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 2cc9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 0.000 175.777 176.094 -0.528 0.000 1.182 2 V CA 0.000 62.104 62.300 -0.327 0.000 1.235 2 V CB 0.000 31.722 31.823 -0.169 0.000 1.184 3 F N 2.366 122.249 119.950 -0.112 0.000 2.470 3 F HA 0.786 5.313 4.527 -0.000 0.000 0.329 3 F C 0.203 175.781 175.800 -0.370 0.000 1.072 3 F CA -0.559 57.290 58.000 -0.252 0.000 0.989 3 F CB 1.836 40.720 39.000 -0.193 0.000 1.193 3 F HN 0.409 nan 8.300 nan 0.000 0.481 4 K N 1.803 121.890 120.400 -0.522 0.000 2.318 4 K HA 0.561 4.880 4.320 -0.002 0.000 0.249 4 K C -1.454 174.747 176.600 -0.664 0.000 0.942 4 K CA -0.832 55.087 56.287 -0.614 0.000 0.808 4 K CB 1.683 33.696 32.500 -0.811 0.000 1.189 4 K HN 0.630 nan 8.250 nan 0.000 0.428 5 K N 1.975 122.205 120.400 -0.283 0.000 2.259 5 K HA 0.380 4.699 4.320 -0.002 0.000 0.252 5 K C -1.036 175.596 176.600 0.054 0.000 0.936 5 K CA -1.009 55.208 56.287 -0.117 0.000 0.810 5 K CB 2.082 34.522 32.500 -0.099 0.000 1.143 5 K HN 0.436 nan 8.250 nan 0.000 0.427 6 V N 0.418 120.424 119.914 0.155 0.000 2.581 6 V HA 0.530 4.649 4.120 -0.002 0.000 0.303 6 V C -0.827 175.302 176.094 0.058 0.000 1.041 6 V CA -1.126 61.248 62.300 0.123 0.000 0.907 6 V CB 1.455 33.365 31.823 0.145 0.000 0.994 6 V HN 0.584 nan 8.190 nan 0.000 0.442 7 L N 5.582 126.830 121.223 0.041 0.000 2.272 7 L HA 0.638 4.977 4.340 -0.002 0.000 0.284 7 L C -0.692 176.193 176.870 0.026 0.000 1.045 7 L CA 0.066 54.923 54.840 0.029 0.000 0.842 7 L CB 0.103 42.177 42.059 0.025 0.000 1.224 7 L HN 0.726 nan 8.230 nan 0.000 0.430 8 L N 3.872 125.109 121.223 0.025 0.000 2.346 8 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 8 L C -0.093 176.794 176.870 0.028 0.000 1.007 8 L CA -0.588 54.265 54.840 0.022 0.000 0.818 8 L CB 2.175 44.244 42.059 0.016 0.000 1.284 8 L HN 0.387 nan 8.230 nan 0.000 0.424 9 T N 1.475 116.046 114.554 0.029 0.000 2.788 9 T HA 0.451 4.799 4.350 -0.002 0.000 0.296 9 T C 0.308 175.033 174.700 0.042 0.000 1.009 9 T CA -0.514 61.610 62.100 0.039 0.000 0.949 9 T CB 1.376 70.266 68.868 0.038 0.000 0.946 9 T HN 0.734 nan 8.240 nan 0.000 0.453 10 G N 2.122 110.955 108.800 0.054 0.000 2.476 10 G HA2 0.601 4.560 3.960 -0.002 0.000 0.286 10 G HA3 0.601 4.560 3.960 -0.002 0.000 0.286 10 G C -0.056 174.888 174.900 0.072 0.000 1.177 10 G CA -0.542 44.591 45.100 0.055 0.000 0.870 10 G HN 0.731 nan 8.290 nan 0.000 0.528 11 T N -2.471 112.120 114.554 0.061 0.000 2.907 11 T HA 0.738 5.087 4.350 -0.002 0.000 0.292 11 T C -0.493 174.248 174.700 0.069 0.000 1.043 11 T CA -0.747 61.393 62.100 0.066 0.000 1.003 11 T CB 2.044 70.934 68.868 0.036 0.000 1.084 11 T HN 1.038 nan 8.240 nan 0.000 0.483 12 S N -0.051 115.704 115.700 0.091 0.000 2.537 12 S HA 0.347 4.816 4.470 -0.002 0.000 0.271 12 S C -0.173 174.510 174.600 0.139 0.000 1.148 12 S CA -0.663 57.596 58.200 0.098 0.000 0.868 12 S CB 1.840 65.101 63.200 0.102 0.000 1.115 12 S HN 0.818 nan 8.310 nan 0.000 0.461 13 E N 1.231 121.492 120.200 0.101 0.000 2.489 13 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 13 E C 0.601 177.338 176.600 0.229 0.000 1.057 13 E CA 0.211 56.680 56.400 0.115 0.000 0.866 13 E CB 0.314 30.036 29.700 0.037 0.000 0.916 13 E HN 0.477 nan 8.360 nan 0.000 0.500 14 E N -0.154 120.146 120.200 0.168 0.000 2.279 14 E HA 0.080 4.429 4.350 -0.002 0.000 0.199 14 E C 0.791 177.224 176.600 -0.279 0.000 0.893 14 E CA 0.596 56.999 56.400 0.006 0.000 0.978 14 E CB 0.686 30.375 29.700 -0.019 0.000 0.964 14 E HN 0.118 nan 8.360 nan 0.000 0.486 15 S N -1.388 114.125 115.700 -0.313 0.000 2.587 15 S HA 0.365 4.834 4.470 -0.002 0.000 0.269 15 S C 0.217 174.611 174.600 -0.343 0.000 1.154 15 S CA -0.723 57.142 58.200 -0.558 0.000 0.824 15 S CB -0.140 62.895 63.200 -0.275 0.000 1.118 15 S HN -0.014 nan 8.310 nan 0.000 0.462 16 F N 0.986 120.822 119.950 -0.191 0.000 2.171 16 F HA -0.064 4.467 4.527 0.006 0.000 0.300 16 F C 2.902 178.693 175.800 -0.015 0.000 1.090 16 F CA 1.583 59.560 58.000 -0.039 0.000 1.293 16 F CB -0.504 38.477 39.000 -0.030 0.000 1.013 16 F HN 0.651 nan 8.300 nan 0.000 0.486 17 T N -0.091 114.543 114.554 0.133 0.000 2.708 17 T HA -0.202 4.146 4.350 -0.002 0.000 0.266 17 T C 2.245 176.981 174.700 0.061 0.000 1.037 17 T CA 1.312 63.461 62.100 0.081 0.000 1.146 17 T CB -0.548 68.345 68.868 0.042 0.000 0.865 17 T HN 0.326 nan 8.240 nan 0.000 0.435 18 A N 1.242 124.081 122.820 0.033 0.000 1.972 18 A HA 0.205 4.524 4.320 -0.002 0.000 0.219 18 A C 2.596 180.214 177.584 0.057 0.000 1.169 18 A CA 1.710 53.766 52.037 0.032 0.000 0.635 18 A CB -0.941 18.066 19.000 0.010 0.000 0.810 18 A HN 0.503 nan 8.150 nan 0.000 0.446 19 A N -0.073 122.801 122.820 0.090 0.000 1.930 19 A HA 0.195 4.514 4.320 -0.002 0.000 0.217 19 A C 2.485 180.128 177.584 0.098 0.000 1.175 19 A CA 1.887 53.992 52.037 0.113 0.000 0.627 19 A CB -0.948 18.162 19.000 0.183 0.000 0.815 19 A HN 1.005 nan 8.150 nan 0.000 0.443 20 A N 0.067 122.948 122.820 0.102 0.000 1.902 20 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 20 A C 1.795 179.413 177.584 0.057 0.000 1.181 20 A CA 1.935 54.019 52.037 0.078 0.000 0.623 20 A CB -0.614 18.432 19.000 0.076 0.000 0.818 20 A HN 0.443 nan 8.150 nan 0.000 0.443 21 D N -0.388 120.043 120.400 0.052 0.000 2.144 21 D HA -0.146 4.492 4.640 -0.002 0.000 0.199 21 D C 1.597 177.917 176.300 0.032 0.000 0.984 21 D CA 1.619 55.642 54.000 0.038 0.000 0.834 21 D CB -0.407 40.412 40.800 0.033 0.000 0.955 21 D HN 0.574 nan 8.370 nan 0.000 0.465 22 D N 0.165 120.588 120.400 0.037 0.000 2.117 22 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 22 D C 1.929 178.243 176.300 0.024 0.000 0.987 22 D CA 1.652 55.670 54.000 0.030 0.000 0.829 22 D CB -0.022 40.800 40.800 0.037 0.000 0.961 22 D HN 0.097 nan 8.370 nan 0.000 0.460 23 A N 0.047 122.885 122.820 0.030 0.000 1.873 23 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 23 A C 2.424 180.015 177.584 0.011 0.000 1.186 23 A CA 1.257 53.307 52.037 0.022 0.000 0.616 23 A CB -0.800 18.219 19.000 0.031 0.000 0.823 23 A HN 0.377 nan 8.150 nan 0.000 0.442 24 I N -0.048 120.532 120.570 0.018 0.000 2.226 24 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 24 I C 1.851 177.968 176.117 0.000 0.000 1.100 24 I CA 1.387 62.694 61.300 0.011 0.000 1.374 24 I CB -0.499 37.516 38.000 0.025 0.000 1.057 24 I HN 0.229 nan 8.210 nan 0.000 0.413 25 D N 0.620 121.023 120.400 0.004 0.000 2.104 25 D HA -0.225 4.414 4.640 -0.002 0.000 0.194 25 D C 2.215 178.506 176.300 -0.015 0.000 0.994 25 D CA 1.221 55.220 54.000 -0.002 0.000 0.830 25 D CB -0.264 40.538 40.800 0.003 0.000 0.959 25 D HN 0.111 nan 8.370 nan 0.000 0.452 26 R N 1.031 121.522 120.500 -0.015 0.000 2.081 26 R HA -0.019 4.319 4.340 -0.002 0.000 0.235 26 R C 1.994 178.264 176.300 -0.050 0.000 1.131 26 R CA 1.693 57.778 56.100 -0.026 0.000 0.960 26 R CB -0.796 29.492 30.300 -0.019 0.000 0.856 26 R HN 0.097 nan 8.270 nan 0.000 0.436 27 A N 0.687 123.474 122.820 -0.055 0.000 1.883 27 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 27 A C 1.969 179.484 177.584 -0.114 0.000 1.186 27 A CA 1.851 53.828 52.037 -0.100 0.000 0.624 27 A CB -0.566 18.386 19.000 -0.080 0.000 0.822 27 A HN 0.551 nan 8.150 nan 0.000 0.444 28 E N -0.358 119.801 120.200 -0.069 0.000 2.268 28 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 28 E C 1.109 177.674 176.600 -0.057 0.000 0.995 28 E CA 0.785 57.151 56.400 -0.057 0.000 0.836 28 E CB -0.159 29.526 29.700 -0.026 0.000 0.763 28 E HN 0.530 nan 8.360 nan 0.000 0.491 29 D N -0.055 120.312 120.400 -0.054 0.000 2.178 29 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 29 D C 1.948 178.210 176.300 -0.063 0.000 0.980 29 D CA 1.746 55.717 54.000 -0.048 0.000 0.842 29 D CB 0.035 40.811 40.800 -0.040 0.000 0.948 29 D HN 0.303 nan 8.370 nan 0.000 0.472 30 T N -2.939 111.559 114.554 -0.094 0.000 2.955 30 T HA 0.286 4.635 4.350 -0.002 0.000 0.251 30 T C 0.871 175.474 174.700 -0.162 0.000 1.002 30 T CA -0.239 61.794 62.100 -0.113 0.000 0.970 30 T CB 0.583 69.381 68.868 -0.117 0.000 1.091 30 T HN -0.090 nan 8.240 nan 0.000 0.495 31 L N 1.457 122.555 121.223 -0.209 0.000 2.354 31 L HA 0.680 5.019 4.340 -0.002 0.000 0.269 31 L C -1.104 175.664 176.870 -0.170 0.000 1.005 31 L CA -1.129 53.531 54.840 -0.301 0.000 0.819 31 L CB 1.966 43.649 42.059 -0.628 0.000 1.311 31 L HN -0.044 nan 8.230 nan 0.000 0.423 32 D N 1.211 121.543 120.400 -0.113 0.000 2.253 32 D HA 0.287 4.926 4.640 -0.002 0.000 0.249 32 D C -0.203 176.121 176.300 0.040 0.000 1.049 32 D CA 0.090 54.076 54.000 -0.024 0.000 0.929 32 D CB 0.584 41.385 40.800 0.002 0.000 1.176 32 D HN 0.477 nan 8.370 nan 0.000 0.437 33 N N 0.065 118.804 118.700 0.065 0.000 2.758 33 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 33 N C -0.923 174.688 175.510 0.169 0.000 1.076 33 N CA 0.159 53.280 53.050 0.118 0.000 0.696 33 N CB -1.625 36.942 38.487 0.133 0.000 0.979 33 N HN 0.105 nan 8.380 nan 0.000 0.550 34 V N 1.024 121.006 119.914 0.114 0.000 2.529 34 V HA 0.073 4.192 4.120 -0.002 0.000 0.292 34 V C 1.819 177.984 176.094 0.117 0.000 1.028 34 V CA 0.409 62.775 62.300 0.111 0.000 1.074 34 V CB 1.372 33.219 31.823 0.040 0.000 0.958 34 V HN 0.321 nan 8.190 nan 0.000 0.481 35 V N 1.696 121.675 119.914 0.109 0.000 3.484 35 V HA 0.484 4.603 4.120 -0.002 0.000 0.252 35 V C 0.051 176.335 176.094 0.316 0.000 1.282 35 V CA 0.194 62.621 62.300 0.213 0.000 1.104 35 V CB 0.056 32.083 31.823 0.341 0.000 0.868 35 V HN 0.911 nan 8.190 nan 0.000 0.457 36 W N -0.981 120.334 121.300 0.025 0.000 3.057 36 W HA 0.842 5.498 4.660 -0.008 0.000 0.328 36 W C -1.354 175.172 176.519 0.011 0.000 1.232 36 W CA -0.878 56.464 57.345 -0.005 0.000 1.187 36 W CB 0.627 30.053 29.460 -0.057 0.000 1.417 36 W HN 0.158 nan 8.180 nan 0.000 0.569 37 A N 1.523 124.504 122.820 0.269 0.000 2.449 37 A HA 0.764 5.082 4.320 -0.002 0.000 0.302 37 A C -1.410 176.317 177.584 0.238 0.000 1.048 37 A CA -0.886 51.236 52.037 0.142 0.000 0.708 37 A CB 1.791 20.840 19.000 0.082 0.000 1.274 37 A HN 0.623 nan 8.150 nan 0.000 0.410 38 E N 1.234 121.543 120.200 0.182 0.000 2.165 38 E HA 0.439 4.787 4.350 -0.002 0.000 0.266 38 E C -0.988 175.660 176.600 0.080 0.000 0.889 38 E CA -0.810 55.681 56.400 0.151 0.000 0.756 38 E CB 2.260 32.066 29.700 0.177 0.000 1.131 38 E HN 0.407 nan 8.360 nan 0.000 0.411 39 V N 3.694 123.640 119.914 0.053 0.000 2.521 39 V HA -0.023 4.095 4.120 -0.002 0.000 0.286 39 V C 1.122 177.224 176.094 0.013 0.000 1.034 39 V CA 0.236 62.551 62.300 0.025 0.000 1.045 39 V CB 0.880 32.705 31.823 0.003 0.000 0.974 39 V HN 0.688 nan 8.190 nan 0.000 0.480 40 V N -0.120 119.800 119.914 0.010 0.000 3.604 40 V HA 0.538 4.656 4.120 -0.002 0.000 0.277 40 V C 0.167 176.255 176.094 -0.010 0.000 1.399 40 V CA 0.290 62.593 62.300 0.004 0.000 1.034 40 V CB 0.699 32.532 31.823 0.016 0.000 0.824 40 V HN 0.753 nan 8.190 nan 0.000 0.439 41 D N -0.738 119.651 120.400 -0.018 0.000 2.663 41 D HA 0.532 5.170 4.640 -0.002 0.000 0.233 41 D C -1.456 174.815 176.300 -0.049 0.000 1.240 41 D CA -0.189 53.792 54.000 -0.031 0.000 0.774 41 D CB 2.322 43.118 40.800 -0.006 0.000 1.443 41 D HN 0.365 nan 8.370 nan 0.000 0.441 42 Q N 0.069 119.815 119.800 -0.090 0.000 2.379 42 Q HA 0.779 5.118 4.340 -0.002 0.000 0.278 42 Q C -0.673 175.315 176.000 -0.021 0.000 1.068 42 Q CA -1.090 54.633 55.803 -0.134 0.000 0.816 42 Q CB 2.916 31.317 28.738 -0.561 0.000 1.387 42 Q HN 0.521 nan 8.270 nan 0.000 0.413 43 G N -0.122 108.790 108.800 0.186 0.000 2.606 43 G HA2 0.627 4.585 3.960 -0.002 0.000 0.300 43 G HA3 0.627 4.585 3.960 -0.002 0.000 0.300 43 G C -1.785 173.307 174.900 0.319 0.000 1.360 43 G CA -0.470 44.762 45.100 0.219 0.000 0.783 43 G HN 0.345 nan 8.290 nan 0.000 0.484 44 V N 0.247 120.263 119.914 0.170 0.000 2.623 44 V HA 0.542 4.660 4.120 -0.002 0.000 0.304 44 V C -0.725 175.352 176.094 -0.029 0.000 1.054 44 V CA -0.747 61.573 62.300 0.033 0.000 0.882 44 V CB 1.601 33.429 31.823 0.007 0.000 1.002 44 V HN 0.853 nan 8.190 nan 0.000 0.424 45 E N 3.104 123.255 120.200 -0.081 0.000 2.229 45 E HA 0.573 4.922 4.350 -0.002 0.000 0.283 45 E C -0.166 176.373 176.600 -0.101 0.000 1.030 45 E CA 0.140 56.499 56.400 -0.069 0.000 0.836 45 E CB 1.311 30.976 29.700 -0.058 0.000 1.068 45 E HN 0.573 nan 8.360 nan 0.000 0.401 46 I N 2.284 122.815 120.570 -0.066 0.000 3.650 46 I HA 0.271 4.439 4.170 -0.002 0.000 0.261 46 I C 1.471 177.561 176.117 -0.046 0.000 1.154 46 I CA 0.139 61.400 61.300 -0.066 0.000 1.418 46 I CB 0.378 38.350 38.000 -0.047 0.000 1.539 46 I HN 0.614 nan 8.210 nan 0.000 0.449 47 G N 0.451 109.232 108.800 -0.031 0.000 3.782 47 G HA2 0.516 4.475 3.960 -0.002 0.000 0.288 47 G HA3 0.516 4.475 3.960 -0.002 0.000 0.288 47 G C 0.482 175.370 174.900 -0.021 0.000 1.300 47 G CA 0.669 45.756 45.100 -0.023 0.000 1.261 47 G HN 0.395 nan 8.290 nan 0.000 0.591 48 A N -0.725 122.079 122.820 -0.026 0.000 2.644 48 A HA 0.521 4.840 4.320 -0.002 0.000 0.193 48 A C 0.461 178.029 177.584 -0.025 0.000 1.464 48 A CA 0.755 52.779 52.037 -0.022 0.000 1.095 48 A CB 0.443 19.431 19.000 -0.019 0.000 1.405 48 A HN 0.838 nan 8.150 nan 0.000 0.558 49 V N -2.544 117.349 119.914 -0.035 0.000 3.046 49 V HA 0.560 4.679 4.120 -0.002 0.000 0.316 49 V C 0.648 176.719 176.094 -0.038 0.000 1.104 49 V CA -0.449 61.828 62.300 -0.038 0.000 1.006 49 V CB 1.451 33.242 31.823 -0.053 0.000 1.058 49 V HN 0.288 nan 8.190 nan 0.000 0.440 50 E N 0.150 120.330 120.200 -0.033 0.000 2.107 50 E HA 0.059 4.407 4.350 -0.002 0.000 0.191 50 E C 0.411 176.990 176.600 -0.036 0.000 0.982 50 E CA 0.957 57.340 56.400 -0.029 0.000 0.809 50 E CB 0.349 30.036 29.700 -0.022 0.000 0.756 50 E HN 0.769 nan 8.360 nan 0.000 0.459 51 E N 0.616 120.788 120.200 -0.048 0.000 2.256 51 E HA 0.268 4.616 4.350 -0.002 0.000 0.267 51 E C -0.810 175.724 176.600 -0.110 0.000 0.892 51 E CA -0.674 55.690 56.400 -0.061 0.000 0.775 51 E CB 1.599 31.273 29.700 -0.043 0.000 1.207 51 E HN -0.027 nan 8.360 nan 0.000 0.420 52 R N 0.760 121.169 120.500 -0.151 0.000 2.566 52 R HA 0.027 4.365 4.340 -0.002 0.000 0.273 52 R C -0.399 175.645 176.300 -0.426 0.000 0.981 52 R CA 0.885 56.811 56.100 -0.291 0.000 1.091 52 R CB 0.253 30.335 30.300 -0.364 0.000 0.924 52 R HN 0.283 nan 8.270 nan 0.000 0.411 53 T N 4.099 118.390 114.554 -0.437 0.000 2.815 53 T HA 0.251 4.600 4.350 -0.002 0.000 0.289 53 T C -0.893 173.545 174.700 -0.436 0.000 1.000 53 T CA -0.615 61.267 62.100 -0.363 0.000 0.958 53 T CB 0.356 69.132 68.868 -0.153 0.000 0.944 53 T HN 0.273 nan 8.240 nan 0.000 0.442 54 Y N 2.325 122.581 120.300 -0.075 0.000 2.442 54 Y HA 0.323 4.870 4.550 -0.004 0.000 0.330 54 Y C 1.182 177.118 175.900 0.061 0.000 1.129 54 Y CA -0.464 57.589 58.100 -0.078 0.000 1.365 54 Y CB 0.512 38.760 38.460 -0.354 0.000 1.233 54 Y HN 0.417 nan 8.280 nan 0.000 0.529 55 Q N 2.018 121.993 119.800 0.293 0.000 2.340 55 Q HA 0.502 4.840 4.340 -0.002 0.000 0.268 55 Q C -1.077 175.089 176.000 0.276 0.000 1.031 55 Q CA -0.782 55.152 55.803 0.218 0.000 0.804 55 Q CB 2.305 31.122 28.738 0.131 0.000 1.286 55 Q HN 0.611 nan 8.270 nan 0.000 0.448 56 T N 1.795 116.469 114.554 0.200 0.000 2.840 56 T HA 0.229 4.578 4.350 -0.002 0.000 0.287 56 T C -0.993 173.758 174.700 0.085 0.000 0.991 56 T CA -0.591 61.597 62.100 0.145 0.000 0.964 56 T CB 1.316 70.284 68.868 0.166 0.000 0.954 56 T HN 0.491 nan 8.240 nan 0.000 0.438 57 E N 2.993 123.225 120.200 0.054 0.000 2.174 57 E HA 0.553 4.902 4.350 -0.002 0.000 0.282 57 E C -0.656 175.965 176.600 0.034 0.000 0.992 57 E CA -0.770 55.654 56.400 0.040 0.000 0.803 57 E CB 0.762 30.480 29.700 0.030 0.000 1.090 57 E HN 0.502 nan 8.360 nan 0.000 0.396 58 V N 1.516 121.451 119.914 0.036 0.000 2.735 58 V HA 0.416 4.535 4.120 -0.002 0.000 0.310 58 V C -0.610 175.502 176.094 0.030 0.000 1.061 58 V CA -1.193 61.130 62.300 0.037 0.000 0.913 58 V CB 1.800 33.648 31.823 0.042 0.000 1.005 58 V HN 0.599 nan 8.190 nan 0.000 0.428 59 Q N 2.244 122.062 119.800 0.031 0.000 2.314 59 Q HA 0.469 4.808 4.340 -0.002 0.000 0.257 59 Q C -0.715 175.270 176.000 -0.024 0.000 0.975 59 Q CA -0.179 55.631 55.803 0.012 0.000 0.933 59 Q CB 1.877 30.629 28.738 0.022 0.000 1.195 59 Q HN 0.743 nan 8.270 nan 0.000 0.426 60 V N 2.311 122.208 119.914 -0.028 0.000 2.350 60 V HA 0.466 4.584 4.120 -0.002 0.000 0.276 60 V C 0.089 176.122 176.094 -0.102 0.000 1.028 60 V CA -0.750 61.515 62.300 -0.059 0.000 0.860 60 V CB 1.212 33.039 31.823 0.006 0.000 0.990 60 V HN 0.772 nan 8.190 nan 0.000 0.453 61 A N 6.316 128.877 122.820 -0.431 0.000 2.309 61 A HA 0.923 5.242 4.320 -0.002 0.000 0.298 61 A C -0.652 176.763 177.584 -0.283 0.000 1.165 61 A CA -0.346 51.283 52.037 -0.679 0.000 0.821 61 A CB 0.391 18.235 19.000 -1.926 0.000 1.102 61 A HN 0.931 nan 8.150 nan 0.000 0.500 62 F N -0.258 119.557 119.950 -0.225 0.000 2.588 62 F HA 0.700 5.226 4.527 -0.002 0.000 0.310 62 F C -0.379 175.466 175.800 0.076 0.000 1.082 62 F CA -0.997 56.971 58.000 -0.053 0.000 0.929 62 F CB 1.448 40.417 39.000 -0.052 0.000 1.254 62 F HN 0.570 nan 8.300 nan 0.000 0.455 63 E N 3.017 123.345 120.200 0.213 0.000 2.289 63 E HA 0.379 4.728 4.350 -0.002 0.000 0.278 63 E C -0.935 175.649 176.600 -0.027 0.000 1.032 63 E CA -0.575 55.811 56.400 -0.023 0.000 0.854 63 E CB 0.944 30.635 29.700 -0.015 0.000 1.046 63 E HN 0.690 nan 8.360 nan 0.000 0.409 64 L N 4.842 125.968 121.223 -0.162 0.000 2.417 64 L HA 0.228 4.567 4.340 -0.002 0.000 0.268 64 L C -0.074 176.759 176.870 -0.061 0.000 1.158 64 L CA -0.329 54.471 54.840 -0.068 0.000 0.819 64 L CB 0.447 42.438 42.059 -0.113 0.000 1.112 64 L HN 0.799 nan 8.230 nan 0.000 0.458 65 D N 0.000 120.394 120.400 -0.010 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 65 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 65 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683