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 2vhm_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TIK 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 A N 1.592 124.431 122.820 0.032 0.000 3.002 2 A HA 0.381 4.701 4.320 0.000 0.000 0.169 2 A C 0.984 178.588 177.584 0.034 0.000 0.967 2 A CA 1.521 53.578 52.037 0.034 0.000 1.052 2 A CB -0.523 18.504 19.000 0.044 0.000 0.833 2 A HN 1.405 nan 8.150 nan 0.000 0.565 3 K N -1.640 118.786 120.400 0.044 0.000 5.379 3 K HA -0.039 4.281 4.320 0.000 0.000 0.486 3 K C -1.101 175.522 176.600 0.038 0.000 1.185 3 K CA 0.579 56.892 56.287 0.042 0.000 1.355 3 K CB -1.756 30.759 32.500 0.026 0.000 1.722 3 K HN 0.912 nan 8.250 nan 0.000 0.399 4 I N -0.886 119.713 120.570 0.047 0.000 6.137 4 I HA -0.069 4.101 4.170 0.000 0.000 0.312 4 I C -0.063 176.075 176.117 0.036 0.000 1.845 4 I CA 0.252 61.578 61.300 0.043 0.000 1.975 4 I CB -0.379 37.642 38.000 0.035 0.000 3.438 4 I HN 0.810 nan 8.210 nan 0.000 0.254 5 R N 4.360 124.881 120.500 0.036 0.000 3.142 5 R HA 0.601 4.941 4.340 0.000 0.000 0.260 5 R C -0.686 175.628 176.300 0.024 0.000 1.129 5 R CA -0.927 55.189 56.100 0.027 0.000 0.976 5 R CB 1.472 31.787 30.300 0.026 0.000 1.396 5 R HN 0.649 nan 8.270 nan 0.000 0.434 6 R N 1.365 121.875 120.500 0.017 0.000 2.488 6 R HA 0.010 4.350 4.340 0.000 0.000 0.317 6 R C -0.826 175.482 176.300 0.013 0.000 0.941 6 R CA 1.050 57.158 56.100 0.013 0.000 1.076 6 R CB -0.204 30.101 30.300 0.008 0.000 0.917 6 R HN 0.757 nan 8.270 nan 0.000 0.407 7 D N 1.045 121.453 120.400 0.013 0.000 3.017 7 D HA -0.124 4.516 4.640 0.000 0.000 0.220 7 D C -1.258 175.052 176.300 0.017 0.000 1.141 7 D CA 1.343 55.350 54.000 0.010 0.000 0.848 7 D CB -0.651 40.149 40.800 0.001 0.000 1.102 7 D HN 0.774 nan 8.370 nan 0.000 0.427 8 D N 1.532 121.951 120.400 0.031 0.000 2.483 8 D HA 0.119 4.759 4.640 0.000 0.000 0.220 8 D C 0.178 176.511 176.300 0.054 0.000 1.173 8 D CA -0.036 53.994 54.000 0.050 0.000 0.964 8 D CB 0.259 41.098 40.800 0.065 0.000 1.046 8 D HN 0.346 nan 8.370 nan 0.000 0.517 9 E N 0.453 120.678 120.200 0.041 0.000 2.537 9 E HA 0.164 4.514 4.350 0.000 0.000 0.269 9 E C 0.267 176.914 176.600 0.079 0.000 1.038 9 E CA 0.153 56.577 56.400 0.040 0.000 0.977 9 E CB 0.634 30.334 29.700 0.000 0.000 0.973 9 E HN 0.235 nan 8.360 nan 0.000 0.456 10 V N -1.298 118.672 119.914 0.094 0.000 3.258 10 V HA 0.558 4.678 4.120 0.000 0.000 0.299 10 V C -1.100 175.078 176.094 0.139 0.000 1.376 10 V CA -1.210 61.163 62.300 0.123 0.000 1.063 10 V CB 1.850 33.721 31.823 0.081 0.000 1.103 10 V HN 0.449 nan 8.190 nan 0.000 0.451 11 I N 0.880 121.528 120.570 0.130 0.000 2.892 11 I HA 0.631 4.801 4.170 0.000 0.000 0.306 11 I C -0.362 175.781 176.117 0.043 0.000 1.078 11 I CA -1.052 60.303 61.300 0.092 0.000 1.032 11 I CB 2.365 40.410 38.000 0.075 0.000 1.229 11 I HN 0.630 nan 8.210 nan 0.000 0.435 12 V N 5.740 125.670 119.914 0.026 0.000 2.304 12 V HA 0.248 4.368 4.120 0.000 0.000 0.269 12 V C 1.175 177.269 176.094 -0.001 0.000 1.036 12 V CA -0.324 61.984 62.300 0.014 0.000 0.840 12 V CB 0.885 32.717 31.823 0.016 0.000 1.036 12 V HN 0.664 nan 8.190 nan 0.000 0.466 13 L N 4.040 125.260 121.223 -0.005 0.000 2.017 13 L HA 0.010 4.350 4.340 0.000 0.000 0.208 13 L C 1.306 178.169 176.870 -0.012 0.000 1.073 13 L CA 1.773 56.604 54.840 -0.015 0.000 0.745 13 L CB 0.328 42.378 42.059 -0.016 0.000 0.894 13 L HN 0.898 nan 8.230 nan 0.000 0.432 14 T N -2.525 112.026 114.554 -0.006 0.000 2.876 14 T HA 0.645 4.995 4.350 0.000 0.000 0.289 14 T C -0.095 174.604 174.700 -0.001 0.000 1.014 14 T CA -0.234 61.863 62.100 -0.005 0.000 0.986 14 T CB 1.737 70.602 68.868 -0.005 0.000 1.021 14 T HN 0.474 nan 8.240 nan 0.000 0.458 15 G N 1.718 110.517 108.800 -0.001 0.000 3.313 15 G HA2 0.140 4.100 3.960 0.000 0.000 0.563 15 G HA3 0.140 4.100 3.960 0.000 0.000 0.563 15 G C 0.101 175.003 174.900 0.003 0.000 1.037 15 G CA 0.346 45.447 45.100 0.001 0.000 0.848 15 G HN 1.607 nan 8.290 nan 0.000 0.416 16 K N -0.172 120.230 120.400 0.002 0.000 3.584 16 K HA -0.224 4.096 4.320 0.000 0.000 0.300 16 K C 0.649 177.252 176.600 0.006 0.000 1.285 16 K CA 2.956 59.246 56.287 0.004 0.000 1.008 16 K CB -1.320 31.183 32.500 0.005 0.000 1.271 16 K HN 0.864 nan 8.250 nan 0.000 0.447 17 D N -1.122 119.282 120.400 0.006 0.000 2.619 17 D HA 0.141 4.781 4.640 0.000 0.000 0.300 17 D C -1.049 175.257 176.300 0.010 0.000 1.502 17 D CA -0.318 53.687 54.000 0.009 0.000 0.865 17 D CB 0.421 41.228 40.800 0.012 0.000 1.343 17 D HN 0.309 nan 8.370 nan 0.000 0.447 18 K N -0.296 120.107 120.400 0.004 0.000 2.542 18 K HA 0.347 4.667 4.320 0.000 0.000 0.276 18 K C 1.501 178.103 176.600 0.003 0.000 0.963 18 K CA 1.120 57.407 56.287 0.000 0.000 0.975 18 K CB 0.167 32.662 32.500 -0.008 0.000 0.901 18 K HN 0.113 nan 8.250 nan 0.000 0.506 19 G N 0.769 109.570 108.800 0.000 0.000 2.396 19 G HA2 -0.362 3.598 3.960 0.000 0.000 0.242 19 G HA3 -0.362 3.598 3.960 0.000 0.000 0.242 19 G C -0.294 174.627 174.900 0.036 0.000 1.069 19 G CA 0.302 45.406 45.100 0.007 0.000 0.633 19 G HN 0.528 nan 8.290 nan 0.000 0.517 20 K N 1.643 122.063 120.400 0.034 0.000 2.416 20 K HA 0.291 4.611 4.320 0.000 0.000 0.283 20 K C 0.911 177.548 176.600 0.061 0.000 1.037 20 K CA -0.509 55.804 56.287 0.043 0.000 0.995 20 K CB 0.532 33.051 32.500 0.032 0.000 0.938 20 K HN 0.131 nan 8.250 nan 0.000 0.475 21 R N 0.840 121.384 120.500 0.073 0.000 2.784 21 R HA 0.082 4.422 4.340 0.000 0.000 0.266 21 R C 0.367 176.703 176.300 0.060 0.000 1.044 21 R CA 0.263 56.414 56.100 0.086 0.000 1.151 21 R CB 0.794 31.139 30.300 0.075 0.000 1.037 21 R HN 0.919 nan 8.270 nan 0.000 0.478 22 G N 2.628 111.464 108.800 0.061 0.000 2.975 22 G HA2 0.203 4.163 3.960 0.000 0.000 0.299 22 G HA3 0.203 4.163 3.960 0.000 0.000 0.299 22 G C -0.098 174.825 174.900 0.037 0.000 1.587 22 G CA -0.549 44.578 45.100 0.044 0.000 1.052 22 G HN 0.544 nan 8.290 nan 0.000 0.545 23 K N 0.712 121.127 120.400 0.025 0.000 2.443 23 K HA 0.753 5.073 4.320 0.000 0.000 0.284 23 K C 1.327 177.936 176.600 0.015 0.000 0.992 23 K CA 0.003 56.300 56.287 0.017 0.000 1.292 23 K CB -0.015 32.489 32.500 0.006 0.000 1.705 23 K HN 0.354 nan 8.250 nan 0.000 0.778 24 V N -0.392 119.527 119.914 0.009 0.000 0.653 24 V HA -0.504 3.616 4.120 0.000 0.000 0.092 24 V C 0.593 176.693 176.094 0.011 0.000 1.285 24 V CA 2.756 65.061 62.300 0.007 0.000 3.217 24 V CB -2.182 29.644 31.823 0.005 0.000 0.450 24 V HN 1.039 nan 8.190 nan 0.000 0.444 25 K N -1.083 119.324 120.400 0.012 0.000 1.016 25 K HA -0.193 4.127 4.320 0.000 0.000 0.786 25 K C -0.182 176.425 176.600 0.011 0.000 1.947 25 K CA 1.058 57.353 56.287 0.014 0.000 1.330 25 K CB -0.556 31.956 32.500 0.020 0.000 2.468 25 K HN 0.876 nan 8.250 nan 0.000 0.366 26 N N -0.764 117.943 118.700 0.012 0.000 3.993 26 N HA 0.528 5.268 4.740 0.000 0.000 0.204 26 N C -2.155 173.362 175.510 0.011 0.000 1.071 26 N CA 0.054 53.110 53.050 0.010 0.000 1.076 26 N CB 1.785 40.276 38.487 0.007 0.000 1.644 26 N HN 0.449 nan 8.380 nan 0.000 0.650 27 V N 2.863 122.783 119.914 0.010 0.000 3.156 27 V HA 0.704 4.824 4.120 0.000 0.000 0.306 27 V C -1.187 174.913 176.094 0.009 0.000 1.468 27 V CA -0.502 61.805 62.300 0.011 0.000 1.047 27 V CB 2.092 33.923 31.823 0.013 0.000 1.078 27 V HN 0.612 nan 8.190 nan 0.000 0.468 28 L N -0.228 121.001 121.223 0.009 0.000 2.218 28 L HA 0.621 4.961 4.340 0.000 0.000 0.243 28 L C -0.549 176.327 176.870 0.009 0.000 1.132 28 L CA -0.792 54.053 54.840 0.008 0.000 1.052 28 L CB 2.182 44.245 42.059 0.007 0.000 1.599 28 L HN 0.540 nan 8.230 nan 0.000 0.468 29 S N -0.463 115.242 115.700 0.009 0.000 2.499 29 S HA 0.384 4.854 4.470 0.000 0.000 0.279 29 S C 0.432 175.037 174.600 0.008 0.000 1.219 29 S CA -0.075 58.130 58.200 0.009 0.000 1.062 29 S CB 1.495 64.700 63.200 0.008 0.000 0.978 29 S HN 0.710 nan 8.310 nan 0.000 0.489 30 S N 1.029 116.734 115.700 0.008 0.000 1.799 30 S HA -0.195 4.275 4.470 0.000 0.000 0.230 30 S C 1.252 175.856 174.600 0.008 0.000 0.932 30 S CA 1.421 59.626 58.200 0.007 0.000 1.516 30 S CB -1.845 61.359 63.200 0.006 0.000 1.962 30 S HN 1.115 nan 8.310 nan 0.000 0.542 31 G N 2.602 111.406 108.800 0.008 0.000 2.378 31 G HA2 0.246 4.206 3.960 0.000 0.000 0.334 31 G HA3 0.246 4.206 3.960 0.000 0.000 0.334 31 G C -0.205 174.700 174.900 0.009 0.000 1.339 31 G CA 0.525 45.630 45.100 0.008 0.000 1.158 31 G HN 0.709 nan 8.290 nan 0.000 0.636 32 K N -0.503 119.902 120.400 0.009 0.000 2.502 32 K HA 0.502 4.822 4.320 0.000 0.000 0.254 32 K C -0.361 176.245 176.600 0.011 0.000 0.947 32 K CA -0.901 55.392 56.287 0.010 0.000 0.834 32 K CB 2.014 34.520 32.500 0.010 0.000 1.112 32 K HN 0.451 nan 8.250 nan 0.000 0.427 33 V N 0.998 120.919 119.914 0.013 0.000 2.788 33 V HA 0.073 4.193 4.120 0.000 0.000 0.307 33 V C 0.617 176.720 176.094 0.015 0.000 1.069 33 V CA 0.126 62.435 62.300 0.015 0.000 1.173 33 V CB -0.282 31.552 31.823 0.017 0.000 0.925 33 V HN 0.881 nan 8.190 nan 0.000 0.492 34 I N 2.043 122.622 120.570 0.015 0.000 4.050 34 I HA 0.221 4.391 4.170 0.000 0.000 0.327 34 I C 1.123 177.250 176.117 0.016 0.000 1.473 34 I CA -0.299 61.010 61.300 0.014 0.000 1.124 34 I CB 0.433 38.439 38.000 0.011 0.000 1.129 34 I HN 0.651 nan 8.210 nan 0.000 0.428 35 V N 1.675 121.601 119.914 0.020 0.000 0.689 35 V HA -0.453 3.668 4.120 0.000 0.000 0.092 35 V C 1.534 177.640 176.094 0.021 0.000 0.795 35 V CA 2.402 64.716 62.300 0.024 0.000 3.101 35 V CB -0.928 30.910 31.823 0.024 0.000 0.198 35 V HN 0.682 nan 8.190 nan 0.000 0.107 36 E N -1.717 118.495 120.200 0.020 0.000 1.376 36 E HA 0.077 4.427 4.350 0.000 0.000 0.202 36 E C 1.163 177.773 176.600 0.018 0.000 0.934 36 E CA 0.986 57.396 56.400 0.018 0.000 0.997 36 E CB -0.366 29.345 29.700 0.018 0.000 4.505 36 E HN 0.825 nan 8.360 nan 0.000 0.688 37 G N 0.511 109.323 108.800 0.020 0.000 2.850 37 G HA2 0.271 4.231 3.960 0.000 0.000 0.211 37 G HA3 0.271 4.231 3.960 0.000 0.000 0.211 37 G C 0.671 175.581 174.900 0.017 0.000 1.124 37 G CA -0.054 45.057 45.100 0.019 0.000 0.769 37 G HN 0.032 nan 8.290 nan 0.000 0.535 38 I N 2.416 122.996 120.570 0.017 0.000 2.315 38 I HA 0.314 4.484 4.170 0.000 0.000 0.291 38 I C -0.396 175.731 176.117 0.017 0.000 1.006 38 I CA -0.507 60.803 61.300 0.016 0.000 1.265 38 I CB 0.815 38.825 38.000 0.016 0.000 1.387 38 I HN 0.304 nan 8.210 nan 0.000 0.475 39 N N 7.085 125.795 118.700 0.017 0.000 7.398 39 N HA -0.017 4.723 4.740 0.000 0.000 0.090 39 N C -2.591 172.930 175.510 0.018 0.000 0.909 39 N CA -0.711 52.350 53.050 0.019 0.000 1.210 39 N CB 0.594 39.093 38.487 0.020 0.000 1.316 39 N HN 0.591 nan 8.380 nan 0.000 1.133 40 L N 3.362 124.597 121.223 0.020 0.000 2.431 40 L HA 0.450 4.790 4.340 0.000 0.000 0.266 40 L C 0.606 177.488 176.870 0.021 0.000 0.978 40 L CA -0.611 54.240 54.840 0.018 0.000 0.822 40 L CB 1.655 43.722 42.059 0.014 0.000 1.310 40 L HN 0.726 nan 8.230 nan 0.000 0.409 41 V N 4.793 124.719 119.914 0.020 0.000 5.530 41 V HA -0.282 3.838 4.120 0.000 0.000 0.249 41 V C -0.587 175.524 176.094 0.030 0.000 0.971 41 V CA 1.146 63.460 62.300 0.023 0.000 0.952 41 V CB -0.591 31.241 31.823 0.016 0.000 0.932 41 V HN 0.833 nan 8.190 nan 0.000 0.413 42 K N 5.398 125.826 120.400 0.047 0.000 2.203 42 K HA 0.807 5.127 4.320 0.000 0.000 0.251 42 K C -0.534 176.126 176.600 0.099 0.000 0.944 42 K CA -0.562 55.770 56.287 0.074 0.000 0.829 42 K CB 1.793 34.361 32.500 0.113 0.000 1.125 42 K HN 0.850 nan 8.250 nan 0.000 0.430 43 K N 0.620 121.077 120.400 0.096 0.000 2.716 43 K HA 0.420 4.740 4.320 0.000 0.000 0.249 43 K C -1.131 175.501 176.600 0.054 0.000 1.004 43 K CA -0.597 55.742 56.287 0.088 0.000 0.968 43 K CB 0.560 33.076 32.500 0.027 0.000 1.214 43 K HN 0.418 nan 8.250 nan 0.000 0.476 44 H N 0.443 119.514 119.070 0.002 0.000 2.523 44 H HA 0.391 4.947 4.556 0.000 0.000 0.317 44 H C 0.334 175.663 175.328 0.002 0.000 1.511 44 H CA -0.507 55.542 56.048 0.002 0.000 1.499 44 H CB 0.720 30.483 29.762 0.002 0.000 1.742 44 H HN 0.644 nan 8.280 nan 0.000 0.750 45 Q N 0.153 120.035 119.800 0.136 0.000 2.394 45 Q HA 0.317 4.657 4.340 0.000 0.000 0.166 45 Q C -0.478 175.562 176.000 0.067 0.000 1.037 45 Q CA -0.769 55.075 55.803 0.069 0.000 1.023 45 Q CB 0.675 29.439 28.738 0.044 0.000 2.067 45 Q HN 0.497 nan 8.270 nan 0.000 0.502 46 K N -0.201 120.225 120.400 0.042 0.000 2.984 46 K HA 0.329 4.649 4.320 0.000 0.000 0.211 46 K C -2.954 173.659 176.600 0.022 0.000 1.174 46 K CA -1.593 54.712 56.287 0.030 0.000 0.978 46 K CB 1.389 33.903 32.500 0.023 0.000 1.212 46 K HN 0.167 nan 8.250 nan 0.000 0.589 47 P HA 0.141 nan 4.420 nan 0.000 0.220 47 P C -0.544 176.763 177.300 0.012 0.000 1.806 47 P CA -0.315 62.796 63.100 0.017 0.000 0.976 47 P CB 0.317 32.029 31.700 0.021 0.000 1.952 48 V N 2.724 122.644 119.914 0.010 0.000 2.266 48 V HA 0.186 4.306 4.120 0.000 0.000 0.266 48 V C -1.476 174.621 176.094 0.006 0.000 1.036 48 V CA -1.619 60.685 62.300 0.007 0.000 0.828 48 V CB 1.379 33.205 31.823 0.005 0.000 1.081 48 V HN 0.107 nan 8.190 nan 0.000 0.449 49 P HA -0.234 nan 4.420 nan 0.000 0.220 49 P C 1.145 178.447 177.300 0.004 0.000 1.144 49 P CA 1.794 64.897 63.100 0.005 0.000 0.808 49 P CB 0.281 31.983 31.700 0.004 0.000 0.763 50 A N -0.712 122.110 122.820 0.003 0.000 2.311 50 A HA 0.047 4.367 4.320 0.000 0.000 0.269 50 A C 1.473 179.059 177.584 0.003 0.000 1.514 50 A CA 0.171 52.210 52.037 0.003 0.000 0.827 50 A CB -0.881 18.120 19.000 0.002 0.000 1.358 50 A HN 0.144 nan 8.150 nan 0.000 0.549 51 L N -0.493 120.731 121.223 0.003 0.000 2.567 51 L HA 0.038 4.378 4.340 0.000 0.000 0.225 51 L C 0.373 177.245 176.870 0.003 0.000 1.119 51 L CA 0.142 54.984 54.840 0.003 0.000 0.871 51 L CB -0.336 41.725 42.059 0.002 0.000 1.036 51 L HN 0.600 nan 8.230 nan 0.000 0.459 52 N N 1.491 120.193 118.700 0.003 0.000 2.542 52 N HA -0.038 4.702 4.740 0.000 0.000 0.234 52 N C -0.435 175.078 175.510 0.004 0.000 1.257 52 N CA 0.340 53.392 53.050 0.003 0.000 0.883 52 N CB -0.069 38.419 38.487 0.001 0.000 1.197 52 N HN 0.532 nan 8.380 nan 0.000 0.488 53 Q N 0.221 120.025 119.800 0.006 0.000 2.636 53 Q HA 0.243 4.583 4.340 0.000 0.000 0.233 53 Q C -1.859 174.147 176.000 0.010 0.000 1.143 53 Q CA -1.582 54.227 55.803 0.009 0.000 0.969 53 Q CB 1.138 29.882 28.738 0.010 0.000 1.185 53 Q HN 0.142 nan 8.270 nan 0.000 0.546 54 P HA 0.025 nan 4.420 nan 0.000 0.209 54 P C 0.811 178.121 177.300 0.015 0.000 1.201 54 P CA 1.233 64.339 63.100 0.011 0.000 0.911 54 P CB 0.408 32.113 31.700 0.008 0.000 0.758 55 G N -4.125 104.688 108.800 0.022 0.000 4.018 55 G HA2 0.229 4.189 3.960 0.000 0.000 0.195 55 G HA3 0.229 4.189 3.960 0.000 0.000 0.195 55 G C 0.969 175.896 174.900 0.045 0.000 1.019 55 G CA 0.657 45.775 45.100 0.030 0.000 0.871 55 G HN 0.539 nan 8.290 nan 0.000 0.339 56 G N 0.356 109.177 108.800 0.034 0.000 2.284 56 G HA2 -0.190 3.770 3.960 0.000 0.000 0.230 56 G HA3 -0.190 3.770 3.960 0.000 0.000 0.230 56 G C 1.376 176.302 174.900 0.043 0.000 1.021 56 G CA 1.088 46.210 45.100 0.036 0.000 0.619 56 G HN 1.678 nan 8.290 nan 0.000 0.510 57 I N 1.935 122.534 120.570 0.048 0.000 4.862 57 I HA -0.262 3.908 4.170 0.000 0.000 0.047 57 I C 1.780 177.919 176.117 0.038 0.000 0.639 57 I CA 1.916 63.243 61.300 0.044 0.000 0.572 57 I CB -0.849 37.168 38.000 0.029 0.000 0.541 57 I HN 1.016 nan 8.210 nan 0.000 0.240 58 V N 2.172 122.101 119.914 0.025 0.000 2.889 58 V HA -0.144 3.976 4.120 0.000 0.000 0.293 58 V C 0.522 176.628 176.094 0.020 0.000 1.273 58 V CA 0.967 63.279 62.300 0.020 0.000 1.365 58 V CB -1.746 30.086 31.823 0.014 0.000 0.837 58 V HN 0.799 nan 8.190 nan 0.000 0.492 59 E N 1.773 121.986 120.200 0.022 0.000 9.117 59 E HA -0.169 4.181 4.350 0.000 0.000 0.474 59 E C -0.138 176.475 176.600 0.021 0.000 1.367 59 E CA 0.734 57.145 56.400 0.018 0.000 2.381 59 E CB -0.253 29.454 29.700 0.011 0.000 1.023 59 E HN 0.787 nan 8.360 nan 0.000 0.272 60 K N 0.186 120.597 120.400 0.017 0.000 1.635 60 K HA 0.195 4.515 4.320 0.000 0.000 0.291 60 K C -1.606 175.001 176.600 0.012 0.000 0.814 60 K CA 0.270 56.565 56.287 0.013 0.000 0.390 60 K CB 0.228 32.744 32.500 0.027 0.000 2.869 60 K HN 0.545 nan 8.250 nan 0.000 1.015 61 E N -0.615 119.595 120.200 0.017 0.000 2.393 61 E HA 0.701 5.051 4.350 0.000 0.000 0.265 61 E C -0.869 175.743 176.600 0.019 0.000 0.941 61 E CA -0.064 56.344 56.400 0.015 0.000 0.801 61 E CB 2.014 31.721 29.700 0.012 0.000 1.313 61 E HN 0.498 nan 8.360 nan 0.000 0.435 62 A N 1.049 123.879 122.820 0.016 0.000 2.141 62 A HA 0.563 4.883 4.320 0.000 0.000 0.196 62 A C 1.264 178.857 177.584 0.016 0.000 1.502 62 A CA 1.338 53.385 52.037 0.017 0.000 1.075 62 A CB -0.168 18.841 19.000 0.016 0.000 1.217 62 A HN 1.328 nan 8.150 nan 0.000 0.477 63 A N -0.589 122.240 122.820 0.014 0.000 1.888 63 A HA -0.233 4.087 4.320 0.000 0.000 0.344 63 A C 0.851 178.443 177.584 0.013 0.000 1.767 63 A CA 1.246 53.291 52.037 0.013 0.000 1.063 63 A CB -2.011 16.997 19.000 0.013 0.000 1.470 63 A HN 1.980 nan 8.150 nan 0.000 0.706 64 I N -1.714 118.863 120.570 0.013 0.000 9.182 64 I HA -0.172 3.998 4.170 0.000 0.000 0.126 64 I C -0.194 175.930 176.117 0.011 0.000 1.859 64 I CA 1.128 62.436 61.300 0.012 0.000 2.053 64 I CB -0.200 37.808 38.000 0.013 0.000 3.954 64 I HN 0.892 nan 8.210 nan 0.000 0.174 65 Q N 4.843 124.648 119.800 0.009 0.000 2.304 65 Q HA 0.221 4.561 4.340 0.000 0.000 0.260 65 Q C 1.016 177.022 176.000 0.009 0.000 0.965 65 Q CA 0.055 55.863 55.803 0.008 0.000 0.898 65 Q CB 1.026 29.768 28.738 0.006 0.000 1.196 65 Q HN 0.607 nan 8.270 nan 0.000 0.402 66 V N -0.036 119.884 119.914 0.009 0.000 3.559 66 V HA -0.010 4.110 4.120 0.000 0.000 0.272 66 V C 0.714 176.812 176.094 0.006 0.000 1.235 66 V CA 0.188 62.494 62.300 0.010 0.000 1.192 66 V CB -0.312 31.517 31.823 0.011 0.000 0.930 66 V HN 0.500 nan 8.190 nan 0.000 0.492 67 S N 2.831 118.534 115.700 0.004 0.000 2.670 67 S HA 0.294 4.764 4.470 0.000 0.000 0.328 67 S C 0.117 174.719 174.600 0.002 0.000 1.179 67 S CA 0.216 58.416 58.200 0.001 0.000 1.194 67 S CB -1.232 61.968 63.200 -0.000 0.000 1.359 67 S HN 0.924 nan 8.310 nan 0.000 0.555 68 N N 0.895 119.596 118.700 0.003 0.000 3.373 68 N HA 0.212 4.952 4.740 0.000 0.000 0.275 68 N C -1.797 173.718 175.510 0.008 0.000 1.489 68 N CA -0.640 52.415 53.050 0.007 0.000 0.872 68 N CB 0.969 39.464 38.487 0.014 0.000 1.555 68 N HN 0.182 nan 8.380 nan 0.000 0.500 69 V N 1.327 121.253 119.914 0.019 0.000 2.472 69 V HA 0.580 4.700 4.120 0.000 0.000 0.290 69 V C 0.305 176.427 176.094 0.047 0.000 1.037 69 V CA -0.380 61.934 62.300 0.025 0.000 0.908 69 V CB 1.091 32.933 31.823 0.031 0.000 0.985 69 V HN 0.769 nan 8.190 nan 0.000 0.454 70 A N 4.519 127.356 122.820 0.028 0.000 2.445 70 A HA 0.272 4.592 4.320 0.000 0.000 0.242 70 A C 1.443 179.108 177.584 0.136 0.000 1.075 70 A CA 0.223 52.276 52.037 0.026 0.000 0.777 70 A CB -0.047 18.897 19.000 -0.094 0.000 1.013 70 A HN 1.032 nan 8.150 nan 0.000 0.493 71 I N 2.189 122.858 120.570 0.165 0.000 2.121 71 I HA -0.224 3.946 4.170 0.000 0.000 0.243 71 I C 0.799 177.081 176.117 0.275 0.000 1.047 71 I CA 2.342 63.770 61.300 0.215 0.000 1.308 71 I CB -0.235 37.892 38.000 0.212 0.000 1.015 71 I HN 1.305 nan 8.210 nan 0.000 0.410 72 F N 0.941 121.008 119.950 0.196 0.000 2.122 72 F HA -0.299 4.228 4.527 0.000 0.000 0.483 72 F C -0.347 175.554 175.800 0.169 0.000 1.256 72 F CA 0.643 58.745 58.000 0.171 0.000 1.544 72 F CB -1.534 37.512 39.000 0.076 0.000 2.639 72 F HN 0.469 nan 8.300 nan 0.000 0.704 73 N N 1.637 120.397 118.700 0.101 0.000 1.986 73 N HA 0.559 5.299 4.740 0.000 0.000 0.227 73 N C 0.289 175.879 175.510 0.133 0.000 1.387 73 N CA -0.061 52.942 53.050 -0.079 0.000 0.810 73 N CB 0.909 39.364 38.487 -0.053 0.000 1.140 73 N HN 0.894 nan 8.380 nan 0.000 0.504 74 A N 0.854 123.867 122.820 0.323 0.000 3.110 74 A HA 0.862 5.182 4.320 0.000 0.000 0.206 74 A C 1.541 179.318 177.584 0.321 0.000 2.150 74 A CA 0.634 52.829 52.037 0.262 0.000 1.708 74 A CB -1.020 18.100 19.000 0.200 0.000 1.207 74 A HN 0.154 nan 8.150 nan 0.000 0.367 75 A N -0.838 122.103 122.820 0.202 0.000 2.889 75 A HA 0.499 4.819 4.320 0.000 0.000 0.200 75 A C 0.917 178.350 177.584 -0.252 0.000 1.799 75 A CA 1.745 53.804 52.037 0.037 0.000 0.670 75 A CB -0.914 18.082 19.000 -0.005 0.000 1.241 75 A HN 1.430 nan 8.150 nan 0.000 0.479 76 T N -4.665 109.687 114.554 -0.336 0.000 3.032 76 T HA 0.588 4.938 4.350 0.000 0.000 0.312 76 T C 0.361 174.912 174.700 -0.250 0.000 1.078 76 T CA 0.410 62.110 62.100 -0.666 0.000 1.028 76 T CB 1.143 69.623 68.868 -0.646 0.000 1.091 76 T HN 2.353 nan 8.240 nan 0.000 0.457 77 G N 1.918 110.649 108.800 -0.116 0.000 3.692 77 G HA2 -0.026 3.934 3.960 0.000 0.000 0.265 77 G HA3 -0.026 3.934 3.960 0.000 0.000 0.265 77 G C -0.561 174.334 174.900 -0.007 0.000 1.733 77 G CA 0.018 45.103 45.100 -0.024 0.000 1.144 77 G HN 1.350 nan 8.290 nan 0.000 0.602 78 K N -0.407 119.971 120.400 -0.037 0.000 6.806 78 K HA 0.141 4.461 4.320 0.000 0.000 0.764 78 K C 0.023 176.567 176.600 -0.094 0.000 2.469 78 K CA 1.040 57.290 56.287 -0.063 0.000 1.793 78 K CB -1.501 30.951 32.500 -0.080 0.000 2.301 78 K HN 2.160 nan 8.250 nan 0.000 0.246 79 A N 3.345 126.124 122.820 -0.069 0.000 2.376 79 A HA 0.299 4.619 4.320 0.000 0.000 0.298 79 A C 0.506 178.045 177.584 -0.074 0.000 1.271 79 A CA 0.101 52.101 52.037 -0.062 0.000 0.926 79 A CB -0.153 18.822 19.000 -0.041 0.000 1.141 79 A HN 0.477 nan 8.150 nan 0.000 0.539 80 D N 1.632 121.980 120.400 -0.086 0.000 2.722 80 D HA 0.219 4.859 4.640 0.000 0.000 0.239 80 D C 0.058 176.346 176.300 -0.020 0.000 1.249 80 D CA -0.345 53.602 54.000 -0.088 0.000 0.830 80 D CB 0.010 40.711 40.800 -0.164 0.000 1.025 80 D HN 0.201 nan 8.370 nan 0.000 0.486 81 R N 0.352 120.836 120.500 -0.026 0.000 2.248 81 R HA 0.523 4.863 4.340 0.000 0.000 0.337 81 R C -0.748 175.523 176.300 -0.049 0.000 1.106 81 R CA -0.288 55.802 56.100 -0.018 0.000 0.959 81 R CB 0.550 30.836 30.300 -0.022 0.000 1.075 81 R HN 0.068 nan 8.270 nan 0.000 0.480 82 V N 0.126 120.019 119.914 -0.034 0.000 3.188 82 V HA 0.850 4.970 4.120 0.000 0.000 0.305 82 V C -0.036 176.027 176.094 -0.053 0.000 1.232 82 V CA -1.271 60.923 62.300 -0.177 0.000 1.043 82 V CB 2.489 34.022 31.823 -0.484 0.000 1.068 82 V HN 0.650 nan 8.190 nan 0.000 0.439 83 G N 0.339 109.063 108.800 -0.126 0.000 2.704 83 G HA2 0.661 4.621 3.960 0.000 0.000 0.280 83 G HA3 0.661 4.621 3.960 0.000 0.000 0.280 83 G C -1.615 173.389 174.900 0.173 0.000 1.499 83 G CA -0.255 44.892 45.100 0.079 0.000 1.146 83 G HN 0.431 nan 8.290 nan 0.000 0.558 84 F N 1.495 121.606 119.950 0.269 0.000 2.456 84 F HA 0.858 5.385 4.527 0.000 0.000 0.364 84 F C 0.827 176.755 175.800 0.213 0.000 1.092 84 F CA -0.525 57.653 58.000 0.296 0.000 1.125 84 F CB 1.619 40.852 39.000 0.389 0.000 1.543 84 F HN 0.455 nan 8.300 nan 0.000 0.504 85 R N -1.126 119.684 120.500 0.515 0.000 2.844 85 R HA 0.411 4.751 4.340 0.000 0.000 0.264 85 R C -1.059 175.579 176.300 0.564 0.000 1.077 85 R CA -0.730 55.618 56.100 0.413 0.000 0.953 85 R CB 0.648 31.210 30.300 0.436 0.000 1.272 85 R HN 0.467 nan 8.270 nan 0.000 0.447 86 F N -0.818 119.210 119.950 0.130 0.000 3.030 86 F HA -0.304 4.223 4.527 0.000 0.000 0.302 86 F C -0.049 175.818 175.800 0.110 0.000 0.749 86 F CA 1.292 59.356 58.000 0.107 0.000 1.040 86 F CB -1.587 37.472 39.000 0.100 0.000 1.383 86 F HN 0.477 nan 8.300 nan 0.000 0.368 87 E N -0.727 119.628 120.200 0.258 0.000 2.339 87 E HA 0.496 4.846 4.350 0.000 0.000 0.262 87 E C 0.223 176.883 176.600 0.100 0.000 0.934 87 E CA -0.876 55.619 56.400 0.159 0.000 0.802 87 E CB 1.307 31.090 29.700 0.138 0.000 1.275 87 E HN -0.010 nan 8.360 nan 0.000 0.427 88 D N -0.581 119.856 120.400 0.061 0.000 3.565 88 D HA -0.240 4.400 4.640 0.000 0.000 0.257 88 D C 0.645 176.964 176.300 0.032 0.000 1.938 88 D CA 2.231 56.256 54.000 0.041 0.000 1.130 88 D CB -0.676 40.150 40.800 0.043 0.000 0.859 88 D HN 0.832 nan 8.370 nan 0.000 1.039 89 G N -0.948 107.869 108.800 0.028 0.000 4.080 89 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 89 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 89 G C 0.731 175.641 174.900 0.017 0.000 0.843 89 G CA 0.978 46.089 45.100 0.017 0.000 0.856 89 G HN 0.583 nan 8.290 nan 0.000 0.616 90 K N -0.075 120.337 120.400 0.021 0.000 2.353 90 K HA 0.563 4.883 4.320 0.000 0.000 0.195 90 K C 1.448 178.064 176.600 0.028 0.000 1.031 90 K CA 0.569 56.867 56.287 0.020 0.000 1.079 90 K CB 0.459 32.968 32.500 0.015 0.000 0.857 90 K HN 0.188 nan 8.250 nan 0.000 0.535 91 K N -0.694 119.728 120.400 0.038 0.000 2.907 91 K HA 0.047 4.367 4.320 0.000 0.000 0.175 91 K C -0.303 176.342 176.600 0.074 0.000 1.860 91 K CA 0.596 56.915 56.287 0.052 0.000 1.404 91 K CB 1.305 33.837 32.500 0.054 0.000 2.100 91 K HN -0.126 nan 8.250 nan 0.000 0.616 92 V N 3.310 123.273 119.914 0.083 0.000 5.306 92 V HA -0.288 3.832 4.120 0.000 0.000 0.296 92 V C 0.380 176.580 176.094 0.177 0.000 0.463 92 V CA 1.226 63.602 62.300 0.127 0.000 0.715 92 V CB -1.078 30.817 31.823 0.120 0.000 0.548 92 V HN 0.268 nan 8.190 nan 0.000 1.307 93 R N -0.418 120.169 120.500 0.144 0.000 2.150 93 R HA 0.533 4.873 4.340 0.000 0.000 0.086 93 R C 0.485 176.980 176.300 0.326 0.000 0.484 93 R CA 1.969 58.177 56.100 0.179 0.000 1.925 93 R CB 0.000 30.374 30.300 0.123 0.000 0.464 93 R HN 0.570 nan 8.270 nan 0.000 0.707 94 F N -4.498 115.535 119.950 0.137 0.000 4.543 94 F HA 0.351 4.878 4.527 0.000 0.000 0.306 94 F C -1.494 174.475 175.800 0.281 0.000 0.823 94 F CA -0.621 57.482 58.000 0.172 0.000 0.769 94 F CB 0.447 39.557 39.000 0.183 0.000 1.948 94 F HN 0.223 nan 8.300 nan 0.000 0.439 95 F N 0.646 120.893 119.950 0.494 0.000 3.485 95 F HA 0.272 4.799 4.527 0.000 0.000 0.328 95 F C -1.433 174.576 175.800 0.347 0.000 1.111 95 F CA -0.810 57.350 58.000 0.267 0.000 0.847 95 F CB 0.645 39.678 39.000 0.056 0.000 1.558 95 F HN 0.381 nan 8.300 nan 0.000 0.491 96 K N 2.173 122.352 120.400 -0.368 0.000 2.437 96 K HA 0.123 4.443 4.320 0.000 0.000 0.277 96 K C -0.487 176.143 176.600 0.049 0.000 1.073 96 K CA 0.324 56.429 56.287 -0.304 0.000 1.105 96 K CB 0.301 32.580 32.500 -0.369 0.000 0.881 96 K HN 0.459 nan 8.250 nan 0.000 0.475 97 S N 3.533 119.239 115.700 0.009 0.000 2.808 97 S HA -0.066 4.404 4.470 0.000 0.000 0.342 97 S C 0.581 175.211 174.600 0.050 0.000 1.154 97 S CA 0.312 58.530 58.200 0.031 0.000 1.476 97 S CB -0.565 62.625 63.200 -0.016 0.000 1.290 97 S HN 0.965 nan 8.310 nan 0.000 0.582 98 N N 0.785 119.549 118.700 0.106 0.000 2.495 98 N HA -0.117 4.623 4.740 0.000 0.000 0.313 98 N C 0.365 175.966 175.510 0.152 0.000 0.827 98 N CA 1.142 54.258 53.050 0.110 0.000 1.191 98 N CB -0.505 38.046 38.487 0.106 0.000 2.383 98 N HN 0.544 nan 8.380 nan 0.000 1.206 99 S N -0.529 115.307 115.700 0.225 0.000 4.174 99 S HA 0.599 5.069 4.470 0.000 0.000 0.210 99 S C -0.699 174.124 174.600 0.371 0.000 1.163 99 S CA 0.021 58.363 58.200 0.237 0.000 1.560 99 S CB 1.313 64.625 63.200 0.186 0.000 1.473 99 S HN 0.391 nan 8.310 nan 0.000 0.742 100 E N 0.503 120.858 120.200 0.258 0.000 2.450 100 E HA 0.484 4.834 4.350 0.000 0.000 0.272 100 E C -0.844 175.448 176.600 -0.514 0.000 0.967 100 E CA -0.846 55.581 56.400 0.044 0.000 0.818 100 E CB 0.840 30.549 29.700 0.014 0.000 1.401 100 E HN 0.620 nan 8.360 nan 0.000 0.450 101 T N 0.339 114.089 114.554 -1.339 0.000 2.830 101 T HA 0.101 4.451 4.350 0.000 0.000 0.282 101 T C -0.036 174.360 174.700 -0.505 0.000 1.024 101 T CA 0.374 61.838 62.100 -1.060 0.000 1.144 101 T CB -0.510 67.771 68.868 -0.979 0.000 1.035 101 T HN 0.393 nan 8.240 nan 0.000 0.507 102 I N 2.743 123.095 120.570 -0.364 0.000 2.827 102 I HA 0.762 4.932 4.170 0.000 0.000 0.298 102 I C 0.096 176.043 176.117 -0.283 0.000 1.235 102 I CA -1.059 59.989 61.300 -0.420 0.000 1.021 102 I CB 2.041 39.509 38.000 -0.886 0.000 1.259 102 I HN 1.040 nan 8.210 nan 0.000 0.427 103 K N 0.000 120.253 120.400 -0.246 0.000 2.780 103 K HA 0.000 4.320 4.320 0.000 0.000 0.191 103 K CA 0.000 nan 56.287 nan 0.000 0.838 103 K CB 0.000 nan 32.500 nan 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543