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 1osd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQTVTLSVP GMTCSACPIT VKKAISKVEG VSKVDVTFET RQAVVTFDDA DATA SEQUENCE KTSVQKLTKA TADAGYPSSV KQ 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 0.000 1 A C 0.000 177.494 177.584 -0.150 0.000 0.000 1 A CA 0.000 51.992 52.037 -0.075 0.000 0.000 1 A CB 0.000 18.958 19.000 -0.069 0.000 0.000 2 T N 3.280 117.743 114.554 -0.152 0.000 2.853 2 T HA 0.450 4.801 4.350 0.000 0.000 0.298 2 T C -0.162 174.354 174.700 -0.308 0.000 0.978 2 T CA 0.429 62.399 62.100 -0.217 0.000 1.152 2 T CB 0.232 69.020 68.868 -0.133 0.000 0.914 2 T HN 0.527 nan 8.240 nan 0.000 0.539 3 Q N 1.691 121.159 119.800 -0.553 0.000 2.423 3 Q HA 0.538 4.878 4.340 0.000 0.000 0.278 3 Q C -0.618 175.097 176.000 -0.474 0.000 1.097 3 Q CA -0.598 54.846 55.803 -0.598 0.000 0.809 3 Q CB 2.494 30.639 28.738 -0.989 0.000 1.391 3 Q HN 0.572 nan 8.270 nan 0.000 0.428 4 T N 0.713 115.153 114.554 -0.190 0.000 2.840 4 T HA 0.575 4.925 4.350 0.000 0.000 0.287 4 T C -1.114 173.628 174.700 0.070 0.000 0.991 4 T CA -0.450 61.634 62.100 -0.027 0.000 0.964 4 T CB 1.354 70.210 68.868 -0.020 0.000 0.954 4 T HN 0.290 nan 8.240 nan 0.000 0.438 5 V N 3.705 123.723 119.914 0.173 0.000 2.735 5 V HA 0.690 4.810 4.120 0.000 0.000 0.310 5 V C -0.520 175.636 176.094 0.104 0.000 1.061 5 V CA -0.354 62.044 62.300 0.162 0.000 0.913 5 V CB 2.455 34.430 31.823 0.254 0.000 1.005 5 V HN 0.931 nan 8.190 nan 0.000 0.428 6 T N 7.718 122.311 114.554 0.065 0.000 2.795 6 T HA 0.626 4.977 4.350 0.000 0.000 0.282 6 T C -0.527 174.190 174.700 0.029 0.000 0.980 6 T CA -0.201 61.923 62.100 0.041 0.000 1.012 6 T CB 0.833 69.716 68.868 0.026 0.000 0.936 6 T HN 0.502 nan 8.240 nan 0.000 0.457 7 L N 2.033 123.267 121.223 0.019 0.000 2.346 7 L HA 0.557 4.897 4.340 0.000 0.000 0.276 7 L C 0.414 177.284 176.870 0.000 0.000 1.006 7 L CA -0.904 53.941 54.840 0.008 0.000 0.817 7 L CB 2.000 44.061 42.059 0.003 0.000 1.272 7 L HN 0.523 nan 8.230 nan 0.000 0.421 8 S N 1.581 117.280 115.700 -0.002 0.000 2.499 8 S HA 0.510 4.981 4.470 0.000 0.000 0.279 8 S C -0.321 174.276 174.600 -0.005 0.000 1.219 8 S CA -0.471 57.724 58.200 -0.009 0.000 1.062 8 S CB 0.741 63.936 63.200 -0.008 0.000 0.978 8 S HN 0.340 nan 8.310 nan 0.000 0.489 9 V N 8.776 128.682 119.914 -0.013 0.000 2.315 9 V HA 0.299 4.420 4.120 0.000 0.000 0.265 9 V C -1.638 174.460 176.094 0.006 0.000 1.019 9 V CA -1.238 61.066 62.300 0.007 0.000 0.824 9 V CB 0.960 32.782 31.823 -0.003 0.000 1.072 9 V HN 0.687 nan 8.190 nan 0.000 0.448 10 P HA -0.081 nan 4.420 nan 0.000 0.220 10 P C 1.490 178.803 177.300 0.023 0.000 1.148 10 P CA 1.280 64.380 63.100 -0.001 0.000 0.803 10 P CB 0.384 32.085 31.700 0.001 0.000 0.782 11 G N -0.480 108.377 108.800 0.094 0.000 2.920 11 G HA2 -0.061 3.900 3.960 0.000 0.000 0.208 11 G HA3 -0.061 3.900 3.960 0.000 0.000 0.208 11 G C 0.844 175.896 174.900 0.253 0.000 1.159 11 G CA -0.275 44.932 45.100 0.179 0.000 0.784 11 G HN 0.267 nan 8.290 nan 0.000 0.535 12 M N 2.906 122.558 119.600 0.086 0.000 3.442 12 M HA 0.140 4.621 4.480 0.000 0.000 0.232 12 M C 1.333 177.607 176.300 -0.044 0.000 1.508 12 M CA 0.412 55.685 55.300 -0.045 0.000 1.647 12 M CB -0.148 32.376 32.600 -0.127 0.000 1.126 12 M HN 0.134 nan 8.290 nan 0.000 0.557 13 T N -1.856 112.764 114.554 0.110 0.000 3.010 13 T HA 0.186 4.536 4.350 0.000 0.000 0.257 13 T C 0.508 175.461 174.700 0.421 0.000 1.020 13 T CA -0.219 61.978 62.100 0.162 0.000 0.938 13 T CB -0.541 68.388 68.868 0.101 0.000 1.049 13 T HN 0.725 nan 8.240 nan 0.000 0.522 14 C N 1.887 121.398 119.300 0.352 0.000 2.391 14 C HA 0.845 5.305 4.460 0.000 0.000 0.339 14 C C 2.274 177.339 174.990 0.125 0.000 1.205 14 C CA -0.111 59.032 59.018 0.209 0.000 1.937 14 C CB 1.192 29.019 27.740 0.145 0.000 2.341 14 C HN 0.392 nan 8.230 nan 0.000 0.516 15 S N 2.217 117.872 115.700 -0.075 0.000 2.400 15 S HA -0.112 4.358 4.470 0.000 0.000 0.232 15 S C 1.573 176.085 174.600 -0.147 0.000 1.025 15 S CA 1.419 59.458 58.200 -0.269 0.000 0.993 15 S CB -0.532 62.523 63.200 -0.242 0.000 0.808 15 S HN 1.533 nan 8.310 nan 0.000 0.478 16 A N -0.181 122.605 122.820 -0.055 0.000 2.238 16 A HA 0.294 4.615 4.320 0.000 0.000 0.210 16 A C 2.138 179.699 177.584 -0.039 0.000 1.179 16 A CA 0.388 52.401 52.037 -0.040 0.000 0.827 16 A CB -1.124 17.864 19.000 -0.019 0.000 0.856 16 A HN 0.642 nan 8.150 nan 0.000 0.488 17 C N 0.067 119.344 119.300 -0.038 0.000 2.403 17 C HA -0.088 4.373 4.460 0.000 0.000 0.277 17 C C 0.109 174.989 174.990 -0.184 0.000 1.248 17 C CA 1.661 60.573 59.018 -0.176 0.000 1.762 17 C CB -1.306 26.341 27.740 -0.155 0.000 2.014 17 C HN 0.474 nan 8.230 nan 0.000 0.486 18 P HA -0.109 nan 4.420 nan 0.000 0.216 18 P C 1.497 178.765 177.300 -0.052 0.000 1.153 18 P CA 1.504 64.589 63.100 -0.024 0.000 0.858 18 P CB -0.175 31.556 31.700 0.052 0.000 0.789 19 I N -1.705 118.837 120.570 -0.046 0.000 2.439 19 I HA -0.158 4.012 4.170 0.000 0.000 0.251 19 I C 1.888 177.980 176.117 -0.040 0.000 1.139 19 I CA 1.313 62.592 61.300 -0.035 0.000 1.438 19 I CB -0.847 37.138 38.000 -0.024 0.000 1.085 19 I HN 0.009 nan 8.210 nan 0.000 0.427 20 T N 0.834 115.348 114.554 -0.067 0.000 2.746 20 T HA -0.128 4.223 4.350 0.000 0.000 0.267 20 T C 2.005 176.671 174.700 -0.055 0.000 1.039 20 T CA 1.288 63.359 62.100 -0.050 0.000 1.142 20 T CB -0.172 68.661 68.868 -0.058 0.000 0.866 20 T HN 0.113 nan 8.240 nan 0.000 0.444 21 V N 1.188 121.029 119.914 -0.122 0.000 2.407 21 V HA -0.081 4.039 4.120 0.000 0.000 0.245 21 V C 2.451 178.524 176.094 -0.035 0.000 1.041 21 V CA 1.474 63.721 62.300 -0.087 0.000 1.040 21 V CB -0.494 31.246 31.823 -0.137 0.000 0.671 21 V HN 0.407 nan 8.190 nan 0.000 0.455 22 K N 0.507 120.887 120.400 -0.033 0.000 1.991 22 K HA -0.237 4.084 4.320 0.000 0.000 0.212 22 K C 2.263 178.860 176.600 -0.005 0.000 1.049 22 K CA 1.786 58.065 56.287 -0.014 0.000 0.932 22 K CB -0.179 32.314 32.500 -0.011 0.000 0.717 22 K HN 0.350 nan 8.250 nan 0.000 0.441 23 K N 0.083 120.481 120.400 -0.004 0.000 2.020 23 K HA -0.197 4.123 4.320 0.000 0.000 0.212 23 K C 2.248 178.853 176.600 0.008 0.000 1.050 23 K CA 1.564 57.854 56.287 0.004 0.000 0.929 23 K CB -0.366 32.138 32.500 0.007 0.000 0.714 23 K HN 0.281 nan 8.250 nan 0.000 0.443 24 A N 1.409 124.237 122.820 0.013 0.000 1.948 24 A HA -0.197 4.123 4.320 0.000 0.000 0.220 24 A C 2.151 179.739 177.584 0.006 0.000 1.177 24 A CA 1.639 53.687 52.037 0.018 0.000 0.636 24 A CB -0.669 18.354 19.000 0.039 0.000 0.815 24 A HN 0.246 nan 8.150 nan 0.000 0.449 25 I N -0.924 119.646 120.570 0.001 0.000 2.333 25 I HA -0.144 4.026 4.170 0.000 0.000 0.246 25 I C 2.558 178.674 176.117 -0.002 0.000 1.106 25 I CA 1.207 62.502 61.300 -0.008 0.000 1.411 25 I CB -0.243 37.751 38.000 -0.009 0.000 1.082 25 I HN 0.176 nan 8.210 nan 0.000 0.420 26 S N 0.531 116.234 115.700 0.006 0.000 2.419 26 S HA -0.129 4.341 4.470 0.000 0.000 0.233 26 S C 1.899 176.506 174.600 0.012 0.000 1.016 26 S CA 1.063 59.271 58.200 0.013 0.000 0.974 26 S CB -0.162 63.046 63.200 0.013 0.000 0.786 26 S HN 0.341 nan 8.310 nan 0.000 0.492 27 K N 1.038 121.443 120.400 0.008 0.000 2.280 27 K HA 0.008 4.328 4.320 0.000 0.000 0.202 27 K C 0.098 176.701 176.600 0.005 0.000 1.047 27 K CA 0.410 56.701 56.287 0.007 0.000 0.942 27 K CB -0.131 32.373 32.500 0.007 0.000 0.739 27 K HN 0.185 nan 8.250 nan 0.000 0.457 28 V N 3.002 122.916 119.914 -0.001 0.000 2.446 28 V HA -0.030 4.091 4.120 0.000 0.000 0.276 28 V C 0.265 176.363 176.094 0.007 0.000 1.030 28 V CA -0.225 62.071 62.300 -0.008 0.000 1.033 28 V CB 0.623 32.426 31.823 -0.033 0.000 0.993 28 V HN 0.192 nan 8.190 nan 0.000 0.477 29 E N 4.296 124.502 120.200 0.009 0.000 2.606 29 E HA 0.310 4.660 4.350 0.000 0.000 0.248 29 E C 1.071 177.693 176.600 0.037 0.000 1.005 29 E CA 1.324 57.736 56.400 0.021 0.000 0.946 29 E CB -0.044 29.667 29.700 0.017 0.000 0.928 29 E HN 0.924 nan 8.360 nan 0.000 0.494 30 G N 2.630 111.462 108.800 0.055 0.000 2.211 30 G HA2 -0.202 3.758 3.960 0.000 0.000 0.201 30 G HA3 -0.202 3.758 3.960 0.000 0.000 0.201 30 G C -0.082 174.898 174.900 0.134 0.000 0.997 30 G CA -0.130 45.023 45.100 0.089 0.000 0.652 30 G HN 0.533 nan 8.290 nan 0.000 0.500 31 V N 1.592 121.569 119.914 0.106 0.000 2.583 31 V HA 0.530 4.650 4.120 0.000 0.000 0.287 31 V C 1.359 177.507 176.094 0.089 0.000 1.051 31 V CA 0.916 63.294 62.300 0.129 0.000 1.010 31 V CB 1.594 33.468 31.823 0.083 0.000 0.988 31 V HN 0.249 nan 8.190 nan 0.000 0.478 32 S N 2.756 118.512 115.700 0.093 0.000 2.468 32 S HA 0.207 4.677 4.470 0.000 0.000 0.226 32 S C 0.522 175.149 174.600 0.045 0.000 1.051 32 S CA 0.253 58.486 58.200 0.055 0.000 0.943 32 S CB 0.179 63.404 63.200 0.041 0.000 0.810 32 S HN 0.713 nan 8.310 nan 0.000 0.509 33 K N 0.988 121.422 120.400 0.057 0.000 2.570 33 K HA 0.459 4.779 4.320 0.000 0.000 0.256 33 K C -2.248 174.383 176.600 0.052 0.000 0.939 33 K CA -0.229 56.084 56.287 0.043 0.000 0.833 33 K CB 1.930 34.449 32.500 0.033 0.000 1.318 33 K HN -0.081 nan 8.250 nan 0.000 0.433 34 V N 3.365 123.302 119.914 0.037 0.000 2.525 34 V HA 0.411 4.531 4.120 0.000 0.000 0.299 34 V C -1.174 174.934 176.094 0.022 0.000 1.034 34 V CA -0.843 61.476 62.300 0.033 0.000 0.863 34 V CB 1.864 33.702 31.823 0.025 0.000 0.999 34 V HN 0.729 nan 8.190 nan 0.000 0.423 35 D N 3.005 123.419 120.400 0.022 0.000 2.498 35 D HA 0.619 5.259 4.640 0.000 0.000 0.247 35 D C -0.487 175.822 176.300 0.015 0.000 1.070 35 D CA -0.104 53.907 54.000 0.017 0.000 0.842 35 D CB 2.680 43.491 40.800 0.018 0.000 1.361 35 D HN 0.482 nan 8.370 nan 0.000 0.484 36 V N -0.603 119.319 119.914 0.013 0.000 2.715 36 V HA 0.842 4.962 4.120 0.000 0.000 0.310 36 V C -0.131 175.979 176.094 0.026 0.000 1.054 36 V CA -0.501 61.806 62.300 0.012 0.000 0.928 36 V CB 2.020 33.846 31.823 0.004 0.000 1.007 36 V HN 0.461 nan 8.190 nan 0.000 0.437 37 T N 3.704 118.274 114.554 0.026 0.000 2.906 37 T HA 0.363 4.714 4.350 0.000 0.000 0.302 37 T C 0.034 174.764 174.700 0.051 0.000 1.002 37 T CA -0.103 62.025 62.100 0.046 0.000 0.988 37 T CB 1.233 70.116 68.868 0.024 0.000 0.972 37 T HN 0.713 nan 8.240 nan 0.000 0.447 38 F N 3.084 123.019 119.950 -0.026 0.000 2.102 38 F HA -0.059 4.469 4.527 0.001 0.000 0.298 38 F C 2.292 178.082 175.800 -0.017 0.000 1.105 38 F CA 1.767 59.750 58.000 -0.027 0.000 1.239 38 F CB 0.194 39.178 39.000 -0.027 0.000 0.991 38 F HN 0.713 nan 8.300 nan 0.000 0.474 39 E N -0.496 119.721 120.200 0.029 0.000 2.085 39 E HA -0.237 4.113 4.350 0.000 0.000 0.194 39 E C 1.417 177.934 176.600 -0.139 0.000 0.994 39 E CA 1.868 58.242 56.400 -0.044 0.000 0.801 39 E CB -0.211 29.520 29.700 0.050 0.000 0.743 39 E HN 0.491 nan 8.360 nan 0.000 0.453 40 T N -2.325 112.170 114.554 -0.098 0.000 3.134 40 T HA 0.293 4.643 4.350 0.000 0.000 0.260 40 T C 0.169 174.807 174.700 -0.104 0.000 1.027 40 T CA -0.343 61.706 62.100 -0.085 0.000 0.913 40 T CB -0.038 68.805 68.868 -0.041 0.000 1.046 40 T HN 0.145 nan 8.240 nan 0.000 0.553 41 R N 1.803 122.205 120.500 -0.163 0.000 3.251 41 R HA -0.179 4.161 4.340 0.000 0.000 0.249 41 R C -0.245 176.008 176.300 -0.079 0.000 0.949 41 R CA 0.762 56.771 56.100 -0.152 0.000 0.645 41 R CB -1.804 28.400 30.300 -0.160 0.000 1.065 41 R HN 0.877 nan 8.270 nan 0.000 0.452 42 Q N -0.801 118.966 119.800 -0.054 0.000 2.456 42 Q HA 0.839 5.179 4.340 0.000 0.000 0.283 42 Q C -1.431 174.560 176.000 -0.015 0.000 1.084 42 Q CA -1.024 54.762 55.803 -0.028 0.000 0.801 42 Q CB 2.561 31.287 28.738 -0.019 0.000 1.434 42 Q HN 0.185 nan 8.270 nan 0.000 0.419 43 A N 1.243 124.059 122.820 -0.006 0.000 2.374 43 A HA 0.634 4.955 4.320 0.000 0.000 0.305 43 A C -1.072 176.523 177.584 0.018 0.000 1.053 43 A CA -0.683 51.356 52.037 0.004 0.000 0.726 43 A CB 1.837 20.836 19.000 -0.003 0.000 1.229 43 A HN 0.449 nan 8.150 nan 0.000 0.431 44 V N 3.014 122.944 119.914 0.027 0.000 2.347 44 V HA 0.478 4.599 4.120 0.000 0.000 0.280 44 V C -0.376 175.754 176.094 0.060 0.000 1.021 44 V CA -0.467 61.858 62.300 0.042 0.000 0.847 44 V CB 1.143 32.985 31.823 0.032 0.000 0.990 44 V HN 0.625 nan 8.190 nan 0.000 0.444 45 V N 3.679 123.653 119.914 0.100 0.000 2.444 45 V HA 0.468 4.588 4.120 0.000 0.000 0.294 45 V C 0.200 176.435 176.094 0.234 0.000 1.022 45 V CA -0.340 62.049 62.300 0.148 0.000 0.850 45 V CB 1.998 33.905 31.823 0.141 0.000 0.992 45 V HN 0.859 nan 8.190 nan 0.000 0.426 46 T N 6.697 121.355 114.554 0.174 0.000 2.771 46 T HA 0.774 5.125 4.350 0.000 0.000 0.281 46 T C -0.630 174.178 174.700 0.180 0.000 0.982 46 T CA -0.113 62.051 62.100 0.106 0.000 0.978 46 T CB 0.433 69.320 68.868 0.032 0.000 0.930 46 T HN 0.628 nan 8.240 nan 0.000 0.447 47 F N 0.355 120.306 119.950 0.002 0.000 2.711 47 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 47 F C -1.440 174.362 175.800 0.002 0.000 1.141 47 F CA -1.455 56.547 58.000 0.002 0.000 0.941 47 F CB 1.136 40.137 39.000 0.003 0.000 1.349 47 F HN 0.251 nan 8.300 nan 0.000 0.464 48 D N 1.672 122.168 120.400 0.161 0.000 2.359 48 D HA 0.171 4.811 4.640 0.000 0.000 0.230 48 D C 0.341 176.765 176.300 0.207 0.000 1.118 48 D CA -0.226 53.805 54.000 0.052 0.000 0.844 48 D CB 1.136 41.968 40.800 0.055 0.000 1.059 48 D HN 0.679 nan 8.370 nan 0.000 0.493 49 D N 2.659 123.103 120.400 0.074 0.000 2.371 49 D HA -0.066 4.574 4.640 0.000 0.000 0.221 49 D C 1.311 177.697 176.300 0.142 0.000 0.986 49 D CA 0.373 54.511 54.000 0.230 0.000 0.899 49 D CB -0.077 40.796 40.800 0.121 0.000 0.902 49 D HN 0.260 nan 8.370 nan 0.000 0.530 50 A N 0.264 123.135 122.820 0.085 0.000 2.123 50 A HA 0.008 4.329 4.320 0.000 0.000 0.214 50 A C 2.030 179.655 177.584 0.069 0.000 1.152 50 A CA 0.589 52.663 52.037 0.062 0.000 0.728 50 A CB -0.116 18.905 19.000 0.035 0.000 0.814 50 A HN 0.176 nan 8.150 nan 0.000 0.464 51 K N -2.016 118.442 120.400 0.097 0.000 2.365 51 K HA 0.162 4.482 4.320 0.000 0.000 0.195 51 K C 0.398 177.044 176.600 0.077 0.000 1.079 51 K CA 0.820 57.155 56.287 0.080 0.000 0.979 51 K CB 0.564 33.112 32.500 0.081 0.000 0.929 51 K HN 0.329 nan 8.250 nan 0.000 0.523 52 T N -0.456 114.170 114.554 0.120 0.000 2.665 52 T HA 0.352 4.702 4.350 0.000 0.000 0.303 52 T C -1.777 172.938 174.700 0.024 0.000 1.334 52 T CA -0.542 61.579 62.100 0.036 0.000 1.011 52 T CB 1.676 70.524 68.868 -0.032 0.000 1.573 52 T HN 0.205 nan 8.240 nan 0.000 0.492 53 S N -0.460 115.140 115.700 -0.167 0.000 2.656 53 S HA 0.539 5.009 4.470 0.000 0.000 0.273 53 S C 0.827 175.205 174.600 -0.369 0.000 1.168 53 S CA -0.233 57.857 58.200 -0.183 0.000 0.817 53 S CB 0.923 64.107 63.200 -0.026 0.000 1.146 53 S HN 0.466 nan 8.310 nan 0.000 0.475 54 V N 1.528 121.290 119.914 -0.253 0.000 2.407 54 V HA -0.184 3.936 4.120 0.000 0.000 0.248 54 V C 2.959 178.966 176.094 -0.146 0.000 1.055 54 V CA 2.642 64.810 62.300 -0.220 0.000 1.049 54 V CB -1.185 30.607 31.823 -0.053 0.000 0.662 54 V HN 1.003 nan 8.190 nan 0.000 0.455 55 Q N 0.576 120.320 119.800 -0.094 0.000 2.124 55 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 55 Q C 2.055 178.009 176.000 -0.077 0.000 0.977 55 Q CA 1.769 57.533 55.803 -0.065 0.000 0.850 55 Q CB -0.348 28.368 28.738 -0.037 0.000 0.901 55 Q HN 0.376 nan 8.270 nan 0.000 0.429 56 K N 0.293 120.632 120.400 -0.102 0.000 2.148 56 K HA -0.002 4.318 4.320 0.000 0.000 0.204 56 K C 2.123 178.657 176.600 -0.111 0.000 1.050 56 K CA 1.065 57.296 56.287 -0.094 0.000 0.942 56 K CB -0.253 32.189 32.500 -0.096 0.000 0.724 56 K HN 0.349 nan 8.250 nan 0.000 0.446 57 L N 0.928 122.049 121.223 -0.169 0.000 2.027 57 L HA -0.166 4.174 4.340 0.000 0.000 0.206 57 L C 2.650 179.470 176.870 -0.083 0.000 1.074 57 L CA 1.896 56.645 54.840 -0.151 0.000 0.745 57 L CB -1.153 40.762 42.059 -0.239 0.000 0.898 57 L HN 0.276 nan 8.230 nan 0.000 0.433 58 T N -2.338 112.171 114.554 -0.075 0.000 2.951 58 T HA -0.192 4.158 4.350 0.000 0.000 0.268 58 T C 1.791 176.477 174.700 -0.024 0.000 1.073 58 T CA 1.191 63.268 62.100 -0.037 0.000 1.134 58 T CB -0.113 68.736 68.868 -0.031 0.000 0.884 58 T HN 0.150 nan 8.240 nan 0.000 0.479 59 K N 2.067 122.447 120.400 -0.033 0.000 2.057 59 K HA 0.199 4.519 4.320 0.000 0.000 0.206 59 K C 2.514 179.106 176.600 -0.014 0.000 1.050 59 K CA 1.319 57.593 56.287 -0.022 0.000 0.935 59 K CB -0.938 31.547 32.500 -0.026 0.000 0.715 59 K HN 0.338 nan 8.250 nan 0.000 0.439 60 A N 0.472 123.280 122.820 -0.020 0.000 1.908 60 A HA -0.199 4.122 4.320 0.000 0.000 0.218 60 A C 2.324 179.920 177.584 0.020 0.000 1.181 60 A CA 2.491 54.524 52.037 -0.006 0.000 0.627 60 A CB -1.519 17.470 19.000 -0.018 0.000 0.818 60 A HN 0.691 nan 8.150 nan 0.000 0.445 61 T N -2.410 112.159 114.554 0.026 0.000 2.777 61 T HA 0.120 4.470 4.350 0.000 0.000 0.266 61 T C 1.950 176.705 174.700 0.092 0.000 1.040 61 T CA 1.618 63.762 62.100 0.073 0.000 1.141 61 T CB -0.573 68.333 68.868 0.062 0.000 0.868 61 T HN 0.567 nan 8.240 nan 0.000 0.444 62 A N 2.067 124.912 122.820 0.041 0.000 1.930 62 A HA -0.062 4.258 4.320 0.000 0.000 0.217 62 A C 2.163 179.746 177.584 -0.002 0.000 1.175 62 A CA 1.663 53.709 52.037 0.015 0.000 0.627 62 A CB -0.884 18.114 19.000 -0.002 0.000 0.815 62 A HN 0.463 nan 8.150 nan 0.000 0.443 63 D N 0.280 120.684 120.400 0.007 0.000 2.133 63 D HA -0.105 4.535 4.640 0.000 0.000 0.195 63 D C 1.990 178.296 176.300 0.010 0.000 0.997 63 D CA 1.686 55.688 54.000 0.002 0.000 0.840 63 D CB -0.324 40.480 40.800 0.006 0.000 0.947 63 D HN 0.438 nan 8.370 nan 0.000 0.452 64 A N -1.003 121.850 122.820 0.055 0.000 2.206 64 A HA 0.401 4.722 4.320 0.000 0.000 0.211 64 A C 1.757 179.374 177.584 0.056 0.000 1.158 64 A CA 1.371 53.471 52.037 0.104 0.000 0.761 64 A CB 0.040 19.150 19.000 0.183 0.000 0.801 64 A HN 0.313 nan 8.150 nan 0.000 0.473 65 G N -2.683 106.056 108.800 -0.102 0.000 2.229 65 G HA2 -0.177 3.783 3.960 0.000 0.000 0.189 65 G HA3 -0.177 3.783 3.960 0.000 0.000 0.189 65 G C -0.111 174.403 174.900 -0.644 0.000 1.000 65 G CA 0.009 44.825 45.100 -0.473 0.000 0.663 65 G HN 0.497 nan 8.290 nan 0.000 0.493 66 Y N 1.054 121.353 120.300 -0.002 0.000 2.662 66 Y HA 0.481 5.031 4.550 0.000 0.000 0.358 66 Y C -2.433 173.461 175.900 -0.010 0.000 1.041 66 Y CA -2.427 55.670 58.100 -0.004 0.000 1.184 66 Y CB 1.323 39.784 38.460 0.001 0.000 1.114 66 Y HN -0.025 nan 8.280 nan 0.000 0.650 67 P HA 0.012 nan 4.420 nan 0.000 0.266 67 P C -0.003 177.325 177.300 0.046 0.000 1.193 67 P CA 0.506 63.629 63.100 0.038 0.000 0.770 67 P CB 0.865 32.569 31.700 0.007 0.000 0.836 68 S N 0.545 116.261 115.700 0.026 0.000 2.638 68 S HA 0.862 5.332 4.470 0.000 0.000 0.274 68 S C -0.909 173.694 174.600 0.005 0.000 1.157 68 S CA -0.587 57.624 58.200 0.018 0.000 0.826 68 S CB 1.537 64.748 63.200 0.018 0.000 1.139 68 S HN 0.463 nan 8.310 nan 0.000 0.474 69 S N -0.281 115.420 115.700 0.002 0.000 2.638 69 S HA 0.706 5.176 4.470 0.000 0.000 0.274 69 S C -0.795 173.807 174.600 0.003 0.000 1.157 69 S CA -0.890 57.310 58.200 0.000 0.000 0.826 69 S CB 0.741 63.941 63.200 0.001 0.000 1.139 69 S HN 0.986 nan 8.310 nan 0.000 0.474 70 V N 2.298 122.216 119.914 0.006 0.000 2.599 70 V HA 0.144 4.265 4.120 0.000 0.000 0.300 70 V C 0.981 177.081 176.094 0.010 0.000 1.034 70 V CA -0.020 62.288 62.300 0.014 0.000 1.115 70 V CB 0.401 32.236 31.823 0.020 0.000 0.934 70 V HN 0.903 nan 8.190 nan 0.000 0.485 71 K N 4.868 125.274 120.400 0.011 0.000 2.485 71 K HA 0.036 4.357 4.320 0.000 0.000 0.277 71 K C 0.636 177.239 176.600 0.006 0.000 0.990 71 K CA -0.087 56.203 56.287 0.006 0.000 0.994 71 K CB 0.444 32.947 32.500 0.006 0.000 0.906 71 K HN 0.875 nan 8.250 nan 0.000 0.488 72 Q N 0.000 119.801 119.800 0.002 0.000 2.315 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 72 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 72 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481