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 2vkf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVAIGAVRT DATA SEQUENCE YQTEVQVAFE LD 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.783 176.094 -0.518 0.000 1.182 2 V CA 0.000 62.080 62.300 -0.366 0.000 1.235 2 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 3 F N 2.537 122.426 119.950 -0.102 0.000 2.432 3 F HA 0.756 5.283 4.527 0.000 0.000 0.329 3 F C 0.242 175.825 175.800 -0.362 0.000 1.076 3 F CA -0.510 57.349 58.000 -0.235 0.000 1.018 3 F CB 1.783 40.690 39.000 -0.154 0.000 1.201 3 F HN 0.377 nan 8.300 nan 0.000 0.489 4 K N 2.007 122.108 120.400 -0.499 0.000 2.375 4 K HA 0.530 4.849 4.320 -0.001 0.000 0.249 4 K C -1.469 174.753 176.600 -0.630 0.000 0.942 4 K CA -0.836 55.090 56.287 -0.602 0.000 0.806 4 K CB 1.647 33.647 32.500 -0.834 0.000 1.227 4 K HN 0.618 nan 8.250 nan 0.000 0.430 5 K N 1.979 122.215 120.400 -0.272 0.000 2.270 5 K HA 0.458 4.778 4.320 -0.001 0.000 0.255 5 K C -1.290 175.331 176.600 0.035 0.000 0.936 5 K CA -0.937 55.273 56.287 -0.128 0.000 0.809 5 K CB 2.299 34.727 32.500 -0.120 0.000 1.131 5 K HN 0.222 nan 8.250 nan 0.000 0.427 6 V N 3.265 123.252 119.914 0.122 0.000 2.555 6 V HA 0.310 4.430 4.120 -0.001 0.000 0.302 6 V C -0.922 175.197 176.094 0.043 0.000 1.038 6 V CA -0.995 61.367 62.300 0.105 0.000 0.887 6 V CB 1.695 33.599 31.823 0.134 0.000 0.991 6 V HN 0.533 nan 8.190 nan 0.000 0.434 7 L N 6.498 127.739 121.223 0.030 0.000 2.270 7 L HA 0.572 4.912 4.340 -0.001 0.000 0.286 7 L C -0.750 176.130 176.870 0.017 0.000 1.059 7 L CA 0.485 55.336 54.840 0.019 0.000 0.839 7 L CB 0.125 42.194 42.059 0.017 0.000 1.221 7 L HN 0.510 nan 8.230 nan 0.000 0.431 8 L N 3.892 125.124 121.223 0.015 0.000 2.362 8 L HA 0.598 4.938 4.340 -0.001 0.000 0.271 8 L C -0.116 176.766 176.870 0.020 0.000 1.002 8 L CA -0.630 54.219 54.840 0.014 0.000 0.818 8 L CB 2.164 44.228 42.059 0.008 0.000 1.298 8 L HN 0.377 nan 8.230 nan 0.000 0.420 9 T N 1.406 115.973 114.554 0.022 0.000 2.788 9 T HA 0.467 4.817 4.350 -0.001 0.000 0.296 9 T C 0.307 175.028 174.700 0.036 0.000 1.009 9 T CA -0.504 61.616 62.100 0.033 0.000 0.949 9 T CB 1.408 70.294 68.868 0.031 0.000 0.946 9 T HN 0.744 nan 8.240 nan 0.000 0.453 10 G N 1.999 110.829 108.800 0.049 0.000 2.477 10 G HA2 0.635 4.594 3.960 -0.001 0.000 0.304 10 G HA3 0.635 4.594 3.960 -0.001 0.000 0.304 10 G C -0.172 174.770 174.900 0.070 0.000 1.175 10 G CA -0.573 44.558 45.100 0.052 0.000 0.907 10 G HN 0.741 nan 8.290 nan 0.000 0.509 11 T N -2.621 111.970 114.554 0.061 0.000 2.903 11 T HA 0.721 5.071 4.350 -0.001 0.000 0.299 11 T C -0.619 174.122 174.700 0.069 0.000 1.093 11 T CA -0.737 61.403 62.100 0.066 0.000 1.002 11 T CB 2.012 70.900 68.868 0.035 0.000 1.127 11 T HN 1.082 nan 8.240 nan 0.000 0.488 12 S N 0.249 116.004 115.700 0.091 0.000 2.535 12 S HA 0.346 4.815 4.470 -0.001 0.000 0.272 12 S C -0.207 174.476 174.600 0.138 0.000 1.149 12 S CA -0.670 57.590 58.200 0.099 0.000 0.888 12 S CB 1.784 65.047 63.200 0.106 0.000 1.110 12 S HN 0.809 nan 8.310 nan 0.000 0.463 13 E N 1.546 121.807 120.200 0.101 0.000 2.476 13 E HA 0.077 4.426 4.350 -0.001 0.000 0.191 13 E C 0.512 177.256 176.600 0.240 0.000 1.064 13 E CA 0.146 56.616 56.400 0.116 0.000 0.866 13 E CB 0.314 30.036 29.700 0.036 0.000 0.952 13 E HN 0.475 nan 8.360 nan 0.000 0.492 14 E N -0.009 120.303 120.200 0.187 0.000 2.279 14 E HA 0.074 4.424 4.350 -0.001 0.000 0.199 14 E C 0.819 177.260 176.600 -0.265 0.000 0.893 14 E CA 0.610 57.020 56.400 0.017 0.000 0.978 14 E CB 0.655 30.348 29.700 -0.012 0.000 0.964 14 E HN 0.124 nan 8.360 nan 0.000 0.486 15 S N -1.378 114.157 115.700 -0.275 0.000 2.587 15 S HA 0.357 4.826 4.470 -0.001 0.000 0.269 15 S C 0.253 174.688 174.600 -0.274 0.000 1.154 15 S CA -0.726 57.162 58.200 -0.520 0.000 0.824 15 S CB -0.171 62.867 63.200 -0.269 0.000 1.118 15 S HN -0.006 nan 8.310 nan 0.000 0.462 16 F N 1.070 120.933 119.950 -0.145 0.000 2.126 16 F HA -0.096 4.436 4.527 0.008 0.000 0.299 16 F C 2.936 178.733 175.800 -0.004 0.000 1.096 16 F CA 1.629 59.620 58.000 -0.014 0.000 1.255 16 F CB -0.602 38.388 39.000 -0.017 0.000 0.997 16 F HN 0.659 nan 8.300 nan 0.000 0.479 17 T N -0.002 114.642 114.554 0.150 0.000 2.684 17 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 17 T C 2.217 176.957 174.700 0.067 0.000 1.036 17 T CA 1.337 63.490 62.100 0.088 0.000 1.148 17 T CB -0.597 68.299 68.868 0.047 0.000 0.863 17 T HN 0.340 nan 8.240 nan 0.000 0.436 18 A N 1.196 124.041 122.820 0.041 0.000 1.972 18 A HA 0.206 4.525 4.320 -0.001 0.000 0.219 18 A C 2.584 180.206 177.584 0.063 0.000 1.169 18 A CA 1.708 53.767 52.037 0.038 0.000 0.635 18 A CB -0.906 18.105 19.000 0.018 0.000 0.810 18 A HN 0.512 nan 8.150 nan 0.000 0.446 19 A N -0.124 122.755 122.820 0.099 0.000 1.897 19 A HA 0.239 4.558 4.320 -0.001 0.000 0.215 19 A C 2.490 180.133 177.584 0.098 0.000 1.181 19 A CA 1.773 53.881 52.037 0.119 0.000 0.620 19 A CB -0.962 18.154 19.000 0.193 0.000 0.821 19 A HN 0.986 nan 8.150 nan 0.000 0.443 20 A N 0.149 123.031 122.820 0.102 0.000 1.883 20 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 20 A C 1.800 179.417 177.584 0.055 0.000 1.186 20 A CA 1.991 54.073 52.037 0.075 0.000 0.624 20 A CB -0.656 18.389 19.000 0.074 0.000 0.822 20 A HN 0.438 nan 8.150 nan 0.000 0.444 21 D N -0.416 120.014 120.400 0.051 0.000 2.149 21 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 21 D C 1.604 177.922 176.300 0.031 0.000 0.990 21 D CA 1.620 55.642 54.000 0.037 0.000 0.839 21 D CB -0.418 40.402 40.800 0.033 0.000 0.948 21 D HN 0.563 nan 8.370 nan 0.000 0.460 22 D N 0.087 120.509 120.400 0.036 0.000 2.123 22 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 22 D C 1.915 178.228 176.300 0.021 0.000 0.992 22 D CA 1.653 55.670 54.000 0.028 0.000 0.833 22 D CB -0.037 40.785 40.800 0.036 0.000 0.954 22 D HN 0.105 nan 8.370 nan 0.000 0.455 23 A N -0.011 122.824 122.820 0.026 0.000 1.898 23 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 23 A C 2.426 180.013 177.584 0.006 0.000 1.181 23 A CA 1.188 53.235 52.037 0.017 0.000 0.620 23 A CB -0.755 18.259 19.000 0.024 0.000 0.819 23 A HN 0.372 nan 8.150 nan 0.000 0.442 24 I N -0.118 120.459 120.570 0.012 0.000 2.252 24 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 24 I C 1.865 177.980 176.117 -0.004 0.000 1.102 24 I CA 1.337 62.640 61.300 0.006 0.000 1.385 24 I CB -0.493 37.518 38.000 0.019 0.000 1.064 24 I HN 0.224 nan 8.210 nan 0.000 0.414 25 D N 0.644 121.044 120.400 0.001 0.000 2.116 25 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 25 D C 2.213 178.504 176.300 -0.016 0.000 0.998 25 D CA 1.289 55.286 54.000 -0.004 0.000 0.836 25 D CB -0.254 40.547 40.800 0.002 0.000 0.951 25 D HN 0.103 nan 8.370 nan 0.000 0.449 26 R N 0.965 121.455 120.500 -0.017 0.000 2.073 26 R HA 0.003 4.342 4.340 -0.001 0.000 0.234 26 R C 2.020 178.289 176.300 -0.052 0.000 1.134 26 R CA 1.706 57.789 56.100 -0.028 0.000 0.952 26 R CB -0.873 29.414 30.300 -0.021 0.000 0.850 26 R HN 0.095 nan 8.270 nan 0.000 0.433 27 A N 0.828 123.614 122.820 -0.057 0.000 1.892 27 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 27 A C 1.988 179.504 177.584 -0.113 0.000 1.188 27 A CA 1.971 53.948 52.037 -0.100 0.000 0.631 27 A CB -0.640 18.312 19.000 -0.080 0.000 0.822 27 A HN 0.563 nan 8.150 nan 0.000 0.447 28 E N -0.503 119.656 120.200 -0.068 0.000 2.268 28 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 28 E C 1.129 177.695 176.600 -0.056 0.000 0.995 28 E CA 0.839 57.205 56.400 -0.056 0.000 0.836 28 E CB -0.177 29.508 29.700 -0.025 0.000 0.763 28 E HN 0.535 nan 8.360 nan 0.000 0.491 29 D N -0.145 120.223 120.400 -0.054 0.000 2.219 29 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 29 D C 1.940 178.202 176.300 -0.062 0.000 0.970 29 D CA 1.621 55.593 54.000 -0.047 0.000 0.851 29 D CB 0.073 40.850 40.800 -0.038 0.000 0.943 29 D HN 0.295 nan 8.370 nan 0.000 0.488 30 T N -3.024 111.475 114.554 -0.092 0.000 2.955 30 T HA 0.278 4.627 4.350 -0.001 0.000 0.251 30 T C 0.864 175.471 174.700 -0.155 0.000 1.002 30 T CA -0.240 61.795 62.100 -0.108 0.000 0.970 30 T CB 0.532 69.334 68.868 -0.109 0.000 1.091 30 T HN -0.092 nan 8.240 nan 0.000 0.495 31 L N 1.827 122.927 121.223 -0.205 0.000 2.342 31 L HA 0.620 4.960 4.340 -0.001 0.000 0.271 31 L C -0.855 175.912 176.870 -0.172 0.000 1.008 31 L CA -1.205 53.454 54.840 -0.303 0.000 0.818 31 L CB 1.787 43.472 42.059 -0.623 0.000 1.296 31 L HN 0.046 nan 8.230 nan 0.000 0.427 32 D N 1.775 122.107 120.400 -0.113 0.000 2.229 32 D HA 0.195 4.834 4.640 -0.001 0.000 0.249 32 D C -0.069 176.263 176.300 0.054 0.000 1.027 32 D CA -0.114 53.876 54.000 -0.017 0.000 0.923 32 D CB 1.154 41.961 40.800 0.013 0.000 1.174 32 D HN 0.477 nan 8.370 nan 0.000 0.443 33 N N -0.130 118.617 118.700 0.078 0.000 2.758 33 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 33 N C -0.627 174.994 175.510 0.184 0.000 1.076 33 N CA 0.227 53.358 53.050 0.135 0.000 0.696 33 N CB -1.480 37.104 38.487 0.161 0.000 0.979 33 N HN 0.150 nan 8.380 nan 0.000 0.550 34 V N 0.712 120.697 119.914 0.119 0.000 2.521 34 V HA 0.074 4.193 4.120 -0.001 0.000 0.286 34 V C 1.610 177.771 176.094 0.112 0.000 1.034 34 V CA 0.069 62.436 62.300 0.111 0.000 1.045 34 V CB 1.648 33.491 31.823 0.033 0.000 0.974 34 V HN 0.151 nan 8.190 nan 0.000 0.480 35 V N 4.032 124.007 119.914 0.101 0.000 3.090 35 V HA 0.304 4.423 4.120 -0.001 0.000 0.237 35 V C 0.122 176.381 176.094 0.274 0.000 1.209 35 V CA 0.515 62.930 62.300 0.191 0.000 1.209 35 V CB 0.486 32.486 31.823 0.295 0.000 0.971 35 V HN 0.963 nan 8.190 nan 0.000 0.477 36 W N -1.025 120.263 121.300 -0.020 0.000 3.005 36 W HA 0.817 5.472 4.660 -0.007 0.000 0.343 36 W C -1.347 175.164 176.519 -0.013 0.000 1.243 36 W CA -0.933 56.390 57.345 -0.036 0.000 1.186 36 W CB 1.051 30.459 29.460 -0.088 0.000 1.453 36 W HN 0.001 nan 8.180 nan 0.000 0.575 37 A N 1.219 124.177 122.820 0.231 0.000 2.449 37 A HA 0.739 5.058 4.320 -0.001 0.000 0.302 37 A C -1.506 176.221 177.584 0.238 0.000 1.048 37 A CA -0.884 51.213 52.037 0.100 0.000 0.708 37 A CB 1.786 20.825 19.000 0.064 0.000 1.274 37 A HN 0.643 nan 8.150 nan 0.000 0.410 38 E N 1.080 121.383 120.200 0.171 0.000 2.176 38 E HA 0.458 4.808 4.350 -0.001 0.000 0.267 38 E C -0.996 175.649 176.600 0.076 0.000 0.893 38 E CA -0.832 55.660 56.400 0.152 0.000 0.761 38 E CB 2.321 32.130 29.700 0.183 0.000 1.133 38 E HN 0.401 nan 8.360 nan 0.000 0.409 39 V N 3.577 123.522 119.914 0.051 0.000 2.572 39 V HA -0.012 4.108 4.120 -0.001 0.000 0.291 39 V C 1.090 177.190 176.094 0.010 0.000 1.039 39 V CA 0.204 62.517 62.300 0.022 0.000 1.055 39 V CB 0.975 32.798 31.823 0.000 0.000 0.969 39 V HN 0.700 nan 8.190 nan 0.000 0.482 40 V N -0.216 119.701 119.914 0.005 0.000 3.612 40 V HA 0.538 4.658 4.120 -0.001 0.000 0.268 40 V C 0.165 176.249 176.094 -0.015 0.000 1.365 40 V CA 0.292 62.592 62.300 -0.000 0.000 1.044 40 V CB 0.712 32.541 31.823 0.011 0.000 0.820 40 V HN 0.747 nan 8.190 nan 0.000 0.444 41 D N -0.688 119.697 120.400 -0.024 0.000 2.648 41 D HA 0.557 5.197 4.640 -0.001 0.000 0.244 41 D C -1.417 174.846 176.300 -0.063 0.000 1.244 41 D CA -0.199 53.778 54.000 -0.039 0.000 0.772 41 D CB 2.344 43.136 40.800 -0.014 0.000 1.379 41 D HN 0.379 nan 8.370 nan 0.000 0.428 42 Q N 0.034 119.768 119.800 -0.109 0.000 2.379 42 Q HA 0.787 5.127 4.340 -0.001 0.000 0.278 42 Q C -0.595 175.374 176.000 -0.051 0.000 1.068 42 Q CA -1.088 54.616 55.803 -0.165 0.000 0.816 42 Q CB 2.967 31.343 28.738 -0.602 0.000 1.387 42 Q HN 0.512 nan 8.270 nan 0.000 0.413 43 G N -0.141 108.751 108.800 0.154 0.000 2.619 43 G HA2 0.662 4.622 3.960 -0.001 0.000 0.305 43 G HA3 0.662 4.622 3.960 -0.001 0.000 0.305 43 G C -1.748 173.353 174.900 0.335 0.000 1.330 43 G CA -0.491 44.736 45.100 0.213 0.000 0.789 43 G HN 0.353 nan 8.290 nan 0.000 0.487 44 V N 0.071 120.090 119.914 0.174 0.000 2.668 44 V HA 0.685 4.805 4.120 -0.001 0.000 0.304 44 V C 0.179 176.253 176.094 -0.033 0.000 1.071 44 V CA -0.570 61.750 62.300 0.033 0.000 0.894 44 V CB 1.324 33.157 31.823 0.016 0.000 1.008 44 V HN 1.460 nan 8.190 nan 0.000 0.425 45 A N 5.909 128.676 122.820 -0.088 0.000 2.309 45 A HA 0.799 5.118 4.320 -0.001 0.000 0.290 45 A C -0.315 177.202 177.584 -0.110 0.000 1.206 45 A CA -0.155 51.837 52.037 -0.074 0.000 0.850 45 A CB -0.041 18.921 19.000 -0.064 0.000 1.118 45 A HN 0.808 nan 8.150 nan 0.000 0.523 46 I N 4.002 124.529 120.570 -0.072 0.000 2.361 46 I HA 0.421 4.591 4.170 -0.001 0.000 0.282 46 I C 0.954 177.040 176.117 -0.053 0.000 1.075 46 I CA -0.001 61.256 61.300 -0.071 0.000 1.205 46 I CB 0.968 38.942 38.000 -0.044 0.000 1.406 46 I HN 0.745 nan 8.210 nan 0.000 0.481 47 G N 2.736 111.500 108.800 -0.060 0.000 3.286 47 G HA2 0.519 4.478 3.960 -0.001 0.000 0.166 47 G HA3 0.519 4.478 3.960 -0.001 0.000 0.166 47 G C 1.008 175.886 174.900 -0.038 0.000 1.155 47 G CA 0.327 45.401 45.100 -0.043 0.000 0.871 47 G HN 0.438 nan 8.290 nan 0.000 0.637 48 A N -1.082 121.718 122.820 -0.033 0.000 1.917 48 A HA 0.265 4.585 4.320 -0.001 0.000 0.219 48 A C 1.358 178.922 177.584 -0.034 0.000 1.182 48 A CA 2.541 54.561 52.037 -0.028 0.000 0.633 48 A CB -1.100 17.886 19.000 -0.023 0.000 0.819 48 A HN 1.574 nan 8.150 nan 0.000 0.448 49 V N -4.653 115.232 119.914 -0.048 0.000 3.126 49 V HA 0.681 4.800 4.120 -0.001 0.000 0.314 49 V C -0.462 175.566 176.094 -0.110 0.000 1.138 49 V CA -1.574 60.689 62.300 -0.062 0.000 1.034 49 V CB 1.579 33.370 31.823 -0.052 0.000 1.075 49 V HN 0.307 nan 8.190 nan 0.000 0.442 50 R N 0.622 121.024 120.500 -0.163 0.000 2.297 50 R HA 0.650 4.990 4.340 -0.001 0.000 0.308 50 R C -0.726 175.287 176.300 -0.477 0.000 1.029 50 R CA -0.300 55.604 56.100 -0.326 0.000 0.929 50 R CB 1.526 31.586 30.300 -0.401 0.000 1.046 50 R HN 0.865 nan 8.270 nan 0.000 0.461 51 T N 3.705 117.988 114.554 -0.451 0.000 2.809 51 T HA 0.271 4.620 4.350 -0.001 0.000 0.296 51 T C -0.705 173.731 174.700 -0.440 0.000 1.015 51 T CA -0.580 61.301 62.100 -0.365 0.000 0.954 51 T CB 0.238 69.015 68.868 -0.150 0.000 0.950 51 T HN 0.288 nan 8.240 nan 0.000 0.450 52 Y N 2.374 122.640 120.300 -0.055 0.000 2.359 52 Y HA 0.348 4.896 4.550 -0.003 0.000 0.330 52 Y C 1.176 177.125 175.900 0.082 0.000 1.143 52 Y CA -0.502 57.570 58.100 -0.047 0.000 1.318 52 Y CB 0.601 38.877 38.460 -0.306 0.000 1.234 52 Y HN 0.438 nan 8.280 nan 0.000 0.522 53 Q N 1.688 121.676 119.800 0.314 0.000 2.375 53 Q HA 0.575 4.915 4.340 -0.001 0.000 0.271 53 Q C -1.183 174.980 176.000 0.272 0.000 1.074 53 Q CA -0.946 54.993 55.803 0.227 0.000 0.808 53 Q CB 2.538 31.353 28.738 0.128 0.000 1.327 53 Q HN 0.591 nan 8.270 nan 0.000 0.441 54 T N 1.387 116.052 114.554 0.184 0.000 2.937 54 T HA 0.230 4.580 4.350 -0.001 0.000 0.297 54 T C -1.097 173.646 174.700 0.072 0.000 0.991 54 T CA -0.620 61.555 62.100 0.124 0.000 0.990 54 T CB 1.453 70.407 68.868 0.144 0.000 0.991 54 T HN 0.502 nan 8.240 nan 0.000 0.440 55 E N 2.791 123.015 120.200 0.041 0.000 2.227 55 E HA 0.563 4.913 4.350 -0.001 0.000 0.282 55 E C -0.642 175.972 176.600 0.025 0.000 1.015 55 E CA -0.754 55.664 56.400 0.030 0.000 0.823 55 E CB 0.777 30.490 29.700 0.021 0.000 1.081 55 E HN 0.514 nan 8.360 nan 0.000 0.396 56 V N 1.429 121.358 119.914 0.025 0.000 2.789 56 V HA 0.408 4.528 4.120 -0.001 0.000 0.311 56 V C -0.702 175.401 176.094 0.015 0.000 1.073 56 V CA -1.200 61.115 62.300 0.025 0.000 0.921 56 V CB 1.826 33.667 31.823 0.030 0.000 1.009 56 V HN 0.585 nan 8.190 nan 0.000 0.426 57 Q N 2.280 122.087 119.800 0.012 0.000 2.307 57 Q HA 0.478 4.817 4.340 -0.001 0.000 0.259 57 Q C -0.679 175.283 176.000 -0.064 0.000 0.998 57 Q CA -0.155 55.640 55.803 -0.014 0.000 0.923 57 Q CB 1.850 30.587 28.738 -0.003 0.000 1.196 57 Q HN 0.748 nan 8.270 nan 0.000 0.416 58 V N 2.246 122.120 119.914 -0.067 0.000 2.350 58 V HA 0.485 4.605 4.120 -0.001 0.000 0.276 58 V C 0.052 176.052 176.094 -0.156 0.000 1.028 58 V CA -0.791 61.445 62.300 -0.106 0.000 0.860 58 V CB 1.266 33.075 31.823 -0.023 0.000 0.990 58 V HN 0.773 nan 8.190 nan 0.000 0.453 59 A N 6.317 128.832 122.820 -0.510 0.000 2.290 59 A HA 0.917 5.236 4.320 -0.001 0.000 0.310 59 A C -0.654 176.738 177.584 -0.319 0.000 1.202 59 A CA -0.348 51.238 52.037 -0.751 0.000 0.837 59 A CB 0.364 18.122 19.000 -2.071 0.000 1.139 59 A HN 0.931 nan 8.150 nan 0.000 0.509 60 F N -0.086 119.729 119.950 -0.225 0.000 2.588 60 F HA 0.702 5.229 4.527 -0.001 0.000 0.310 60 F C -0.341 175.545 175.800 0.144 0.000 1.082 60 F CA -1.022 56.960 58.000 -0.031 0.000 0.929 60 F CB 1.468 40.446 39.000 -0.038 0.000 1.254 60 F HN 0.575 nan 8.300 nan 0.000 0.455 61 E N 3.171 123.550 120.200 0.300 0.000 2.259 61 E HA 0.351 4.701 4.350 -0.001 0.000 0.281 61 E C -0.938 175.693 176.600 0.053 0.000 1.037 61 E CA -0.558 55.913 56.400 0.118 0.000 0.854 61 E CB 0.895 30.674 29.700 0.133 0.000 1.051 61 E HN 0.723 nan 8.360 nan 0.000 0.409 62 L N 4.771 125.937 121.223 -0.096 0.000 2.397 62 L HA 0.233 4.572 4.340 -0.001 0.000 0.271 62 L C -0.054 176.805 176.870 -0.018 0.000 1.148 62 L CA 0.126 54.947 54.840 -0.032 0.000 0.825 62 L CB 0.432 42.432 42.059 -0.099 0.000 1.117 62 L HN 0.819 nan 8.230 nan 0.000 0.456 63 D N 0.000 120.415 120.400 0.025 0.000 0.000 63 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 63 D CA 0.000 54.009 54.000 0.015 0.000 0.000 63 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 63 D HN 0.000 nan 8.370 nan 0.000 0.000