 120.200 0.086 0.000 2.665 9 E HA 0.273 4.623 4.350 -0.000 0.000 0.396 9 E C -0.978 175.705 176.600 0.138 0.000 1.050 9 E CA -0.313 56.150 56.400 0.104 0.000 0.731 9 E CB -0.060 29.732 29.700 0.153 0.000 1.568 9 E HN 0.193 nan 8.360 nan 0.000 0.385 10 V N 0.850 120.814 119.914 0.082 0.000 3.751 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.274 10 V C 0.905 177.032 176.094 0.054 0.000 0.960 10 V CA -0.161 62.191 62.300 0.087 0.000 0.960 10 V CB 0.884 32.736 31.823 0.049 0.000 1.244 10 V HN 0.654 nan 8.190 nan 0.000 0.417 11 I N -1.516 119.082 120.570 0.047 0.000 4.916 11 I HA 0.332 4.502 4.170 -0.000 0.000 0.335 11 I C 0.138 176.251 176.117 -0.007 0.000 1.274 11 I CA 0.559 61.857 61.300 -0.003 0.000 1.365 11 I CB 1.235 39.284 38.000 0.082 0.000 1.395 11 I HN 0.720 nan 8.210 nan 0.000 0.485 12 V N 1.808 121.730 119.914 0.013 0.000 3.471 12 V HA -0.280 3.840 4.120 -0.000 0.000 0.497 12 V C -0.050 176.050 176.094 0.010 0.000 0.682 12 V CA 0.423 62.728 62.300 0.007 0.000 2.046 12 V CB -0.723 31.095 31.823 -0.007 0.000 2.481 12 V HN 0.312 nan 8.190 nan 0.000 0.506 13 L N 2.082 123.312 121.223 0.011 0.000 3.259 13 L HA 0.407 4.747 4.340 -0.000 0.000 0.292 13 L C 0.567 177.441 176.870 0.007 0.000 1.219 13 L CA 1.217 56.064 54.840 0.011 0.000 1.035 13 L CB 1.139 43.207 42.059 0.015 0.000 1.424 13 L HN 0.855 nan 8.230 nan 0.000 0.603 14 T N -1.036 113.521 114.554 0.005 0.000 2.937 14 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 14 T C 0.885 175.586 174.700 0.000 0.000 1.012 14 T CA 0.087 62.189 62.100 0.003 0.000 0.997 14 T CB 1.217 70.087 68.868 0.004 0.000 1.136 14 T HN 0.199 nan 8.240 nan 0.000 0.551 15 G N 0.624 109.424 108.800 0.000 0.000 2.447 15 G HA2 0.293 4.253 3.960 -0.000 0.000 0.269 15 G HA3 0.293 4.253 3.960 -0.000 0.000 0.269 15 G C 0.534 175.432 174.900 -0.003 0.000 1.455 15 G CA 0.493 45.592 45.100 -0.001 0.000 1.061 15 G HN 0.901 nan 8.290 nan 0.000 0.545 16 K N -1.742 118.656 120.400 -0.003 0.000 9.075 16 K HA -0.214 4.106 4.320 -0.000 0.000 0.427 16 K C 0.079 176.674 176.600 -0.008 0.000 0.528 16 K CA 2.296 58.581 56.287 -0.005 0.000 1.510 16 K CB -1.510 30.988 32.500 -0.004 0.000 0.798 16 K HN 0.517 nan 8.250 nan 0.000 1.089 17 D N 1.941 122.335 120.400 -0.010 0.000 2.772 17 D HA 0.189 4.829 4.640 -0.000 0.000 0.273 17 D C 0.818 177.108 176.300 -0.016 0.000 1.233 17 D CA -0.124 53.867 54.000 -0.015 0.000 0.984 17 D CB 1.083 41.873 40.800 -0.017 0.000 1.000 17 D HN 0.164 nan 8.370 nan 0.000 0.514 18 K N 0.656 121.048 120.400 -0.014 0.000 2.412 18 K HA 0.058 4.378 4.320 -0.000 0.000 0.245 18 K C 0.999 177.587 176.600 -0.020 0.000 1.054 18 K CA 0.100 56.379 56.287 -0.012 0.000 1.116 18 K CB -0.470 32.025 32.500 -0.008 0.000 1.437 18 K HN 0.368 nan 8.250 nan 0.000 0.542 19 G N 2.238 111.027 108.800 -0.019 0.000 2.279 19 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.285 19 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.285 19 G C -0.207 174.660 174.900 -0.055 0.000 0.910 19 G CA 0.669 45.751 45.100 -0.030 0.000 1.477 19 G HN 0.391 nan 8.290 nan 0.000 0.385 20 K N 2.002 122.357 120.400 -0.074 0.000 2.582 20 K HA 0.237 4.557 4.320 -0.000 0.000 0.259 20 K C 0.027 176.550 176.600 -0.128 0.000 0.973 20 K CA -0.794 55.432 56.287 -0.100 0.000 0.880 20 K CB 1.423 33.883 32.500 -0.067 0.000 1.310 20 K HN 0.478 nan 8.250 nan 0.000 0.443 21 R N 1.495 121.872 120.500 -0.205 0.000 2.500 21 R HA 0.682 5.022 4.340 -0.000 0.000 0.275 21 R C -0.000 176.223 176.300 -0.128 0.000 1.051 21 R CA -0.542 55.421 56.100 -0.228 0.000 1.088 21 R CB 1.551 31.584 30.300 -0.444 0.000 1.063 21 R HN 0.716 nan 8.270 nan 0.000 0.511 22 G N 0.931 109.683 108.800 -0.079 0.000 2.646 22 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 22 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 22 G C -1.587 173.304 174.900 -0.015 0.000 1.445 22 G CA -0.971 44.103 45.100 -0.043 0.000 0.814 22 G HN 0.227 nan 8.290 nan 0.000 0.495 23 K N 0.816 121.212 120.400 -0.008 0.000 2.284 23 K HA 0.422 4.742 4.320 -0.000 0.000 0.287 23 K C 0.258 176.862 176.600 0.006 0.000 1.081 23 K CA -0.415 55.875 56.287 0.006 0.000 0.910 23 K CB 1.465 33.968 32.500 0.005 0.000 1.088 23 K HN 0.259 nan 8.250 nan 0.000 0.478 24 V N 5.388 125.310 119.914 0.013 0.000 2.450 24 V HA -0.119 4.001 4.120 -0.000 0.000 0.264 24 V C 1.416 177.515 176.094 0.008 0.000 0.996 24 V CA 0.378 62.685 62.300 0.011 0.000 1.138 24 V CB -0.643 31.189 31.823 0.016 0.000 1.051 24 V HN 0.718 nan 8.190 nan 0.000 0.470 25 K N 3.737 124.140 120.400 0.005 0.000 1.987 25 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 25 K C 0.625 177.227 176.600 0.004 0.000 1.051 25 K CA 2.055 58.344 56.287 0.003 0.000 0.942 25 K CB -0.036 32.465 32.500 0.001 0.000 0.722 25 K HN 0.975 nan 8.250 nan 0.000 0.444 26 N N -0.926 117.777 118.700 0.005 0.000 2.812 26 N HA 0.119 4.859 4.740 -0.000 0.000 0.262 26 N C -0.990 174.524 175.510 0.006 0.000 1.241 26 N CA -0.546 52.507 53.050 0.005 0.000 0.854 26 N CB 1.460 39.949 38.487 0.004 0.000 1.506 26 N HN -0.136 nan 8.380 nan 0.000 0.576 27 V N 2.945 122.864 119.914 0.008 0.000 2.928 27 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 27 V C -0.013 176.085 176.094 0.008 0.000 1.105 27 V CA 0.481 62.786 62.300 0.009 0.000 1.223 27 V CB 0.528 32.358 31.823 0.012 0.000 0.930 27 V HN 0.619 nan 8.190 nan 0.000 0.499 28 L N 5.880 127.108 121.223 0.008 0.000 2.325 28 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 28 L C 1.546 178.420 176.870 0.007 0.000 1.023 28 L CA 0.044 54.888 54.840 0.006 0.000 0.811 28 L CB 2.024 44.087 42.059 0.006 0.000 1.249 28 L HN 0.953 nan 8.230 nan 0.000 0.431 29 S N -0.658 115.046 115.700 0.005 0.000 2.419 29 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 29 S C 1.826 176.428 174.600 0.005 0.000 1.019 29 S CA 1.244 59.447 58.200 0.005 0.000 0.982 29 S CB -0.482 62.720 63.200 0.003 0.000 0.789 29 S HN 0.826 nan 8.310 nan 0.000 0.490 30 S N 1.032 116.735 115.700 0.005 0.000 2.465 30 S HA 0.222 4.692 4.470 -0.000 0.000 0.241 30 S C 1.805 176.408 174.600 0.006 0.000 1.000 30 S CA 1.123 59.326 58.200 0.005 0.000 0.964 30 S CB -0.969 62.234 63.200 0.005 0.000 0.763 30 S HN 1.502 nan 8.310 nan 0.000 0.512 31 G N 0.589 109.394 108.800 0.007 0.000 2.284 31 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 31 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 31 G C -0.084 174.822 174.900 0.011 0.000 1.009 31 G CA -0.129 44.977 45.100 0.010 0.000 0.625 31 G HN 0.597 nan 8.290 nan 0.000 0.501 32 K N 1.375 121.780 120.400 0.009 0.000 2.276 32 K HA 0.566 4.886 4.320 -0.000 0.000 0.283 32 K C 0.708 177.313 176.600 0.009 0.000 1.044 32 K CA -0.033 56.260 56.287 0.009 0.000 0.944 32 K CB 2.363 34.867 32.500 0.007 0.000 1.012 32 K HN 0.620 nan 8.250 nan 0.000 0.472 33 V N 0.374 120.293 119.914 0.010 0.000 3.109 33 V HA 0.573 4.693 4.120 -0.000 0.000 0.317 33 V C -0.157 175.941 176.094 0.007 0.000 1.074 33 V CA -0.874 61.431 62.300 0.010 0.000 1.033 33 V CB 0.904 32.735 31.823 0.013 0.000 1.111 33 V HN 0.621 nan 8.190 nan 0.000 0.458 34 I N 2.340 122.914 120.570 0.006 0.000 2.466 34 I HA 0.458 4.628 4.170 -0.000 0.000 0.279 34 I C -0.584 175.534 176.117 0.003 0.000 1.033 34 I CA -0.708 60.594 61.300 0.003 0.000 1.123 34 I CB 1.538 39.540 38.000 0.003 0.000 1.237 34 I HN 0.467 nan 8.210 nan 0.000 0.460 35 V N 3.409 123.324 119.914 0.001 0.000 2.567 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.289 35 V C 0.541 176.632 176.094 -0.006 0.000 1.049 35 V CA -0.802 61.497 62.300 -0.001 0.000 0.969 35 V CB 1.509 33.330 31.823 -0.004 0.000 0.995 35 V HN 0.774 nan 8.190 nan 0.000 0.471 36 E N 3.022 123.217 120.200 -0.007 0.000 2.415 36 E HA 0.294 4.644 4.350 -0.000 0.000 0.260 36 E C 0.949 177.540 176.600 -0.015 0.000 1.016 36 E CA 0.618 57.012 56.400 -0.010 0.000 0.924 36 E CB 0.162 29.857 29.700 -0.009 0.000 0.961 36 E HN 1.251 nan 8.360 nan 0.000 0.459 37 G N 4.840 113.631 108.800 -0.015 0.000 2.352 37 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.283 37 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.283 37 G C 0.120 175.008 174.900 -0.021 0.000 0.946 37 G CA 0.541 45.630 45.100 -0.018 0.000 1.317 37 G HN 0.597 nan 8.290 nan 0.000 0.478 38 I N -0.829 119.730 120.570 -0.018 0.000 4.887 38 I HA 0.312 4.482 4.170 -0.000 0.000 0.349 38 I C 0.569 176.678 176.117 -0.014 0.000 1.266 38 I CA -0.106 61.182 61.300 -0.019 0.000 1.376 38 I CB 0.577 38.566 38.000 -0.018 0.000 1.556 38 I HN 0.351 nan 8.210 nan 0.000 0.530 39 N N 0.856 119.550 118.700 -0.011 0.000 2.570 39 N HA 0.172 4.912 4.740 -0.000 0.000 0.261 39 N C -1.038 174.468 175.510 -0.008 0.000 1.540 39 N CA -0.059 52.987 53.050 -0.008 0.000 0.959 39 N CB 0.431 38.915 38.487 -0.005 0.000 1.449 39 N HN -0.013 nan 8.380 nan 0.000 0.519 40 L N 0.131 121.347 121.223 -0.011 0.000 2.476 40 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 40 L C 1.610 178.473 176.870 -0.011 0.000 1.224 40 L CA 0.073 54.906 54.840 -0.012 0.000 0.821 40 L CB 0.341 42.390 42.059 -0.016 0.000 1.101 40 L HN 0.058 nan 8.230 nan 0.000 0.488 41 V N -1.847 118.059 119.914 -0.013 0.000 7.035 41 V HA 0.711 4.830 4.120 -0.000 0.000 0.234 41 V C -0.171 175.905 176.094 -0.030 0.000 1.636 41 V CA -0.502 61.791 62.300 -0.012 0.000 0.731 41 V CB 0.506 32.328 31.823 -0.001 0.000 1.817 41 V HN 0.635 nan 8.190 nan 0.000 0.333 42 K N 0.105 120.479 120.400 -0.044 0.000 3.341 42 K HA 0.224 4.544 4.320 -0.000 0.000 0.149 42 K C -0.482 176.014 176.600 -0.172 0.000 1.326 42 K CA -0.078 56.146 56.287 -0.106 0.000 0.719 42 K CB -0.340 32.092 32.500 -0.113 0.000 1.017 42 K HN 0.581 nan 8.250 nan 0.000 0.405 43 K N 1.081 121.437 120.400 -0.073 0.000 2.489 43 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 43 K C -0.641 175.921 176.600 -0.062 0.000 1.000 43 K CA 0.294 56.585 56.287 0.007 0.000 1.012 43 K CB 0.279 32.799 32.500 0.033 0.000 0.903 43 K HN 0.364 nan 8.250 nan 0.000 0.485 44 H N 2.633 121.702 119.070 -0.002 0.000 2.640 44 H HA 0.070 4.626 4.556 -0.000 0.000 0.220 44 H C 0.172 175.499 175.328 -0.001 0.000 1.852 44 H CA -0.205 55.842 56.048 -0.002 0.000 1.275 44 H CB -0.215 29.546 29.762 -0.001 0.000 1.675 44 H HN 0.319 nan 8.280 nan 0.000 0.523 45 Q N 2.615 122.459 119.800 0.072 0.000 2.388 45 Q HA -0.088 4.252 4.340 -0.000 0.000 0.302 45 Q C -0.040 175.987 176.000 0.045 0.000 1.149 45 Q CA 0.440 56.271 55.803 0.047 0.000 1.014 45 Q CB 0.305 29.055 28.738 0.020 0.000 1.072 45 Q HN 0.445 nan 8.270 nan 0.000 0.395 46 K N 6.365 126.791 120.400 0.043 0.000 2.249 46 K HA 0.292 4.612 4.320 -0.000 0.000 0.280 46 K C -2.111 174.501 176.600 0.020 0.000 1.033 46 K CA -1.489 54.817 56.287 0.032 0.000 0.946 46 K CB 0.772 33.287 32.500 0.025 0.000 1.005 46 K HN 0.497 nan 8.250 nan 0.000 0.469 47 P HA -0.059 nan 4.420 nan 0.000 0.271 47 P C -0.454 176.851 177.300 0.009 0.000 1.244 47 P CA -0.271 62.836 63.100 0.011 0.000 0.793 47 P CB 0.650 32.356 31.700 0.009 0.000 0.984 48 V N 1.713 121.632 119.914 0.007 0.000 2.225 48 V HA 0.234 4.354 4.120 -0.000 0.000 0.264 48 V C -2.315 173.781 176.094 0.004 0.000 1.067 48 V CA -2.545 59.759 62.300 0.005 0.000 0.903 48 V CB 0.171 31.997 31.823 0.005 0.000 1.136 48 V HN 0.350 nan 8.190 nan 0.000 0.456 49 P HA 0.012 nan 4.420 nan 0.000 0.170 49 P C -0.024 177.278 177.300 0.003 0.000 0.837 49 P CA 1.162 64.264 63.100 0.003 0.000 1.279 49 P CB -0.259 31.443 31.700 0.003 0.000 1.424 50 A N 3.138 125.960 122.820 0.003 0.000 2.942 50 A HA 0.324 4.644 4.320 -0.000 0.000 0.229 50 A C -0.264 177.321 177.584 0.002 0.000 1.326 50 A CA -0.421 51.617 52.037 0.002 0.000 1.355 50 A CB -0.553 18.449 19.000 0.002 0.000 1.231 50 A HN 0.366 nan 8.150 nan 0.000 0.851 51 L N -0.312 120.913 121.223 0.002 0.000 0.595 51 L HA -0.252 4.088 4.340 -0.000 0.000 0.356 51 L C 0.172 177.043 176.870 0.002 0.000 1.004 51 L CA 1.048 55.889 54.840 0.002 0.000 1.223 51 L CB -0.090 41.970 42.059 0.001 0.000 0.049 51 L HN 1.019 nan 8.230 nan 0.000 0.097 52 N N 0.925 119.626 118.700 0.002 0.000 2.725 52 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 52 N C -0.155 175.356 175.510 0.002 0.000 1.031 52 N CA 1.383 54.434 53.050 0.002 0.000 0.720 52 N CB -0.474 38.014 38.487 0.001 0.000 0.930 52 N HN 0.551 nan 8.380 nan 0.000 0.543 53 Q N -1.260 118.541 119.800 0.003 0.000 2.788 53 Q HA 0.307 4.647 4.340 -0.000 0.000 0.285 53 Q C -2.043 173.960 176.000 0.005 0.000 1.063 53 Q CA -1.463 54.342 55.803 0.004 0.000 0.958 53 Q CB 1.175 29.915 28.738 0.004 0.000 1.211 53 Q HN 0.205 nan 8.270 nan 0.000 0.478 54 P HA -0.027 nan 4.420 nan 0.000 0.210 54 P C 0.792 178.096 177.300 0.006 0.000 1.192 54 P CA 1.948 65.050 63.100 0.004 0.000 0.913 54 P CB 0.232 31.933 31.700 0.002 0.000 0.774 55 G N -1.104 107.700 108.800 0.007 0.000 2.501 55 G HA2 0.278 4.238 3.960 -0.000 0.000 0.213 55 G HA3 0.278 4.238 3.960 -0.000 0.000 0.213 55 G C 0.235 175.141 174.900 0.010 0.000 1.158 55 G CA 0.026 45.133 45.100 0.013 0.000 1.079 55 G HN 0.693 nan 8.290 nan 0.000 0.586 56 G N -1.025 107.785 108.800 0.016 0.000 2.877 56 G HA2 0.158 4.118 3.960 -0.000 0.000 0.279 56 G HA3 0.158 4.118 3.960 -0.000 0.000 0.279 56 G C 0.097 174.993 174.900 -0.007 0.000 1.431 56 G CA 0.217 45.321 45.100 0.006 0.000 0.883 56 G HN 1.596 nan 8.290 nan 0.000 0.547 57 I N -0.609 119.934 120.570 -0.045 0.000 2.499 57 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 57 I C 0.325 176.393 176.117 -0.081 0.000 0.992 57 I CA -0.886 60.347 61.300 -0.111 0.000 1.297 57 I CB 1.720 39.588 38.000 -0.219 0.000 1.410 57 I HN 0.368 nan 8.210 nan 0.000 0.507 58 V N 4.308 124.172 119.914 -0.083 0.000 2.567 58 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 58 V C -0.287 175.773 176.094 -0.056 0.000 1.047 58 V CA -0.711 61.556 62.300 -0.054 0.000 0.880 58 V CB 1.597 33.402 31.823 -0.030 0.000 1.009 58 V HN 0.747 nan 8.190 nan 0.000 0.429 59 E N 4.165 124.335 120.200 -0.051 0.000 2.070 59 E HA 0.444 4.794 4.350 -0.000 0.000 0.282 59 E C -0.455 176.128 176.600 -0.028 0.000 1.104 59 E CA -0.255 56.119 56.400 -0.043 0.000 0.876 59 E CB 0.807 30.482 29.700 -0.042 0.000 1.055 59 E HN 0.605 nan 8.360 nan 0.000 0.401 60 K N 2.641 123.028 120.400 -0.022 0.000 2.395 60 K HA 0.277 4.597 4.320 -0.000 0.000 0.245 60 K C -0.515 176.078 176.600 -0.011 0.000 1.017 60 K CA -0.761 55.517 56.287 -0.015 0.000 0.852 60 K CB 1.195 33.688 32.500 -0.011 0.000 1.311 60 K HN 0.278 nan 8.250 nan 0.000 0.452 61 E N -0.039 120.156 120.200 -0.008 0.000 2.410 61 E HA 0.155 4.505 4.350 -0.000 0.000 0.255 61 E C -0.233 176.366 176.600 -0.003 0.000 1.194 61 E CA 0.560 56.956 56.400 -0.006 0.000 0.955 61 E CB 1.328 31.024 29.700 -0.006 0.000 0.988 61 E HN 0.686 nan 8.360 nan 0.000 0.461 62 A N 0.260 123.079 122.820 -0.002 0.000 2.140 62 A HA 0.517 4.837 4.320 -0.000 0.000 0.199 62 A C 0.223 177.808 177.584 0.002 0.000 1.416 62 A CA 0.931 52.968 52.037 0.001 0.000 1.018 62 A CB 0.209 19.210 19.000 0.002 0.000 1.117 62 A HN 0.915 nan 8.150 nan 0.000 0.480 63 A N -1.159 121.661 122.820 0.001 0.000 2.435 63 A HA 0.106 4.426 4.320 -0.000 0.000 0.686 63 A C -0.536 177.051 177.584 0.003 0.000 0.138 63 A CA 0.616 52.655 52.037 0.002 0.000 0.024 63 A CB -1.517 17.485 19.000 0.003 0.000 3.974 63 A HN 1.879 nan 8.150 nan 0.000 0.548 64 I N 1.010 121.583 120.570 0.004 0.000 2.892 64 I HA 0.556 4.726 4.170 -0.000 0.000 0.306 64 I C 0.365 176.486 176.117 0.008 0.000 1.078 64 I CA -0.606 60.697 61.300 0.005 0.000 1.032 64 I CB 1.867 39.870 38.000 0.005 0.000 1.229 64 I HN 0.808 nan 8.210 nan 0.000 0.435 65 Q N 4.323 124.128 119.800 0.008 0.000 2.255 65 Q HA 0.058 4.398 4.340 -0.000 0.000 0.280 65 Q C 1.203 177.210 176.000 0.012 0.000 1.068 65 Q CA 0.192 56.001 55.803 0.010 0.000 0.911 65 Q CB 0.940 29.683 28.738 0.009 0.000 1.157 65 Q HN 0.726 nan 8.270 nan 0.000 0.380 66 V N 3.421 123.344 119.914 0.014 0.000 2.311 66 V HA -0.351 3.769 4.120 -0.000 0.000 0.256 66 V C 2.032 178.137 176.094 0.019 0.000 1.077 66 V CA 2.815 65.126 62.300 0.018 0.000 1.067 66 V CB -0.606 31.230 31.823 0.021 0.000 0.659 66 V HN 1.023 nan 8.190 nan 0.000 0.451 67 S N -0.369 115.342 115.700 0.017 0.000 2.571 67 S HA -0.117 4.353 4.470 -0.000 0.000 0.245 67 S C 1.334 175.943 174.600 0.016 0.000 0.976 67 S CA 1.412 59.622 58.200 0.017 0.000 0.954 67 S CB -0.673 62.537 63.200 0.016 0.000 0.756 67 S HN 0.776 nan 8.310 nan 0.000 0.535 68 N N 0.907 119.616 118.700 0.015 0.000 2.187 68 N HA 0.228 4.968 4.740 -0.000 0.000 0.212 68 N C -0.148 175.372 175.510 0.016 0.000 1.152 68 N CA 0.366 53.424 53.050 0.013 0.000 0.872 68 N CB 1.547 40.040 38.487 0.010 0.000 1.025 68 N HN 0.551 nan 8.380 nan 0.000 0.514 69 V N -2.607 117.319 119.914 0.020 0.000 3.007 69 V HA 0.986 5.106 4.120 -0.000 0.000 0.311 69 V C -0.875 175.240 176.094 0.034 0.000 1.120 69 V CA -1.278 61.037 62.300 0.026 0.000 0.980 69 V CB 1.741 33.578 31.823 0.023 0.000 1.033 69 V HN -0.031 nan 8.190 nan 0.000 0.429 70 A N 3.501 126.350 122.820 0.049 0.000 2.449 70 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 70 A C -0.313 177.331 177.584 0.101 0.000 1.048 70 A CA -0.875 51.198 52.037 0.062 0.000 0.708 70 A CB 1.441 20.474 19.000 0.055 0.000 1.274 70 A HN 1.738 nan 8.150 nan 0.000 0.410 71 I N 0.154 120.793 120.570 0.114 0.000 2.578 71 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 71 I C -0.209 176.053 176.117 0.242 0.000 1.126 71 I CA -0.099 61.311 61.300 0.183 0.000 1.380 71 I CB -0.261 37.847 38.000 0.180 0.000 1.408 71 I HN 0.518 nan 8.210 nan 0.000 0.532 72 F N 7.593 127.579 119.950 0.059 0.000 2.571 72 F HA 0.053 4.580 4.527 -0.000 0.000 0.384 72 F C 1.405 177.162 175.800 -0.071 0.000 1.058 72 F CA -0.115 57.875 58.000 -0.017 0.000 1.200 72 F CB 0.339 39.331 39.000 -0.013 0.000 1.077 72 F HN 0.729 nan 8.300 nan 0.000 0.558 73 N N 4.750 122.937 118.700 -0.855 0.000 2.405 73 N HA 0.200 4.940 4.740 -0.000 0.000 0.175 73 N C 1.333 176.258 175.510 -0.974 0.000 1.051 73 N CA 0.545 52.842 53.050 -1.254 0.000 0.899 73 N CB 0.200 37.511 38.487 -1.961 0.000 1.000 73 N HN 0.772 nan 8.380 nan 0.000 0.451 74 A N 0.361 122.308 122.820 -1.455 0.000 3.925 74 A HA -0.380 3.940 4.320 -0.000 0.000 0.247 74 A C 2.005 179.290 177.584 -0.499 0.000 0.630 74 A CA 1.697 53.144 52.037 -0.983 0.000 1.174 74 A CB -2.536 16.253 19.000 -0.351 0.000 1.222 74 A HN 0.813 nan 8.150 nan 0.000 0.676 75 A N -1.194 121.340 122.820 -0.476 0.000 2.024 75 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 75 A C 2.019 179.453 177.584 -0.250 0.000 1.164 75 A CA 2.876 54.735 52.037 -0.297 0.000 0.643 75 A CB -0.794 18.032 19.000 -0.290 0.000 0.806 75 A HN 2.017 nan 8.150 nan 0.000 0.451 76 T N -6.123 108.237 114.554 -0.324 0.000 3.111 76 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 76 T C 1.013 175.600 174.700 -0.188 0.000 0.983 76 T CA 0.947 62.919 62.100 -0.213 0.000 0.900 76 T CB 0.090 68.844 68.868 -0.191 0.000 1.132 76 T HN 1.775 nan 8.240 nan 0.000 0.531 77 G N 1.521 110.155 108.800 -0.278 0.000 2.246 77 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.273 77 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.273 77 G C -0.082 174.841 174.900 0.038 0.000 1.055 77 G CA 0.599 45.654 45.100 -0.076 0.000 0.851 77 G HN 0.717 nan 8.290 nan 0.000 0.500 78 K N -1.656 118.603 120.400 -0.235 0.000 2.260 78 K HA 0.808 5.128 4.320 -0.000 0.000 0.254 78 K C -1.256 175.247 176.600 -0.161 0.000 0.757 78 K CA 0.148 56.424 56.287 -0.019 0.000 0.605 78 K CB 0.574 33.055 32.500 -0.032 0.000 1.374 78 K HN 1.165 nan 8.250 nan 0.000 0.346 79 A N 1.370 124.150 122.820 -0.067 0.000 2.381 79 A HA 0.481 4.801 4.320 -0.000 0.000 0.299 79 A C -1.406 176.146 177.584 -0.052 0.000 1.049 79 A CA -0.408 51.593 52.037 -0.061 0.000 0.715 79 A CB 0.832 19.870 19.000 0.063 0.000 1.222 79 A HN 0.446 nan 8.150 nan 0.000 0.428 80 D N 2.614 122.984 120.400 -0.051 0.000 3.110 80 D HA 0.321 4.961 4.640 -0.000 0.000 0.254 80 D C 1.008 177.328 176.300 0.034 0.000 1.283 80 D CA 0.113 54.115 54.000 0.003 0.000 0.944 80 D CB -0.144 40.664 40.800 0.013 0.000 1.066 80 D HN 0.675 nan 8.370 nan 0.000 0.496 81 R N -1.498 119.008 120.500 0.009 0.000 3.853 81 R HA -0.306 4.034 4.340 -0.000 0.000 0.440 81 R C 0.748 176.995 176.300 -0.088 0.000 0.241 81 R CA 1.738 57.819 56.100 -0.031 0.000 1.395 81 R CB -1.270 28.996 30.300 -0.056 0.000 0.984 81 R HN 0.162 nan 8.270 nan 0.000 0.570 82 V N -2.120 117.660 119.914 -0.222 0.000 5.619 82 V HA 0.574 4.694 4.120 -0.000 0.000 0.099 82 V C 0.497 176.129 176.094 -0.770 0.000 0.898 82 V CA 0.076 62.115 62.300 -0.434 0.000 1.288 82 V CB 0.192 31.764 31.823 -0.419 0.000 2.171 82 V HN 1.335 nan 8.190 nan 0.000 0.497 83 G N 0.690 109.011 108.800 -0.798 0.000 2.777 83 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 83 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 83 G C -1.255 173.108 174.900 -0.896 0.000 1.177 83 G CA -0.471 44.054 45.100 -0.959 0.000 0.775 83 G HN 0.483 nan 8.290 nan 0.000 0.613 84 F N 2.291 122.308 119.950 0.111 0.000 2.551 84 F HA 0.991 5.518 4.527 -0.000 0.000 0.316 84 F C 0.565 176.632 175.800 0.445 0.000 1.089 84 F CA -0.895 57.267 58.000 0.271 0.000 0.915 84 F CB 2.531 41.601 39.000 0.117 0.000 1.186 84 F HN 0.695 nan 8.300 nan 0.000 0.456 85 R N 2.251 123.049 120.500 0.497 0.000 3.791 85 R HA 0.369 4.709 4.340 -0.000 0.000 0.261 85 R C -2.186 174.288 176.300 0.290 0.000 0.979 85 R CA -1.374 54.893 56.100 0.279 0.000 1.020 85 R CB 0.703 31.030 30.300 0.044 0.000 1.256 85 R HN 0.750 nan 8.270 nan 0.000 0.563 86 F N 0.568 120.537 119.950 0.033 0.000 3.215 86 F HA 0.340 4.867 4.527 -0.000 0.000 0.326 86 F C 0.584 176.380 175.800 -0.007 0.000 1.189 86 F CA -0.236 57.771 58.000 0.012 0.000 0.905 86 F CB 1.133 40.153 39.000 0.033 0.000 1.485 86 F HN 0.588 nan 8.300 nan 0.000 0.508 87 E N -0.197 119.266 120.200 -1.228 0.000 2.290 87 E HA 0.226 4.576 4.350 -0.000 0.000 0.199 87 E C -0.409 175.905 176.600 -0.476 0.000 0.912 87 E CA 0.335 56.274 56.400 -0.769 0.000 0.924 87 E CB 0.178 29.413 29.700 -0.775 0.000 0.901 87 E HN 0.361 nan 8.360 nan 0.000 0.487 88 D N -0.202 119.913 120.400 -0.475 0.000 2.560 88 D HA 0.302 4.942 4.640 -0.000 0.000 0.277 88 D C 1.444 177.929 176.300 0.308 0.000 1.194 88 D CA 0.006 54.060 54.000 0.090 0.000 1.092 88 D CB 0.247 41.198 40.800 0.251 0.000 1.169 88 D HN 0.100 nan 8.370 nan 0.000 0.607 89 G N -0.132 108.801 108.800 0.222 0.000 2.503 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.221 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.221 89 G C 0.578 175.586 174.900 0.180 0.000 1.131 89 G CA 0.938 46.134 45.100 0.159 0.000 0.756 89 G HN 0.260 nan 8.290 nan 0.000 0.572 90 K N -0.013 120.508 120.400 0.202 0.000 2.469 90 K HA 0.102 4.422 4.320 -0.000 0.000 0.274 90 K C 1.178 177.839 176.600 0.102 0.000 0.983 90 K CA 0.169 56.434 56.287 -0.037 0.000 0.974 90 K CB 1.026 33.163 32.500 -0.604 0.000 0.913 90 K HN 0.145 nan 8.250 nan 0.000 0.493 91 K N 1.330 121.752 120.400 0.037 0.000 2.078 91 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 91 K C -0.563 176.141 176.600 0.173 0.000 1.043 91 K CA 0.420 56.801 56.287 0.156 0.000 0.960 91 K CB 0.312 32.904 32.500 0.154 0.000 0.761 91 K HN 0.425 nan 8.250 nan 0.000 0.448 92 V N 1.856 121.789 119.914 0.032 0.000 3.636 92 V HA -0.284 3.836 4.120 -0.000 0.000 0.518 92 V C -0.299 175.845 176.094 0.083 0.000 0.682 92 V CA 0.678 62.971 62.300 -0.012 0.000 2.073 92 V CB -0.778 30.985 31.823 -0.099 0.000 2.488 92 V HN 0.440 nan 8.190 nan 0.000 0.513 93 R N 3.432 123.880 120.500 -0.086 0.000 2.546 93 R HA 0.841 5.181 4.340 -0.000 0.000 0.266 93 R C -0.366 175.875 176.300 -0.099 0.000 1.086 93 R CA -0.184 55.750 56.100 -0.276 0.000 1.160 93 R CB 0.829 30.799 30.300 -0.549 0.000 1.138 93 R HN 0.817 nan 8.270 nan 0.000 0.567 94 F N -1.438 118.336 119.950 -0.293 0.000 2.653 94 F HA 0.399 4.926 4.527 -0.000 0.000 0.327 94 F C -1.192 174.526 175.800 -0.136 0.000 1.195 94 F CA -1.551 56.333 58.000 -0.194 0.000 0.993 94 F CB 0.578 39.539 39.000 -0.064 0.000 1.259 94 F HN 0.184 nan 8.300 nan 0.000 0.478 95 F N 4.431 124.357 119.950 -0.040 0.000 2.477 95 F HA 0.066 4.593 4.527 -0.000 0.000 0.392 95 F C 1.278 177.052 175.800 -0.043 0.000 1.028 95 F CA 0.012 57.955 58.000 -0.095 0.000 1.069 95 F CB -0.000 38.968 39.000 -0.053 0.000 0.970 95 F HN 0.523 nan 8.300 nan 0.000 0.540 96 K N 1.631 122.054 120.400 0.038 0.000 2.185 96 K HA 0.049 4.369 4.320 -0.000 0.000 0.245 96 K C 1.383 178.042 176.600 0.098 0.000 1.035 96 K CA 0.872 57.185 56.287 0.045 0.000 0.847 96 K CB 0.137 32.606 32.500 -0.052 0.000 1.056 96 K HN 0.768 nan 8.250 nan 0.000 0.518 97 S N -0.657 115.097 115.700 0.091 0.000 2.298 97 S HA -0.286 4.184 4.470 -0.000 0.000 0.240 97 S C 0.412 175.052 174.600 0.068 0.000 1.197 97 S CA 1.992 60.228 58.200 0.059 0.000 1.575 97 S CB -1.626 61.584 63.200 0.017 0.000 2.016 97 S HN 0.894 nan 8.310 nan 0.000 0.604 98 N N -0.298 118.465 118.700 0.105 0.000 1.986 98 N HA 0.396 5.136 4.740 -0.000 0.000 0.227 98 N C 0.315 175.908 175.510 0.139 0.000 1.387 98 N CA 0.851 53.958 53.050 0.093 0.000 0.810 98 N CB 0.555 39.075 38.487 0.055 0.000 1.140 98 N HN 1.078 nan 8.380 nan 0.000 0.504 99 S N -0.031 115.816 115.700 0.245 0.000 3.559 99 S HA -0.254 4.216 4.470 -0.000 0.000 0.369 99 S C 0.828 175.554 174.600 0.210 0.000 0.987 99 S CA 0.906 59.287 58.200 0.301 0.000 1.187 99 S CB -1.306 61.935 63.200 0.067 0.000 0.914 99 S HN 0.549 nan 8.310 nan 0.000 0.480 100 E N 1.075 121.428 120.200 0.256 0.000 2.511 100 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 100 E C 0.517 177.233 176.600 0.194 0.000 1.066 100 E CA 1.095 57.625 56.400 0.217 0.000 0.871 100 E CB -0.298 29.570 29.700 0.280 0.000 0.863 100 E HN 0.664 nan 8.360 nan 0.000 0.520 101 T N 0.926 115.602 114.554 0.203 0.000 2.348 101 T HA -0.271 4.079 4.350 -0.000 0.000 0.523 101 T C 0.318 175.015 174.700 -0.005 0.000 0.831 101 T CA 0.647 62.826 62.100 0.131 0.000 2.766 101 T CB -1.587 67.351 68.868 0.118 0.000 1.696 101 T HN 0.401 nan 8.240 nan 0.000 0.448 102 I N 0.000 120.415 120.570 -0.258 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.034 61.300 -0.444 0.000 1.566 102 I CB 0.000 37.391 38.000 -1.016 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494