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 3o2e_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMVSKSIV EERLRSMLSP QFLKVTDNSG GCGAAFNAYI VSQQFEGKGL DATA SEQUENCE LDRQRLVNSA IAAEMPQIHA FTMKCLTPGE WEAKNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.308 177.300 0.013 0.000 1.155 -2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 -2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 -1 G N 1.037 109.846 108.800 0.015 0.000 2.162 -1 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.260 -1 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.260 -1 G C 0.343 175.256 174.900 0.021 0.000 0.976 -1 G CA 0.305 45.414 45.100 0.015 0.000 0.655 -1 G HN 0.876 nan 8.290 nan 0.000 0.533 0 S N -0.221 115.496 115.700 0.028 0.000 2.480 0 S HA 0.683 5.149 4.470 -0.007 0.000 0.286 0 S C 1.343 175.971 174.600 0.047 0.000 1.180 0 S CA -0.555 57.669 58.200 0.041 0.000 1.075 0 S CB 0.555 63.785 63.200 0.051 0.000 0.996 0 S HN 0.169 nan 8.310 nan 0.000 0.487 1 M N 4.252 123.880 119.600 0.048 0.000 2.371 1 M HA 0.283 4.759 4.480 -0.007 0.000 0.246 1 M C -0.441 175.890 176.300 0.052 0.000 1.103 1 M CA 0.249 55.573 55.300 0.040 0.000 1.010 1 M CB 0.028 32.644 32.600 0.027 0.000 1.457 1 M HN 0.335 nan 8.290 nan 0.000 0.486 2 V N 1.191 121.158 119.914 0.090 0.000 2.417 2 V HA 0.594 4.710 4.120 -0.007 0.000 0.291 2 V C 0.152 176.367 176.094 0.202 0.000 1.024 2 V CA -0.467 61.908 62.300 0.124 0.000 0.861 2 V CB 1.559 33.486 31.823 0.173 0.000 0.985 2 V HN 0.462 nan 8.190 nan 0.000 0.436 3 S N 3.294 119.076 115.700 0.137 0.000 2.651 3 S HA 0.494 4.960 4.470 -0.007 0.000 0.279 3 S C 0.659 175.252 174.600 -0.012 0.000 1.148 3 S CA -0.716 57.595 58.200 0.185 0.000 0.837 3 S CB 2.047 65.303 63.200 0.094 0.000 1.138 3 S HN 0.611 nan 8.310 nan 0.000 0.478 4 K N 0.604 121.061 120.400 0.096 0.000 2.063 4 K HA -0.129 4.187 4.320 -0.007 0.000 0.208 4 K C 2.110 178.633 176.600 -0.128 0.000 1.048 4 K CA 1.906 58.148 56.287 -0.076 0.000 0.928 4 K CB -0.569 32.021 32.500 0.150 0.000 0.713 4 K HN 0.553 nan 8.250 nan 0.000 0.442 5 S N 0.491 116.161 115.700 -0.050 0.000 2.368 5 S HA -0.100 4.366 4.470 -0.007 0.000 0.225 5 S C 1.920 176.471 174.600 -0.081 0.000 1.030 5 S CA 1.164 59.332 58.200 -0.054 0.000 0.999 5 S CB -0.231 62.956 63.200 -0.022 0.000 0.844 5 S HN 0.376 nan 8.310 nan 0.000 0.459 6 I N 0.964 121.481 120.570 -0.089 0.000 2.226 6 I HA -0.126 4.040 4.170 -0.007 0.000 0.245 6 I C 2.258 178.290 176.117 -0.143 0.000 1.100 6 I CA 0.891 62.134 61.300 -0.096 0.000 1.374 6 I CB -0.318 37.639 38.000 -0.073 0.000 1.057 6 I HN 0.206 nan 8.210 nan 0.000 0.413 7 V N 0.683 120.454 119.914 -0.239 0.000 2.295 7 V HA -0.286 3.830 4.120 -0.007 0.000 0.246 7 V C 2.326 178.325 176.094 -0.159 0.000 1.049 7 V CA 1.927 64.064 62.300 -0.270 0.000 1.024 7 V CB -0.648 30.854 31.823 -0.534 0.000 0.648 7 V HN 0.430 nan 8.190 nan 0.000 0.447 8 E N -0.208 119.906 120.200 -0.144 0.000 2.085 8 E HA -0.279 4.067 4.350 -0.007 0.000 0.194 8 E C 2.319 178.868 176.600 -0.084 0.000 0.994 8 E CA 1.516 57.857 56.400 -0.097 0.000 0.801 8 E CB -0.164 29.484 29.700 -0.087 0.000 0.743 8 E HN 0.726 nan 8.360 nan 0.000 0.453 9 E N 0.843 120.993 120.200 -0.083 0.000 2.072 9 E HA -0.220 4.126 4.350 -0.007 0.000 0.191 9 E C 2.103 178.660 176.600 -0.071 0.000 0.985 9 E CA 0.729 57.088 56.400 -0.069 0.000 0.801 9 E CB 0.162 29.827 29.700 -0.060 0.000 0.750 9 E HN 0.037 nan 8.360 nan 0.000 0.452 10 R N 0.492 120.943 120.500 -0.082 0.000 2.073 10 R HA -0.081 4.255 4.340 -0.007 0.000 0.234 10 R C 2.625 178.880 176.300 -0.077 0.000 1.134 10 R CA 0.954 57.005 56.100 -0.082 0.000 0.952 10 R CB -0.863 29.376 30.300 -0.102 0.000 0.850 10 R HN 0.342 nan 8.270 nan 0.000 0.433 11 L N 0.177 121.356 121.223 -0.073 0.000 2.017 11 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 11 L C 2.720 179.547 176.870 -0.070 0.000 1.073 11 L CA 1.451 56.258 54.840 -0.055 0.000 0.745 11 L CB -0.448 41.599 42.059 -0.019 0.000 0.894 11 L HN 0.148 nan 8.230 nan 0.000 0.432 12 R N -0.546 119.910 120.500 -0.074 0.000 2.081 12 R HA -0.165 4.171 4.340 -0.007 0.000 0.235 12 R C 2.650 178.906 176.300 -0.073 0.000 1.131 12 R CA 1.600 57.653 56.100 -0.078 0.000 0.960 12 R CB -0.488 29.768 30.300 -0.072 0.000 0.856 12 R HN 0.256 nan 8.270 nan 0.000 0.436 13 S N 0.476 116.137 115.700 -0.066 0.000 2.356 13 S HA -0.175 4.291 4.470 -0.007 0.000 0.223 13 S C 1.892 176.453 174.600 -0.065 0.000 1.032 13 S CA 1.412 59.576 58.200 -0.060 0.000 1.005 13 S CB -0.010 63.158 63.200 -0.054 0.000 0.867 13 S HN 0.309 nan 8.310 nan 0.000 0.449 14 M N -0.214 119.344 119.600 -0.071 0.000 2.287 14 M HA 0.226 4.702 4.480 -0.007 0.000 0.266 14 M C 1.174 177.413 176.300 -0.101 0.000 1.079 14 M CA 1.243 56.499 55.300 -0.074 0.000 1.146 14 M CB 0.097 32.658 32.600 -0.066 0.000 1.374 14 M HN 0.347 nan 8.290 nan 0.000 0.435 15 L N -1.142 120.007 121.223 -0.123 0.000 2.664 15 L HA 0.263 4.599 4.340 -0.007 0.000 0.233 15 L C 0.595 177.349 176.870 -0.194 0.000 1.113 15 L CA -0.300 54.422 54.840 -0.196 0.000 0.896 15 L CB 0.248 42.165 42.059 -0.236 0.000 1.163 15 L HN 0.106 nan 8.230 nan 0.000 0.497 16 S N 0.905 116.525 115.700 -0.133 0.000 3.477 16 S HA -0.091 4.375 4.470 -0.007 0.000 0.371 16 S C -2.047 172.477 174.600 -0.127 0.000 0.965 16 S CA -0.110 58.024 58.200 -0.111 0.000 1.239 16 S CB -1.507 61.636 63.200 -0.095 0.000 0.918 16 S HN 0.313 nan 8.310 nan 0.000 0.498 17 P HA 0.226 nan 4.420 nan 0.000 0.272 17 P C 0.596 177.831 177.300 -0.108 0.000 1.223 17 P CA -0.240 62.772 63.100 -0.147 0.000 0.784 17 P CB 0.650 32.264 31.700 -0.144 0.000 0.923 18 Q N 0.343 120.078 119.800 -0.107 0.000 2.245 18 Q HA 0.183 4.519 4.340 -0.007 0.000 0.201 18 Q C 0.035 176.011 176.000 -0.039 0.000 0.955 18 Q CA 1.258 57.024 55.803 -0.062 0.000 0.870 18 Q CB -0.213 28.489 28.738 -0.060 0.000 0.945 18 Q HN 0.528 nan 8.270 nan 0.000 0.461 19 F N -0.253 119.498 119.950 -0.332 0.000 2.588 19 F HA 0.527 5.050 4.527 -0.007 0.000 0.314 19 F C -2.033 173.667 175.800 -0.166 0.000 1.134 19 F CA -1.479 56.343 58.000 -0.297 0.000 0.961 19 F CB 1.519 40.145 39.000 -0.624 0.000 1.239 19 F HN -0.150 nan 8.300 nan 0.000 0.448 20 L N 5.328 126.068 121.223 -0.805 0.000 2.470 20 L HA 0.811 5.147 4.340 -0.007 0.000 0.268 20 L C -1.558 174.963 176.870 -0.582 0.000 0.964 20 L CA -0.229 54.330 54.840 -0.469 0.000 0.839 20 L CB 1.620 43.531 42.059 -0.248 0.000 1.276 20 L HN 0.762 nan 8.230 nan 0.000 0.403 21 K N 4.538 124.787 120.400 -0.250 0.000 2.559 21 K HA 0.777 5.093 4.320 -0.007 0.000 0.249 21 K C -1.520 175.084 176.600 0.007 0.000 0.958 21 K CA -0.313 55.904 56.287 -0.117 0.000 0.901 21 K CB 1.439 33.960 32.500 0.036 0.000 1.124 21 K HN 0.460 nan 8.250 nan 0.000 0.437 22 V N 2.703 122.611 119.914 -0.009 0.000 2.394 22 V HA 0.463 4.579 4.120 -0.007 0.000 0.282 22 V C 0.329 176.469 176.094 0.077 0.000 1.031 22 V CA -0.628 61.696 62.300 0.040 0.000 0.881 22 V CB 1.625 33.458 31.823 0.018 0.000 0.982 22 V HN 0.860 nan 8.190 nan 0.000 0.451 23 T N 3.581 118.195 114.554 0.100 0.000 2.767 23 T HA 0.191 4.537 4.350 -0.007 0.000 0.288 23 T C -0.230 174.576 174.700 0.178 0.000 0.963 23 T CA -0.242 61.918 62.100 0.100 0.000 1.019 23 T CB 0.862 69.760 68.868 0.051 0.000 0.923 23 T HN 0.702 nan 8.240 nan 0.000 0.468 24 D N 2.631 123.130 120.400 0.165 0.000 2.352 24 D HA 0.087 4.723 4.640 -0.007 0.000 0.245 24 D C 0.438 176.719 176.300 -0.032 0.000 1.224 24 D CA -0.239 53.840 54.000 0.133 0.000 0.879 24 D CB 0.435 41.327 40.800 0.153 0.000 1.057 24 D HN 0.439 nan 8.370 nan 0.000 0.491 25 N N 1.868 120.474 118.700 -0.156 0.000 2.273 25 N HA 0.027 4.763 4.740 -0.007 0.000 0.231 25 N C -0.782 174.621 175.510 -0.179 0.000 1.134 25 N CA -0.398 52.572 53.050 -0.133 0.000 0.856 25 N CB 0.344 38.771 38.487 -0.101 0.000 1.068 25 N HN 0.042 nan 8.380 nan 0.000 0.510 26 S N -0.798 114.758 115.700 -0.241 0.000 2.560 26 S HA 0.557 5.023 4.470 -0.007 0.000 0.284 26 S C 0.651 175.183 174.600 -0.114 0.000 1.327 26 S CA 0.159 58.235 58.200 -0.207 0.000 1.055 26 S CB 1.152 64.238 63.200 -0.190 0.000 0.868 26 S HN 0.522 nan 8.310 nan 0.000 0.506 27 G N 0.898 109.633 108.800 -0.108 0.000 2.772 27 G HA2 0.527 4.483 3.960 -0.007 0.000 0.284 27 G HA3 0.527 4.483 3.960 -0.007 0.000 0.284 27 G C 0.796 175.628 174.900 -0.114 0.000 1.217 27 G CA -0.052 44.990 45.100 -0.096 0.000 0.831 27 G HN 0.734 nan 8.290 nan 0.000 0.523 28 G N -0.646 108.081 108.800 -0.122 0.000 2.450 28 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.220 28 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.220 28 G C 1.364 176.171 174.900 -0.156 0.000 1.130 28 G CA 1.913 46.943 45.100 -0.118 0.000 0.760 28 G HN 0.633 nan 8.290 nan 0.000 0.557 29 C N 0.547 119.680 119.300 -0.279 0.000 2.673 29 C HA 0.605 5.061 4.460 -0.007 0.000 0.274 29 C C 1.537 176.394 174.990 -0.222 0.000 1.276 29 C CA -0.142 58.664 59.018 -0.354 0.000 1.701 29 C CB -1.508 25.738 27.740 -0.823 0.000 1.836 29 C HN 0.914 nan 8.230 nan 0.000 0.596 30 G N 0.459 109.174 108.800 -0.141 0.000 2.447 30 G HA2 0.299 4.255 3.960 -0.007 0.000 0.220 30 G HA3 0.299 4.255 3.960 -0.007 0.000 0.220 30 G C -0.327 174.545 174.900 -0.047 0.000 1.261 30 G CA -0.356 44.714 45.100 -0.050 0.000 1.000 30 G HN 0.845 nan 8.290 nan 0.000 0.515 31 A N -0.467 122.344 122.820 -0.016 0.000 2.511 31 A HA 0.773 5.089 4.320 -0.007 0.000 0.242 31 A C 0.792 178.250 177.584 -0.209 0.000 1.069 31 A CA 1.716 53.683 52.037 -0.118 0.000 0.763 31 A CB 0.055 19.113 19.000 0.096 0.000 1.001 31 A HN 2.598 nan 8.150 nan 0.000 0.498 32 A N 1.485 123.912 122.820 -0.656 0.000 2.589 32 A HA 0.795 5.111 4.320 -0.007 0.000 0.296 32 A C -1.146 175.907 177.584 -0.885 0.000 1.062 32 A CA -0.502 51.268 52.037 -0.444 0.000 0.686 32 A CB 0.876 19.811 19.000 -0.108 0.000 1.282 32 A HN 0.923 nan 8.150 nan 0.000 0.404 33 F N -0.045 119.945 119.950 0.066 0.000 2.645 33 F HA 0.539 5.064 4.527 -0.003 0.000 0.310 33 F C -0.105 175.515 175.800 -0.300 0.000 1.102 33 F CA -0.642 57.330 58.000 -0.045 0.000 0.952 33 F CB 2.451 41.503 39.000 0.087 0.000 1.326 33 F HN 0.615 nan 8.300 nan 0.000 0.456 34 N N 0.488 119.137 118.700 -0.084 0.000 2.314 34 N HA 0.757 5.493 4.740 -0.007 0.000 0.294 34 N C -1.544 173.855 175.510 -0.184 0.000 1.029 34 N CA -0.856 52.062 53.050 -0.220 0.000 0.845 34 N CB 2.212 40.651 38.487 -0.081 0.000 1.321 34 N HN 0.749 nan 8.380 nan 0.000 0.481 35 A N 1.827 124.485 122.820 -0.270 0.000 2.311 35 A HA 0.345 4.661 4.320 -0.007 0.000 0.306 35 A C -1.738 175.872 177.584 0.045 0.000 1.189 35 A CA -0.476 51.517 52.037 -0.072 0.000 0.791 35 A CB 0.180 19.176 19.000 -0.007 0.000 1.172 35 A HN 0.773 nan 8.150 nan 0.000 0.481 36 Y N 3.743 124.047 120.300 0.006 0.000 2.425 36 Y HA 0.628 5.174 4.550 -0.007 0.000 0.347 36 Y C -0.583 175.362 175.900 0.076 0.000 0.976 36 Y CA -0.380 57.761 58.100 0.069 0.000 1.190 36 Y CB 0.494 39.039 38.460 0.142 0.000 1.136 36 Y HN 0.533 nan 8.280 nan 0.000 0.517 37 I N 7.093 127.545 120.570 -0.196 0.000 2.447 37 I HA 0.345 4.511 4.170 -0.007 0.000 0.287 37 I C -1.238 174.851 176.117 -0.046 0.000 1.023 37 I CA -1.079 60.206 61.300 -0.025 0.000 1.083 37 I CB 1.750 39.859 38.000 0.181 0.000 1.245 37 I HN 0.189 nan 8.210 nan 0.000 0.434 38 V N 4.535 124.389 119.914 -0.101 0.000 2.357 38 V HA 0.559 4.675 4.120 -0.007 0.000 0.284 38 V C -0.078 175.942 176.094 -0.123 0.000 1.018 38 V CA -0.258 61.949 62.300 -0.155 0.000 0.841 38 V CB 1.409 32.914 31.823 -0.529 0.000 0.991 38 V HN 0.804 nan 8.190 nan 0.000 0.437 39 S N 3.346 118.983 115.700 -0.106 0.000 2.566 39 S HA 0.513 4.979 4.470 -0.007 0.000 0.273 39 S C 0.773 175.216 174.600 -0.262 0.000 1.157 39 S CA 0.360 58.362 58.200 -0.331 0.000 0.938 39 S CB 2.134 64.874 63.200 -0.766 0.000 1.087 39 S HN 0.922 nan 8.310 nan 0.000 0.474 40 Q N 2.641 122.342 119.800 -0.165 0.000 2.368 40 Q HA -0.115 4.221 4.340 -0.007 0.000 0.210 40 Q C 1.593 177.513 176.000 -0.133 0.000 0.982 40 Q CA 1.721 57.467 55.803 -0.094 0.000 0.884 40 Q CB -0.763 27.941 28.738 -0.056 0.000 0.933 40 Q HN 0.789 nan 8.270 nan 0.000 0.460 41 Q N -1.026 118.603 119.800 -0.285 0.000 2.364 41 Q HA -0.024 4.312 4.340 -0.007 0.000 0.207 41 Q C 1.177 177.087 176.000 -0.150 0.000 0.970 41 Q CA 0.750 56.398 55.803 -0.260 0.000 0.888 41 Q CB -0.100 28.426 28.738 -0.352 0.000 0.951 41 Q HN 0.802 nan 8.270 nan 0.000 0.469 42 F N 1.059 120.998 119.950 -0.020 0.000 2.811 42 F HA 0.113 4.636 4.527 -0.007 0.000 0.301 42 F C 0.669 176.464 175.800 -0.007 0.000 1.151 42 F CA -0.452 57.539 58.000 -0.016 0.000 1.412 42 F CB -0.232 38.753 39.000 -0.024 0.000 1.113 42 F HN -0.061 nan 8.300 nan 0.000 0.579 43 E N 0.068 120.348 120.200 0.133 0.000 2.376 43 E HA 0.339 4.685 4.350 -0.007 0.000 0.266 43 E C 1.272 177.913 176.600 0.069 0.000 1.009 43 E CA 0.603 57.055 56.400 0.087 0.000 0.902 43 E CB 0.286 30.017 29.700 0.052 0.000 0.972 43 E HN 0.353 nan 8.360 nan 0.000 0.439 44 G N 3.131 111.966 108.800 0.058 0.000 2.143 44 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.249 44 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.249 44 G C -0.148 174.779 174.900 0.045 0.000 0.981 44 G CA 0.006 45.132 45.100 0.043 0.000 0.665 44 G HN 0.416 nan 8.290 nan 0.000 0.528 45 K N 0.153 120.589 120.400 0.060 0.000 2.378 45 K HA 0.594 4.910 4.320 -0.007 0.000 0.252 45 K C 0.758 177.374 176.600 0.026 0.000 0.931 45 K CA -0.404 55.914 56.287 0.052 0.000 0.794 45 K CB 2.144 34.697 32.500 0.087 0.000 1.181 45 K HN 0.268 nan 8.250 nan 0.000 0.425 46 G N 1.313 110.119 108.800 0.010 0.000 2.651 46 G HA2 0.105 4.061 3.960 -0.007 0.000 0.260 46 G HA3 0.105 4.061 3.960 -0.007 0.000 0.260 46 G C 0.995 175.873 174.900 -0.036 0.000 1.216 46 G CA -0.526 44.568 45.100 -0.010 0.000 0.913 46 G HN 0.560 nan 8.290 nan 0.000 0.535 47 L N -0.282 120.910 121.223 -0.052 0.000 2.083 47 L HA -0.067 4.269 4.340 -0.007 0.000 0.209 47 L C 2.753 179.581 176.870 -0.069 0.000 1.083 47 L CA 0.395 55.183 54.840 -0.086 0.000 0.752 47 L CB -0.496 41.517 42.059 -0.077 0.000 0.899 47 L HN 0.376 nan 8.230 nan 0.000 0.433 48 L N 0.041 121.242 121.223 -0.037 0.000 2.093 48 L HA -0.191 4.145 4.340 -0.007 0.000 0.208 48 L C 2.048 178.910 176.870 -0.013 0.000 1.085 48 L CA 1.794 56.620 54.840 -0.022 0.000 0.755 48 L CB -0.640 41.413 42.059 -0.011 0.000 0.904 48 L HN 0.175 nan 8.230 nan 0.000 0.435 49 D N -0.883 119.513 120.400 -0.007 0.000 2.178 49 D HA -0.122 4.514 4.640 -0.007 0.000 0.202 49 D C 2.310 178.629 176.300 0.031 0.000 0.974 49 D CA 0.740 54.748 54.000 0.014 0.000 0.841 49 D CB 0.069 40.882 40.800 0.022 0.000 0.953 49 D HN 0.335 nan 8.370 nan 0.000 0.478 50 R N 0.372 120.866 120.500 -0.011 0.000 2.073 50 R HA -0.095 4.241 4.340 -0.007 0.000 0.234 50 R C 2.382 178.667 176.300 -0.024 0.000 1.134 50 R CA 1.042 57.110 56.100 -0.054 0.000 0.952 50 R CB -0.220 29.837 30.300 -0.405 0.000 0.850 50 R HN 0.305 nan 8.270 nan 0.000 0.433 51 Q N 0.230 120.000 119.800 -0.050 0.000 2.096 51 Q HA -0.164 4.172 4.340 -0.007 0.000 0.204 51 Q C 2.187 178.208 176.000 0.034 0.000 0.982 51 Q CA 1.471 57.275 55.803 0.002 0.000 0.850 51 Q CB -0.119 28.619 28.738 -0.001 0.000 0.901 51 Q HN 0.299 nan 8.270 nan 0.000 0.422 52 R N 0.157 120.672 120.500 0.025 0.000 2.091 52 R HA -0.181 4.155 4.340 -0.007 0.000 0.238 52 R C 2.257 178.578 176.300 0.035 0.000 1.136 52 R CA 1.198 57.313 56.100 0.024 0.000 0.959 52 R CB -0.416 29.895 30.300 0.018 0.000 0.856 52 R HN 0.158 nan 8.270 nan 0.000 0.437 53 L N 0.433 121.700 121.223 0.072 0.000 2.046 53 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 53 L C 2.055 178.973 176.870 0.080 0.000 1.077 53 L CA 1.529 56.421 54.840 0.087 0.000 0.747 53 L CB -0.228 41.926 42.059 0.159 0.000 0.896 53 L HN -0.054 nan 8.230 nan 0.000 0.432 54 V N 0.037 120.027 119.914 0.126 0.000 2.343 54 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 54 V C 2.306 178.379 176.094 -0.035 0.000 1.051 54 V CA 1.820 64.177 62.300 0.094 0.000 1.036 54 V CB -0.896 31.041 31.823 0.189 0.000 0.654 54 V HN 0.501 nan 8.190 nan 0.000 0.451 55 N N 0.638 119.314 118.700 -0.040 0.000 2.244 55 N HA -0.130 4.606 4.740 -0.007 0.000 0.183 55 N C 2.166 177.619 175.510 -0.095 0.000 1.016 55 N CA 1.720 54.703 53.050 -0.111 0.000 0.866 55 N CB -0.440 38.012 38.487 -0.058 0.000 0.980 55 N HN 0.623 nan 8.380 nan 0.000 0.430 56 S N 0.547 116.217 115.700 -0.050 0.000 2.399 56 S HA 0.002 4.468 4.470 -0.007 0.000 0.231 56 S C 2.058 176.622 174.600 -0.060 0.000 1.022 56 S CA 0.991 59.163 58.200 -0.046 0.000 0.983 56 S CB -0.202 62.984 63.200 -0.023 0.000 0.803 56 S HN 0.299 nan 8.310 nan 0.000 0.480 57 A N 2.174 124.953 122.820 -0.068 0.000 1.972 57 A HA 0.141 4.457 4.320 -0.007 0.000 0.219 57 A C 2.013 179.531 177.584 -0.109 0.000 1.169 57 A CA 1.361 53.350 52.037 -0.080 0.000 0.635 57 A CB -0.789 18.168 19.000 -0.072 0.000 0.810 57 A HN 1.047 nan 8.150 nan 0.000 0.446 58 I N -4.926 115.551 120.570 -0.154 0.000 3.762 58 I HA 0.584 4.750 4.170 -0.007 0.000 0.333 58 I C 1.394 177.424 176.117 -0.145 0.000 1.566 58 I CA 0.261 61.451 61.300 -0.184 0.000 1.129 58 I CB 0.140 37.947 38.000 -0.322 0.000 1.218 58 I HN 0.055 nan 8.210 nan 0.000 0.456 59 A N 1.767 124.525 122.820 -0.102 0.000 1.908 59 A HA -0.067 4.249 4.320 -0.007 0.000 0.218 59 A C 2.542 180.092 177.584 -0.057 0.000 1.181 59 A CA 2.071 54.064 52.037 -0.073 0.000 0.627 59 A CB -0.559 18.410 19.000 -0.053 0.000 0.818 59 A HN 0.645 nan 8.150 nan 0.000 0.445 60 A N -0.620 122.168 122.820 -0.053 0.000 1.969 60 A HA -0.073 4.243 4.320 -0.007 0.000 0.218 60 A C 1.828 179.393 177.584 -0.032 0.000 1.169 60 A CA 1.838 53.852 52.037 -0.037 0.000 0.635 60 A CB -0.314 18.665 19.000 -0.035 0.000 0.810 60 A HN 0.516 nan 8.150 nan 0.000 0.445 61 E N -1.669 118.504 120.200 -0.045 0.000 2.400 61 E HA 0.084 4.430 4.350 -0.007 0.000 0.195 61 E C 1.652 178.245 176.600 -0.012 0.000 1.012 61 E CA 0.372 56.756 56.400 -0.026 0.000 0.875 61 E CB -0.133 29.541 29.700 -0.044 0.000 0.859 61 E HN 0.521 nan 8.360 nan 0.000 0.498 62 M N 0.892 120.469 119.600 -0.038 0.000 2.149 62 M HA -0.052 4.424 4.480 -0.007 0.000 0.261 62 M C -1.181 175.124 176.300 0.009 0.000 1.064 62 M CA 1.509 56.791 55.300 -0.030 0.000 1.102 62 M CB -0.654 31.913 32.600 -0.055 0.000 1.369 62 M HN -0.034 nan 8.290 nan 0.000 0.408 63 P HA -0.114 nan 4.420 nan 0.000 0.220 63 P C 0.679 178.003 177.300 0.039 0.000 1.148 63 P CA 1.216 64.328 63.100 0.020 0.000 0.803 63 P CB -0.126 31.581 31.700 0.013 0.000 0.782 64 Q N -1.121 118.708 119.800 0.047 0.000 2.403 64 Q HA 0.162 4.498 4.340 -0.007 0.000 0.203 64 Q C 0.230 176.294 176.000 0.107 0.000 0.932 64 Q CA 0.070 55.914 55.803 0.069 0.000 0.945 64 Q CB 0.096 28.873 28.738 0.064 0.000 1.045 64 Q HN 0.322 nan 8.270 nan 0.000 0.511 65 I N 0.245 120.884 120.570 0.116 0.000 2.355 65 I HA 0.071 4.237 4.170 -0.007 0.000 0.288 65 I C 0.849 177.050 176.117 0.140 0.000 0.999 65 I CA -0.501 60.900 61.300 0.168 0.000 1.163 65 I CB 1.137 39.268 38.000 0.218 0.000 1.316 65 I HN 0.089 nan 8.210 nan 0.000 0.454 66 H N 6.504 125.604 119.070 0.050 0.000 2.321 66 H HA 0.138 4.693 4.556 -0.002 0.000 0.300 66 H C 0.299 175.656 175.328 0.048 0.000 1.087 66 H CA 1.598 57.663 56.048 0.028 0.000 1.319 66 H CB 0.413 30.170 29.762 -0.008 0.000 1.379 66 H HN 0.629 nan 8.280 nan 0.000 0.501 67 A N -0.857 121.893 122.820 -0.118 0.000 2.549 67 A HA 0.498 4.814 4.320 -0.007 0.000 0.297 67 A C -1.840 175.828 177.584 0.140 0.000 1.061 67 A CA -0.529 51.441 52.037 -0.111 0.000 0.690 67 A CB 0.919 19.793 19.000 -0.210 0.000 1.287 67 A HN 0.312 nan 8.150 nan 0.000 0.402 68 F N 1.739 121.688 119.950 -0.001 0.000 2.585 68 F HA 0.623 5.145 4.527 -0.008 0.000 0.319 68 F C 0.149 175.972 175.800 0.038 0.000 1.165 68 F CA 0.211 58.252 58.000 0.069 0.000 0.949 68 F CB 2.135 41.194 39.000 0.099 0.000 1.218 68 F HN 0.818 nan 8.300 nan 0.000 0.453 69 T N 4.223 118.558 114.554 -0.366 0.000 2.930 69 T HA 0.854 5.200 4.350 -0.007 0.000 0.290 69 T C -0.542 173.928 174.700 -0.385 0.000 1.052 69 T CA -0.821 61.142 62.100 -0.228 0.000 1.017 69 T CB 2.063 70.854 68.868 -0.128 0.000 1.137 69 T HN 0.872 nan 8.240 nan 0.000 0.511 70 M N -1.408 118.103 119.600 -0.149 0.000 2.603 70 M HA 0.827 5.303 4.480 -0.007 0.000 0.275 70 M C -1.761 174.502 176.300 -0.061 0.000 1.226 70 M CA -1.093 54.147 55.300 -0.100 0.000 0.870 70 M CB 1.507 34.120 32.600 0.020 0.000 1.716 70 M HN 0.921 nan 8.290 nan 0.000 0.482 71 K N 1.150 121.504 120.400 -0.076 0.000 2.507 71 K HA 0.762 5.078 4.320 -0.007 0.000 0.252 71 K C -1.719 174.711 176.600 -0.283 0.000 0.943 71 K CA -0.665 55.541 56.287 -0.134 0.000 0.808 71 K CB 1.233 33.713 32.500 -0.033 0.000 1.142 71 K HN 0.866 nan 8.250 nan 0.000 0.426 72 C N 3.364 122.456 119.300 -0.347 0.000 2.293 72 C HA 0.796 5.252 4.460 -0.007 0.000 0.323 72 C C -0.579 174.153 174.990 -0.430 0.000 1.240 72 C CA -0.970 57.690 59.018 -0.597 0.000 1.497 72 C CB -0.970 26.043 27.740 -1.212 0.000 2.171 72 C HN 0.825 nan 8.230 nan 0.000 0.465 73 L N 2.906 124.028 121.223 -0.169 0.000 2.341 73 L HA 0.686 5.022 4.340 -0.007 0.000 0.267 73 L C 0.870 177.874 176.870 0.223 0.000 1.009 73 L CA -0.034 54.809 54.840 0.004 0.000 0.819 73 L CB 1.858 43.923 42.059 0.010 0.000 1.323 73 L HN 0.732 nan 8.230 nan 0.000 0.425 74 T N -1.843 112.829 114.554 0.197 0.000 2.868 74 T HA 0.318 4.664 4.350 -0.007 0.000 0.292 74 T C -1.929 172.875 174.700 0.173 0.000 1.028 74 T CA -1.475 60.738 62.100 0.188 0.000 1.059 74 T CB 1.013 69.969 68.868 0.147 0.000 0.991 74 T HN 0.466 nan 8.240 nan 0.000 0.531 75 P HA 0.020 nan 4.420 nan 0.000 0.220 75 P C 1.766 179.222 177.300 0.260 0.000 1.148 75 P CA 1.178 64.416 63.100 0.229 0.000 0.803 75 P CB -0.526 31.270 31.700 0.160 0.000 0.782 76 G N 0.591 109.491 108.800 0.166 0.000 2.418 76 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.217 76 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.217 76 G C 1.508 176.486 174.900 0.129 0.000 1.158 76 G CA 0.604 45.780 45.100 0.127 0.000 0.771 76 G HN 0.278 nan 8.290 nan 0.000 0.545 77 E N -0.849 119.439 120.200 0.145 0.000 2.106 77 E HA -0.116 4.230 4.350 -0.007 0.000 0.192 77 E C 2.025 178.743 176.600 0.196 0.000 0.984 77 E CA 0.708 57.190 56.400 0.135 0.000 0.806 77 E CB -0.198 29.572 29.700 0.116 0.000 0.750 77 E HN 0.574 nan 8.360 nan 0.000 0.458 78 W N 1.934 123.257 121.300 0.039 0.000 2.335 78 W HA -0.293 4.363 4.660 -0.007 0.000 0.311 78 W C 2.603 179.136 176.519 0.023 0.000 1.213 78 W CA 2.738 60.111 57.345 0.046 0.000 1.274 78 W CB -0.675 28.820 29.460 0.058 0.000 1.148 78 W HN 0.099 nan 8.180 nan 0.000 0.498 79 E N 0.155 120.400 120.200 0.075 0.000 2.077 79 E HA -0.105 4.241 4.350 -0.007 0.000 0.193 79 E C 2.001 178.545 176.600 -0.093 0.000 0.989 79 E CA 2.208 58.534 56.400 -0.122 0.000 0.800 79 E CB -1.388 28.300 29.700 -0.020 0.000 0.746 79 E HN 0.455 nan 8.360 nan 0.000 0.452 80 A N 0.393 123.206 122.820 -0.011 0.000 2.066 80 A HA -0.023 4.293 4.320 -0.007 0.000 0.218 80 A C 2.121 179.693 177.584 -0.020 0.000 1.157 80 A CA 1.458 53.488 52.037 -0.012 0.000 0.670 80 A CB -0.078 18.932 19.000 0.017 0.000 0.804 80 A HN 0.390 nan 8.150 nan 0.000 0.453 81 K N -0.849 119.543 120.400 -0.014 0.000 2.417 81 K HA 0.207 4.523 4.320 -0.007 0.000 0.196 81 K C 0.708 177.259 176.600 -0.083 0.000 1.023 81 K CA 0.515 56.794 56.287 -0.012 0.000 1.122 81 K CB -0.515 32.019 32.500 0.056 0.000 0.850 81 K HN 0.664 nan 8.250 nan 0.000 0.521 82 N N 0.555 119.161 118.700 -0.156 0.000 2.754 82 N HA -0.279 4.457 4.740 -0.007 0.000 0.248 82 N C 0.235 175.532 175.510 -0.355 0.000 1.093 82 N CA 1.413 54.325 53.050 -0.230 0.000 0.699 82 N CB -2.373 36.027 38.487 -0.146 0.000 1.016 82 N HN 0.718 nan 8.380 nan 0.000 0.552 83 R N 0.000 120.157 120.500 -0.572 0.000 2.786 83 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 83 R CA 0.000 55.603 56.100 -0.829 0.000 0.921 83 R CB 0.000 29.611 30.300 -1.148 0.000 0.687 83 R HN 0.000 nan 8.270 nan 0.000 0.535