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 3ob9_1_C DATA FIRST_RESID 5 DATA SEQUENCE EGMKFKFHSG EKVLCFEPDP TKARVLYDAK IVDVIVGKDE KGRKIPEYLI DATA SEQUENCE HFNGWNRSWD RWAAEDHVLR DTDENRRLQR KLARKAVA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.618 176.600 0.029 0.000 1.382 5 E CA 0.000 56.413 56.400 0.022 0.000 0.976 5 E CB 0.000 29.728 29.700 0.047 0.000 0.812 6 G N 1.226 110.024 108.800 -0.003 0.000 3.288 6 G HA2 0.594 4.530 3.960 -0.040 0.000 0.337 6 G HA3 0.594 4.530 3.960 -0.040 0.000 0.337 6 G C 0.371 175.240 174.900 -0.052 0.000 1.142 6 G CA -0.024 45.073 45.100 -0.006 0.000 1.304 6 G HN 0.301 nan 8.290 nan 0.000 0.475 7 M N 1.016 120.549 119.600 -0.112 0.000 2.325 7 M HA 0.829 5.285 4.480 -0.040 0.000 0.224 7 M C 0.229 176.410 176.300 -0.198 0.000 0.894 7 M CA -0.819 54.366 55.300 -0.193 0.000 1.778 7 M CB 0.745 33.149 32.600 -0.327 0.000 1.198 7 M HN 0.218 nan 8.290 nan 0.000 0.885 8 K N 0.949 121.164 120.400 -0.309 0.000 2.535 8 K HA 0.688 4.984 4.320 -0.040 0.000 0.250 8 K C -1.867 174.537 176.600 -0.327 0.000 0.948 8 K CA -0.524 55.637 56.287 -0.210 0.000 0.796 8 K CB 0.606 33.052 32.500 -0.091 0.000 1.216 8 K HN 0.422 nan 8.250 nan 0.000 0.432 9 F N 1.701 121.634 119.950 -0.029 0.000 2.404 9 F HA 0.420 4.938 4.527 -0.015 0.000 0.339 9 F C 1.807 177.527 175.800 -0.133 0.000 1.105 9 F CA -0.473 57.504 58.000 -0.038 0.000 1.087 9 F CB 2.388 41.337 39.000 -0.085 0.000 1.143 9 F HN 0.769 nan 8.300 nan 0.000 0.491 10 K N 2.230 122.656 120.400 0.044 0.000 2.128 10 K HA 0.150 4.446 4.320 -0.040 0.000 0.202 10 K C -0.316 175.960 176.600 -0.539 0.000 1.050 10 K CA 0.809 56.895 56.287 -0.335 0.000 0.966 10 K CB 0.246 32.389 32.500 -0.594 0.000 0.759 10 K HN 0.449 nan 8.250 nan 0.000 0.454 11 F N 0.441 120.385 119.950 -0.009 0.000 2.507 11 F HA 0.394 4.895 4.527 -0.043 0.000 0.327 11 F C 0.428 176.174 175.800 -0.091 0.000 1.068 11 F CA -1.088 56.876 58.000 -0.060 0.000 0.965 11 F CB 1.390 40.216 39.000 -0.289 0.000 1.192 11 F HN -0.039 nan 8.300 nan 0.000 0.476 12 H N -0.717 118.535 119.070 0.304 0.000 2.771 12 H HA 0.350 4.876 4.556 -0.050 0.000 0.367 12 H C -0.757 174.652 175.328 0.135 0.000 1.172 12 H CA -1.141 55.012 56.048 0.175 0.000 1.186 12 H CB 1.848 31.669 29.762 0.098 0.000 1.790 12 H HN 0.451 nan 8.280 nan 0.000 0.556 13 S N 0.145 115.954 115.700 0.183 0.000 2.546 13 S HA 0.202 4.648 4.470 -0.040 0.000 0.290 13 S C 1.311 175.960 174.600 0.081 0.000 1.290 13 S CA 0.871 59.129 58.200 0.097 0.000 1.069 13 S CB 0.378 63.604 63.200 0.043 0.000 0.846 13 S HN 0.971 nan 8.310 nan 0.000 0.495 14 G N 2.314 111.142 108.800 0.046 0.000 2.194 14 G HA2 -0.243 3.693 3.960 -0.040 0.000 0.236 14 G HA3 -0.243 3.693 3.960 -0.040 0.000 0.236 14 G C -0.107 174.814 174.900 0.034 0.000 0.987 14 G CA 0.134 45.249 45.100 0.026 0.000 0.635 14 G HN 0.691 nan 8.290 nan 0.000 0.520 15 E N 1.543 121.781 120.200 0.063 0.000 2.324 15 E HA 0.514 4.841 4.350 -0.040 0.000 0.271 15 E C 0.864 177.473 176.600 0.015 0.000 1.028 15 E CA 0.411 56.853 56.400 0.069 0.000 0.890 15 E CB 0.229 30.019 29.700 0.150 0.000 1.004 15 E HN 0.642 nan 8.360 nan 0.000 0.431 16 K N 2.673 123.082 120.400 0.015 0.000 2.368 16 K HA 0.329 4.626 4.320 -0.040 0.000 0.282 16 K C -0.671 175.912 176.600 -0.028 0.000 1.035 16 K CA -0.231 56.052 56.287 -0.006 0.000 0.973 16 K CB 1.220 33.724 32.500 0.007 0.000 0.957 16 K HN 0.317 nan 8.250 nan 0.000 0.474 17 V N 2.279 122.150 119.914 -0.072 0.000 3.147 17 V HA 0.553 4.649 4.120 -0.040 0.000 0.306 17 V C -1.040 174.981 176.094 -0.123 0.000 1.209 17 V CA -0.924 61.292 62.300 -0.140 0.000 1.023 17 V CB 2.277 33.931 31.823 -0.281 0.000 1.059 17 V HN 0.801 nan 8.190 nan 0.000 0.435 18 L N 2.836 123.969 121.223 -0.150 0.000 2.305 18 L HA 0.608 4.924 4.340 -0.040 0.000 0.284 18 L C -0.694 176.067 176.870 -0.182 0.000 1.013 18 L CA -0.293 54.462 54.840 -0.141 0.000 0.819 18 L CB 1.518 43.482 42.059 -0.159 0.000 1.227 18 L HN 0.689 nan 8.230 nan 0.000 0.417 19 C N 4.122 123.377 119.300 -0.075 0.000 2.408 19 C HA 0.534 4.970 4.460 -0.040 0.000 0.321 19 C C 0.041 175.118 174.990 0.146 0.000 1.245 19 C CA -0.836 58.196 59.018 0.023 0.000 1.523 19 C CB 0.409 28.182 27.740 0.056 0.000 2.178 19 C HN 0.617 nan 8.230 nan 0.000 0.488 20 F N 3.207 123.260 119.950 0.172 0.000 2.529 20 F HA 0.213 4.716 4.527 -0.040 0.000 0.365 20 F C 1.052 176.974 175.800 0.204 0.000 1.102 20 F CA 0.412 58.494 58.000 0.137 0.000 1.271 20 F CB 0.600 39.606 39.000 0.010 0.000 1.120 20 F HN 0.670 nan 8.300 nan 0.000 0.579 21 E N 6.360 126.816 120.200 0.427 0.000 2.924 21 E HA -0.108 4.219 4.350 -0.040 0.000 0.236 21 E C -1.665 175.032 176.600 0.161 0.000 1.028 21 E CA -0.716 55.855 56.400 0.286 0.000 0.952 21 E CB 0.356 30.204 29.700 0.247 0.000 0.918 21 E HN 0.189 nan 8.360 nan 0.000 0.536 22 P HA -0.033 nan 4.420 nan 0.000 0.229 22 P C -0.268 177.070 177.300 0.062 0.000 1.160 22 P CA 0.340 63.511 63.100 0.119 0.000 0.777 22 P CB 0.277 32.068 31.700 0.153 0.000 0.814 23 D N 1.497 121.912 120.400 0.025 0.000 2.339 23 D HA 0.078 4.694 4.640 -0.040 0.000 0.241 23 D C -1.265 175.044 176.300 0.016 0.000 1.183 23 D CA -2.372 51.638 54.000 0.016 0.000 0.859 23 D CB 1.170 41.968 40.800 -0.003 0.000 1.067 23 D HN 0.025 nan 8.370 nan 0.000 0.484 24 P HA -0.118 nan 4.420 nan 0.000 0.223 24 P C 1.125 178.426 177.300 0.002 0.000 1.151 24 P CA 0.981 64.082 63.100 0.000 0.000 0.787 24 P CB -0.054 31.646 31.700 0.001 0.000 0.788 25 T N -4.016 110.542 114.554 0.007 0.000 3.055 25 T HA 0.023 4.349 4.350 -0.040 0.000 0.265 25 T C 0.977 175.683 174.700 0.009 0.000 1.111 25 T CA 0.471 62.575 62.100 0.007 0.000 1.118 25 T CB -0.252 68.621 68.868 0.009 0.000 0.909 25 T HN -0.050 nan 8.240 nan 0.000 0.501 26 K N 1.396 121.804 120.400 0.012 0.000 2.106 26 K HA 0.755 5.051 4.320 -0.040 0.000 0.246 26 K C 0.199 176.812 176.600 0.020 0.000 0.987 26 K CA -0.647 55.651 56.287 0.017 0.000 0.904 26 K CB 1.200 33.713 32.500 0.022 0.000 1.071 26 K HN 0.280 nan 8.250 nan 0.000 0.453 27 A N 1.256 124.089 122.820 0.020 0.000 2.466 27 A HA 0.064 4.360 4.320 -0.040 0.000 0.238 27 A C 0.324 177.929 177.584 0.035 0.000 1.074 27 A CA -0.029 52.019 52.037 0.019 0.000 0.774 27 A CB 0.027 19.033 19.000 0.010 0.000 1.015 27 A HN 0.657 nan 8.150 nan 0.000 0.498 28 R N 0.991 121.515 120.500 0.040 0.000 2.291 28 R HA 0.386 4.703 4.340 -0.040 0.000 0.333 28 R C -0.615 175.751 176.300 0.110 0.000 1.082 28 R CA 0.146 56.300 56.100 0.090 0.000 0.948 28 R CB -0.370 29.969 30.300 0.064 0.000 1.009 28 R HN 0.751 nan 8.270 nan 0.000 0.460 29 V N 1.937 121.917 119.914 0.110 0.000 3.078 29 V HA 0.560 4.656 4.120 -0.040 0.000 0.311 29 V C -0.865 175.171 176.094 -0.098 0.000 1.138 29 V CA -1.253 61.024 62.300 -0.039 0.000 1.007 29 V CB 2.153 33.858 31.823 -0.197 0.000 1.045 29 V HN 0.558 nan 8.190 nan 0.000 0.432 30 L N 2.571 123.634 121.223 -0.268 0.000 2.307 30 L HA 0.613 4.929 4.340 -0.040 0.000 0.284 30 L C -1.102 175.594 176.870 -0.289 0.000 1.023 30 L CA -0.426 54.225 54.840 -0.315 0.000 0.810 30 L CB 1.552 43.362 42.059 -0.415 0.000 1.231 30 L HN 0.686 nan 8.230 nan 0.000 0.423 31 Y N 0.505 120.796 120.300 -0.015 0.000 2.387 31 Y HA 0.233 4.759 4.550 -0.039 0.000 0.330 31 Y C 0.057 175.992 175.900 0.058 0.000 1.133 31 Y CA -0.920 57.226 58.100 0.076 0.000 1.152 31 Y CB 1.002 39.589 38.460 0.212 0.000 1.215 31 Y HN 0.495 nan 8.280 nan 0.000 0.466 32 D N 1.878 122.404 120.400 0.211 0.000 2.401 32 D HA 0.437 5.053 4.640 -0.040 0.000 0.254 32 D C -0.432 175.942 176.300 0.122 0.000 1.192 32 D CA 0.394 54.462 54.000 0.113 0.000 0.885 32 D CB 0.611 41.461 40.800 0.084 0.000 1.147 32 D HN 0.658 nan 8.370 nan 0.000 0.478 33 A N 2.520 125.351 122.820 0.018 0.000 2.530 33 A HA 0.779 5.075 4.320 -0.040 0.000 0.288 33 A C -0.898 176.634 177.584 -0.087 0.000 1.172 33 A CA -0.895 51.093 52.037 -0.082 0.000 0.733 33 A CB 1.740 20.591 19.000 -0.248 0.000 1.320 33 A HN 0.403 nan 8.150 nan 0.000 0.419 34 K N 0.626 120.962 120.400 -0.107 0.000 2.513 34 K HA 0.616 4.912 4.320 -0.040 0.000 0.251 34 K C -1.745 174.793 176.600 -0.104 0.000 0.939 34 K CA -0.484 55.767 56.287 -0.060 0.000 0.793 34 K CB 1.261 33.777 32.500 0.026 0.000 1.241 34 K HN 0.589 nan 8.250 nan 0.000 0.431 35 I N 5.232 125.745 120.570 -0.094 0.000 2.436 35 I HA 0.007 4.153 4.170 -0.040 0.000 0.289 35 I C 0.918 177.008 176.117 -0.046 0.000 1.083 35 I CA -0.323 60.937 61.300 -0.067 0.000 1.372 35 I CB 1.221 39.223 38.000 0.003 0.000 1.408 35 I HN 0.521 nan 8.210 nan 0.000 0.516 36 V N 4.228 124.086 119.914 -0.092 0.000 2.492 36 V HA 0.092 4.188 4.120 -0.040 0.000 0.241 36 V C 0.426 176.476 176.094 -0.074 0.000 1.041 36 V CA 1.206 63.447 62.300 -0.100 0.000 1.057 36 V CB -0.251 31.477 31.823 -0.157 0.000 0.711 36 V HN 0.750 nan 8.190 nan 0.000 0.468 37 D N -1.944 118.398 120.400 -0.096 0.000 2.596 37 D HA 0.572 5.188 4.640 -0.040 0.000 0.262 37 D C -1.491 174.832 176.300 0.039 0.000 1.210 37 D CA -0.140 53.845 54.000 -0.024 0.000 0.873 37 D CB 2.867 43.675 40.800 0.013 0.000 1.408 37 D HN -0.113 nan 8.370 nan 0.000 0.441 38 V N 1.848 121.788 119.914 0.043 0.000 2.709 38 V HA 0.613 4.709 4.120 -0.040 0.000 0.308 38 V C -0.296 175.799 176.094 0.000 0.000 1.062 38 V CA -0.695 61.570 62.300 -0.060 0.000 0.901 38 V CB 1.986 33.598 31.823 -0.352 0.000 1.003 38 V HN 0.522 nan 8.190 nan 0.000 0.425 39 I N 2.635 123.231 120.570 0.043 0.000 2.865 39 I HA 0.512 4.659 4.170 -0.040 0.000 0.302 39 I C -0.842 175.297 176.117 0.037 0.000 1.140 39 I CA -0.922 60.376 61.300 -0.004 0.000 1.021 39 I CB 2.616 40.513 38.000 -0.172 0.000 1.233 39 I HN 0.380 nan 8.210 nan 0.000 0.427 40 V N 6.217 126.164 119.914 0.055 0.000 2.370 40 V HA 0.378 4.474 4.120 -0.040 0.000 0.257 40 V C 0.844 176.905 176.094 -0.055 0.000 1.064 40 V CA -0.018 62.311 62.300 0.047 0.000 0.975 40 V CB -0.122 31.738 31.823 0.062 0.000 1.067 40 V HN 0.858 nan 8.190 nan 0.000 0.485 41 G N 3.744 112.499 108.800 -0.075 0.000 2.671 41 G HA2 0.835 4.772 3.960 -0.040 0.000 0.275 41 G HA3 0.835 4.772 3.960 -0.040 0.000 0.275 41 G C -0.398 174.454 174.900 -0.079 0.000 1.368 41 G CA -0.107 44.925 45.100 -0.112 0.000 1.044 41 G HN 0.900 nan 8.290 nan 0.000 0.543 42 K N 0.262 120.615 120.400 -0.078 0.000 2.501 42 K HA 0.620 4.917 4.320 -0.040 0.000 0.252 42 K C -0.360 176.214 176.600 -0.044 0.000 0.934 42 K CA -0.279 55.975 56.287 -0.055 0.000 0.797 42 K CB 1.444 33.911 32.500 -0.054 0.000 1.270 42 K HN 0.876 nan 8.250 nan 0.000 0.431 43 D N 0.641 121.024 120.400 -0.029 0.000 2.453 43 D HA 0.389 5.006 4.640 -0.040 0.000 0.282 43 D C 1.468 177.760 176.300 -0.013 0.000 1.222 43 D CA 0.581 54.571 54.000 -0.016 0.000 1.079 43 D CB -0.176 40.621 40.800 -0.005 0.000 1.128 43 D HN 0.583 nan 8.370 nan 0.000 0.568 44 E N -0.752 119.446 120.200 -0.003 0.000 2.058 44 E HA -0.164 4.163 4.350 -0.040 0.000 0.194 44 E C 2.221 178.817 176.600 -0.005 0.000 0.997 44 E CA 3.124 59.524 56.400 -0.001 0.000 0.801 44 E CB -1.559 28.145 29.700 0.007 0.000 0.746 44 E HN 0.672 nan 8.360 nan 0.000 0.450 45 K N -1.058 119.338 120.400 -0.005 0.000 2.007 45 K HA 0.341 4.638 4.320 -0.040 0.000 0.206 45 K C 2.253 178.846 176.600 -0.012 0.000 1.047 45 K CA 2.038 58.321 56.287 -0.008 0.000 0.937 45 K CB -0.431 32.066 32.500 -0.006 0.000 0.718 45 K HN 1.465 nan 8.250 nan 0.000 0.438 46 G N -3.411 105.380 108.800 -0.016 0.000 3.290 46 G HA2 0.386 4.322 3.960 -0.040 0.000 0.220 46 G HA3 0.386 4.322 3.960 -0.040 0.000 0.220 46 G C 0.411 175.296 174.900 -0.025 0.000 0.940 46 G CA 0.646 45.733 45.100 -0.021 0.000 0.884 46 G HN 0.890 nan 8.290 nan 0.000 0.649 47 R N 1.470 121.956 120.500 -0.023 0.000 2.594 47 R HA 0.655 4.971 4.340 -0.040 0.000 0.272 47 R C 0.773 177.053 176.300 -0.035 0.000 1.074 47 R CA 0.385 56.469 56.100 -0.026 0.000 1.105 47 R CB -0.242 30.045 30.300 -0.022 0.000 1.008 47 R HN 0.969 nan 8.270 nan 0.000 0.472 48 K N 2.063 122.439 120.400 -0.041 0.000 2.383 48 K HA 0.342 4.638 4.320 -0.040 0.000 0.286 48 K C -0.213 176.349 176.600 -0.063 0.000 1.051 48 K CA 0.020 56.275 56.287 -0.053 0.000 0.974 48 K CB -0.038 32.428 32.500 -0.056 0.000 0.968 48 K HN 0.659 nan 8.250 nan 0.000 0.475 49 I N -0.734 119.800 120.570 -0.060 0.000 2.892 49 I HA 0.535 4.681 4.170 -0.040 0.000 0.306 49 I C -2.780 173.298 176.117 -0.066 0.000 1.078 49 I CA -3.270 57.995 61.300 -0.058 0.000 1.032 49 I CB 2.274 40.263 38.000 -0.019 0.000 1.229 49 I HN 0.447 nan 8.210 nan 0.000 0.435 50 P HA 0.252 nan 4.420 nan 0.000 0.275 50 P C -1.220 176.048 177.300 -0.054 0.000 1.227 50 P CA 0.058 63.134 63.100 -0.041 0.000 0.781 50 P CB 0.844 32.526 31.700 -0.030 0.000 0.906 51 E N 1.739 121.858 120.200 -0.135 0.000 2.293 51 E HA 0.379 4.705 4.350 -0.040 0.000 0.270 51 E C -1.133 175.443 176.600 -0.041 0.000 0.879 51 E CA -0.573 55.826 56.400 -0.001 0.000 0.756 51 E CB 1.626 31.376 29.700 0.083 0.000 1.208 51 E HN 0.403 nan 8.360 nan 0.000 0.428 52 Y N 1.066 121.567 120.300 0.335 0.000 2.364 52 Y HA 0.280 4.796 4.550 -0.056 0.000 0.340 52 Y C -0.236 175.636 175.900 -0.048 0.000 0.975 52 Y CA -1.078 57.124 58.100 0.171 0.000 1.089 52 Y CB 1.166 39.659 38.460 0.055 0.000 1.192 52 Y HN 0.346 nan 8.280 nan 0.000 0.454 53 L N 5.536 126.560 121.223 -0.332 0.000 2.342 53 L HA 0.357 4.673 4.340 -0.040 0.000 0.285 53 L C -0.938 175.674 176.870 -0.429 0.000 1.095 53 L CA -0.267 54.028 54.840 -0.909 0.000 0.843 53 L CB -0.530 40.695 42.059 -1.390 0.000 1.201 53 L HN 0.415 nan 8.230 nan 0.000 0.445 54 I N 4.989 125.328 120.570 -0.385 0.000 2.342 54 I HA 0.166 4.312 4.170 -0.040 0.000 0.291 54 I C -0.184 175.663 176.117 -0.449 0.000 1.010 54 I CA -0.416 60.636 61.300 -0.413 0.000 1.308 54 I CB 0.887 38.562 38.000 -0.543 0.000 1.400 54 I HN 0.638 nan 8.210 nan 0.000 0.488 55 H N 6.665 125.472 119.070 -0.440 0.000 2.519 55 H HA 0.433 4.979 4.556 -0.017 0.000 0.316 55 H C -1.149 173.964 175.328 -0.358 0.000 1.065 55 H CA -0.384 55.487 56.048 -0.294 0.000 1.264 55 H CB 0.668 30.353 29.762 -0.129 0.000 1.413 55 H HN 0.256 nan 8.280 nan 0.000 0.465 56 F N 3.476 123.200 119.950 -0.377 0.000 2.444 56 F HA 0.174 4.688 4.527 -0.021 0.000 0.360 56 F C 0.698 176.337 175.800 -0.268 0.000 1.106 56 F CA -0.570 57.285 58.000 -0.240 0.000 1.170 56 F CB 0.097 38.937 39.000 -0.267 0.000 1.113 56 F HN 0.598 nan 8.300 nan 0.000 0.521 57 N N 2.083 120.820 118.700 0.063 0.000 2.411 57 N HA 0.327 5.043 4.740 -0.040 0.000 0.261 57 N C 1.045 176.600 175.510 0.075 0.000 1.248 57 N CA 1.228 54.325 53.050 0.078 0.000 0.885 57 N CB 0.596 39.142 38.487 0.098 0.000 1.062 57 N HN 0.898 nan 8.380 nan 0.000 0.471 58 G N 1.117 109.931 108.800 0.024 0.000 2.490 58 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.214 58 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.214 58 G C -0.390 174.412 174.900 -0.163 0.000 1.151 58 G CA -0.518 44.516 45.100 -0.110 0.000 0.684 58 G HN 0.540 nan 8.290 nan 0.000 0.518 59 W N 2.720 123.943 121.300 -0.128 0.000 2.158 59 W HA 0.554 5.186 4.660 -0.047 0.000 0.339 59 W C 0.886 177.411 176.519 0.011 0.000 1.294 59 W CA -0.066 57.173 57.345 -0.177 0.000 1.231 59 W CB 0.321 29.569 29.460 -0.352 0.000 1.143 59 W HN 0.305 nan 8.180 nan 0.000 0.571 60 N N 2.738 121.679 118.700 0.403 0.000 2.395 60 N HA -0.112 4.604 4.740 -0.040 0.000 0.246 60 N C 1.335 177.155 175.510 0.517 0.000 1.246 60 N CA 0.113 53.429 53.050 0.443 0.000 0.879 60 N CB 0.644 39.407 38.487 0.459 0.000 1.098 60 N HN 0.601 nan 8.380 nan 0.000 0.444 61 R N 0.818 121.556 120.500 0.397 0.000 2.341 61 R HA -0.075 4.241 4.340 -0.040 0.000 0.213 61 R C 1.433 177.867 176.300 0.224 0.000 1.082 61 R CA 1.509 57.817 56.100 0.346 0.000 1.017 61 R CB -0.376 30.045 30.300 0.202 0.000 0.860 61 R HN 0.532 nan 8.270 nan 0.000 0.473 62 S N -1.050 114.761 115.700 0.185 0.000 2.607 62 S HA -0.028 4.418 4.470 -0.040 0.000 0.224 62 S C 0.694 175.177 174.600 -0.195 0.000 0.969 62 S CA -0.172 58.006 58.200 -0.037 0.000 0.927 62 S CB -0.326 62.795 63.200 -0.132 0.000 0.772 62 S HN 0.648 nan 8.310 nan 0.000 0.533 63 W N 1.382 122.727 121.300 0.074 0.000 3.103 63 W HA 0.433 5.064 4.660 -0.048 0.000 0.325 63 W C -0.294 176.296 176.519 0.119 0.000 1.170 63 W CA -0.905 56.453 57.345 0.022 0.000 1.712 63 W CB -0.131 29.281 29.460 -0.080 0.000 1.068 63 W HN 0.097 nan 8.180 nan 0.000 0.592 64 D N 2.165 122.739 120.400 0.289 0.000 2.548 64 D HA 0.089 4.705 4.640 -0.040 0.000 0.231 64 D C 0.692 177.027 176.300 0.058 0.000 1.142 64 D CA 0.799 54.881 54.000 0.137 0.000 0.866 64 D CB 0.396 41.228 40.800 0.053 0.000 1.190 64 D HN 0.190 nan 8.370 nan 0.000 0.469 65 R N 0.468 120.949 120.500 -0.033 0.000 2.692 65 R HA 0.468 4.784 4.340 -0.040 0.000 0.269 65 R C -1.525 174.690 176.300 -0.142 0.000 1.030 65 R CA -1.100 54.988 56.100 -0.021 0.000 0.882 65 R CB 0.567 30.969 30.300 0.171 0.000 1.250 65 R HN 0.268 nan 8.270 nan 0.000 0.465 66 W N 1.177 122.514 121.300 0.061 0.000 2.287 66 W HA 0.634 5.282 4.660 -0.019 0.000 0.313 66 W C 0.041 176.583 176.519 0.039 0.000 1.267 66 W CA -0.002 57.367 57.345 0.041 0.000 1.201 66 W CB 1.762 31.232 29.460 0.018 0.000 1.196 66 W HN 0.763 nan 8.180 nan 0.000 0.536 67 A N 2.172 125.146 122.820 0.256 0.000 2.454 67 A HA 0.914 5.211 4.320 -0.040 0.000 0.302 67 A C -0.716 176.922 177.584 0.089 0.000 1.079 67 A CA -0.886 51.206 52.037 0.092 0.000 0.731 67 A CB 0.935 20.012 19.000 0.129 0.000 1.299 67 A HN 0.740 nan 8.150 nan 0.000 0.413 68 A N -0.066 122.615 122.820 -0.231 0.000 2.287 68 A HA 0.489 4.786 4.320 -0.040 0.000 0.273 68 A C 0.967 178.675 177.584 0.206 0.000 1.091 68 A CA 0.376 52.400 52.037 -0.023 0.000 0.817 68 A CB 0.109 19.024 19.000 -0.141 0.000 1.069 68 A HN 1.024 nan 8.150 nan 0.000 0.492 69 E N 0.189 120.612 120.200 0.372 0.000 2.070 69 E HA -0.251 4.075 4.350 -0.040 0.000 0.197 69 E C 0.931 177.752 176.600 0.368 0.000 1.004 69 E CA 1.830 58.511 56.400 0.469 0.000 0.805 69 E CB -0.070 29.904 29.700 0.457 0.000 0.744 69 E HN 0.816 nan 8.360 nan 0.000 0.451 70 D N -0.861 119.739 120.400 0.332 0.000 2.378 70 D HA -0.162 4.454 4.640 -0.040 0.000 0.222 70 D C 1.099 177.639 176.300 0.399 0.000 0.980 70 D CA 0.787 54.983 54.000 0.326 0.000 0.907 70 D CB -0.621 40.319 40.800 0.233 0.000 0.899 70 D HN 0.502 nan 8.370 nan 0.000 0.527 71 H N -0.241 118.958 119.070 0.215 0.000 2.547 71 H HA 0.146 4.679 4.556 -0.039 0.000 0.272 71 H C 0.196 175.671 175.328 0.244 0.000 0.989 71 H CA -0.071 56.144 56.048 0.277 0.000 1.214 71 H CB 0.968 30.860 29.762 0.216 0.000 1.389 71 H HN -0.012 nan 8.280 nan 0.000 0.577 72 V N 2.202 122.222 119.914 0.177 0.000 2.628 72 V HA 0.294 4.390 4.120 -0.040 0.000 0.306 72 V C -0.113 175.899 176.094 -0.137 0.000 1.045 72 V CA -0.585 61.592 62.300 -0.204 0.000 0.905 72 V CB 2.521 33.885 31.823 -0.765 0.000 0.997 72 V HN 0.115 nan 8.190 nan 0.000 0.436 73 L N 3.374 124.487 121.223 -0.183 0.000 2.309 73 L HA 0.684 5.000 4.340 -0.040 0.000 0.261 73 L C 0.064 176.929 176.870 -0.008 0.000 1.021 73 L CA -1.070 53.782 54.840 0.021 0.000 0.823 73 L CB 1.826 43.881 42.059 -0.006 0.000 1.366 73 L HN 0.456 nan 8.230 nan 0.000 0.423 74 R N 0.515 121.123 120.500 0.180 0.000 2.539 74 R HA 0.104 4.420 4.340 -0.040 0.000 0.275 74 R C -0.864 175.462 176.300 0.044 0.000 1.077 74 R CA -0.558 55.634 56.100 0.153 0.000 1.097 74 R CB 0.651 31.060 30.300 0.182 0.000 1.018 74 R HN 0.469 nan 8.270 nan 0.000 0.483 75 D N 2.021 122.438 120.400 0.027 0.000 2.483 75 D HA 0.064 4.680 4.640 -0.040 0.000 0.220 75 D C -0.435 175.873 176.300 0.014 0.000 1.173 75 D CA 0.026 54.027 54.000 0.002 0.000 0.964 75 D CB 0.273 41.071 40.800 -0.004 0.000 1.046 75 D HN 0.498 nan 8.370 nan 0.000 0.517 76 T N -0.456 114.105 114.554 0.011 0.000 2.888 76 T HA 0.316 4.642 4.350 -0.040 0.000 0.288 76 T C 0.977 175.680 174.700 0.005 0.000 1.063 76 T CA -0.793 61.316 62.100 0.015 0.000 1.010 76 T CB 1.450 70.334 68.868 0.026 0.000 1.214 76 T HN -0.121 nan 8.240 nan 0.000 0.533 77 D N 0.250 120.654 120.400 0.006 0.000 2.092 77 D HA -0.127 4.489 4.640 -0.040 0.000 0.193 77 D C 1.776 178.076 176.300 0.001 0.000 0.994 77 D CA 1.663 55.664 54.000 0.002 0.000 0.828 77 D CB -0.165 40.637 40.800 0.004 0.000 0.963 77 D HN 0.858 nan 8.370 nan 0.000 0.450 78 E N 0.426 120.630 120.200 0.007 0.000 2.058 78 E HA -0.199 4.128 4.350 -0.040 0.000 0.194 78 E C 1.541 178.144 176.600 0.004 0.000 0.997 78 E CA 1.114 57.519 56.400 0.009 0.000 0.801 78 E CB 0.098 29.808 29.700 0.017 0.000 0.746 78 E HN 0.122 nan 8.360 nan 0.000 0.450 79 N N 0.313 119.013 118.700 0.001 0.000 2.396 79 N HA -0.077 4.640 4.740 -0.040 0.000 0.180 79 N C 1.613 177.098 175.510 -0.041 0.000 1.028 79 N CA 0.523 53.562 53.050 -0.018 0.000 0.893 79 N CB -0.145 38.329 38.487 -0.021 0.000 0.967 79 N HN 0.147 nan 8.380 nan 0.000 0.440 80 R N 0.940 121.422 120.500 -0.030 0.000 2.153 80 R HA 0.126 4.442 4.340 -0.040 0.000 0.218 80 R C 1.948 178.229 176.300 -0.031 0.000 1.072 80 R CA 0.407 56.486 56.100 -0.035 0.000 0.990 80 R CB -0.072 30.213 30.300 -0.025 0.000 0.889 80 R HN 0.335 nan 8.270 nan 0.000 0.452 81 R N 0.325 120.814 120.500 -0.020 0.000 2.092 81 R HA -0.076 4.240 4.340 -0.040 0.000 0.231 81 R C 2.233 178.523 176.300 -0.016 0.000 1.119 81 R CA 0.789 56.880 56.100 -0.014 0.000 0.970 81 R CB -0.421 29.876 30.300 -0.005 0.000 0.864 81 R HN 0.032 nan 8.270 nan 0.000 0.440 82 L N 1.517 122.730 121.223 -0.016 0.000 2.017 82 L HA -0.206 4.110 4.340 -0.040 0.000 0.208 82 L C 2.480 179.328 176.870 -0.037 0.000 1.073 82 L CA 1.809 56.642 54.840 -0.012 0.000 0.745 82 L CB -0.611 41.448 42.059 -0.001 0.000 0.894 82 L HN 0.164 nan 8.230 nan 0.000 0.432 83 Q N -1.039 118.718 119.800 -0.071 0.000 2.096 83 Q HA -0.244 4.073 4.340 -0.040 0.000 0.204 83 Q C 2.329 178.284 176.000 -0.075 0.000 0.982 83 Q CA 1.531 57.274 55.803 -0.099 0.000 0.850 83 Q CB -0.078 28.592 28.738 -0.113 0.000 0.901 83 Q HN 0.401 nan 8.270 nan 0.000 0.422 84 R N 0.388 120.856 120.500 -0.052 0.000 2.075 84 R HA -0.065 4.252 4.340 -0.040 0.000 0.232 84 R C 2.104 178.385 176.300 -0.031 0.000 1.126 84 R CA 1.285 57.360 56.100 -0.041 0.000 0.963 84 R CB -0.120 30.162 30.300 -0.031 0.000 0.858 84 R HN 0.197 nan 8.270 nan 0.000 0.435 85 K N 0.272 120.659 120.400 -0.022 0.000 2.211 85 K HA -0.019 4.277 4.320 -0.040 0.000 0.203 85 K C 2.050 178.645 176.600 -0.007 0.000 1.050 85 K CA 0.812 57.093 56.287 -0.010 0.000 0.945 85 K CB 0.045 32.545 32.500 0.000 0.000 0.732 85 K HN 0.100 nan 8.250 nan 0.000 0.451 86 L N -0.650 120.566 121.223 -0.011 0.000 2.162 86 L HA 0.018 4.334 4.340 -0.040 0.000 0.205 86 L C 2.376 179.231 176.870 -0.025 0.000 1.086 86 L CA 0.656 55.494 54.840 -0.003 0.000 0.778 86 L CB -0.332 41.736 42.059 0.015 0.000 0.928 86 L HN 0.135 nan 8.230 nan 0.000 0.446 87 A N 0.374 123.165 122.820 -0.049 0.000 1.898 87 A HA -0.184 4.112 4.320 -0.040 0.000 0.216 87 A C 2.349 179.911 177.584 -0.037 0.000 1.181 87 A CA 1.302 53.303 52.037 -0.059 0.000 0.620 87 A CB -0.376 18.576 19.000 -0.079 0.000 0.819 87 A HN 0.254 nan 8.150 nan 0.000 0.442 88 R N -0.357 120.126 120.500 -0.028 0.000 2.082 88 R HA -0.113 4.204 4.340 -0.040 0.000 0.234 88 R C 2.280 178.572 176.300 -0.014 0.000 1.136 88 R CA 1.818 57.906 56.100 -0.020 0.000 0.935 88 R CB -0.298 29.993 30.300 -0.015 0.000 0.842 88 R HN 0.428 nan 8.270 nan 0.000 0.430 89 K N -0.080 120.314 120.400 -0.011 0.000 2.360 89 K HA -0.063 4.233 4.320 -0.040 0.000 0.201 89 K C 1.669 178.266 176.600 -0.005 0.000 1.046 89 K CA 1.056 57.339 56.287 -0.005 0.000 0.945 89 K CB 0.086 32.586 32.500 -0.000 0.000 0.750 89 K HN 0.212 nan 8.250 nan 0.000 0.464 90 A N 0.006 122.820 122.820 -0.010 0.000 2.072 90 A HA 0.005 4.301 4.320 -0.040 0.000 0.216 90 A C 1.791 179.370 177.584 -0.008 0.000 1.156 90 A CA 0.593 52.625 52.037 -0.009 0.000 0.701 90 A CB 0.315 19.305 19.000 -0.016 0.000 0.816 90 A HN 0.111 nan 8.150 nan 0.000 0.458 91 V N -0.941 118.967 119.914 -0.011 0.000 3.431 91 V HA 0.264 4.360 4.120 -0.040 0.000 0.253 91 V C 1.547 177.637 176.094 -0.006 0.000 1.184 91 V CA 0.476 62.771 62.300 -0.009 0.000 1.104 91 V CB -0.626 31.189 31.823 -0.012 0.000 0.799 91 V HN 0.534 nan 8.190 nan 0.000 0.462 92 A N 0.000 122.816 122.820 -0.006 0.000 2.254 92 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 92 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 92 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486