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 3bb5_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXLYHLVXLE PEGEGAXDRI XEAXAILDGL APELPGLTEF RHGPNRDFEQ DATA SEQUENCE KSERYPYGFL CTFTDKAALD AYAVHPTHQR AGGXLVASCR NGADGILVVD DATA SEQUENCE LEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.911 174.900 0.018 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 Y N 1.744 122.109 120.300 0.109 0.000 2.491 3 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 3 Y C 0.165 176.139 175.900 0.123 0.000 0.969 3 Y CA -1.011 57.137 58.100 0.080 0.000 1.241 3 Y CB 0.615 39.088 38.460 0.022 0.000 1.105 3 Y HN 0.419 nan 8.280 nan 0.000 0.503 4 H N 3.979 123.156 119.070 0.179 0.000 2.846 4 H HA 0.467 5.023 4.556 0.000 0.000 0.278 4 H C -1.364 173.964 175.328 -0.001 0.000 1.117 4 H CA -0.099 56.026 56.048 0.128 0.000 1.406 4 H CB 0.251 30.177 29.762 0.273 0.000 1.445 4 H HN 0.651 nan 8.280 nan 0.000 0.469 5 L N 6.465 127.503 121.223 -0.309 0.000 2.333 5 L HA 0.494 4.834 4.340 0.000 0.000 0.280 5 L C -0.930 175.621 176.870 -0.532 0.000 1.004 5 L CA -0.592 54.036 54.840 -0.354 0.000 0.820 5 L CB 1.223 43.165 42.059 -0.195 0.000 1.247 5 L HN 0.462 nan 8.230 nan 0.000 0.416 9 E N 3.330 123.687 120.200 0.262 0.000 2.561 9 E HA 0.347 4.697 4.350 0.000 0.000 0.225 9 E C -2.445 174.201 176.600 0.076 0.000 1.035 9 E CA -1.806 54.666 56.400 0.119 0.000 0.904 9 E CB 0.932 30.661 29.700 0.048 0.000 1.291 9 E HN 0.206 nan 8.360 nan 0.000 0.444 10 P HA -0.054 nan 4.420 nan 0.000 0.265 10 P C -0.832 176.482 177.300 0.023 0.000 1.187 10 P CA 0.438 63.566 63.100 0.046 0.000 0.766 10 P CB 0.549 32.270 31.700 0.035 0.000 0.820 11 E N 1.929 122.140 120.200 0.017 0.000 2.263 11 E HA 0.532 4.882 4.350 0.000 0.000 0.268 11 E C -0.745 175.858 176.600 0.004 0.000 0.884 11 E CA -0.635 55.770 56.400 0.008 0.000 0.766 11 E CB 1.391 31.096 29.700 0.009 0.000 1.196 11 E HN 0.692 nan 8.360 nan 0.000 0.416 12 G N 1.666 110.466 108.800 0.000 0.000 2.539 12 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 12 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 12 G C 0.408 175.305 174.900 -0.005 0.000 1.258 12 G CA 0.086 45.184 45.100 -0.002 0.000 0.846 12 G HN 0.606 nan 8.290 nan 0.000 0.647 13 E N -0.408 119.788 120.200 -0.006 0.000 2.086 13 E HA 0.023 4.374 4.350 0.000 0.000 0.200 13 E C 2.557 179.151 176.600 -0.010 0.000 1.012 13 E CA 2.486 58.882 56.400 -0.007 0.000 0.812 13 E CB -0.529 29.168 29.700 -0.006 0.000 0.743 13 E HN 2.249 nan 8.360 nan 0.000 0.453 14 G N -0.766 108.027 108.800 -0.012 0.000 3.434 14 G HA2 0.502 4.462 3.960 0.000 0.000 0.258 14 G HA3 0.502 4.462 3.960 0.000 0.000 0.258 14 G C 0.768 175.654 174.900 -0.023 0.000 1.128 14 G CA 0.670 45.760 45.100 -0.017 0.000 0.792 14 G HN 0.775 nan 8.290 nan 0.000 0.539 18 R N 1.162 121.630 120.500 -0.053 0.000 2.081 18 R HA 0.099 4.439 4.340 0.000 0.000 0.235 18 R C 1.452 177.714 176.300 -0.063 0.000 1.131 18 R CA 0.497 56.568 56.100 -0.048 0.000 0.960 18 R CB -0.371 29.909 30.300 -0.033 0.000 0.856 18 R HN 0.321 nan 8.270 nan 0.000 0.436 25 I N 1.310 121.834 120.570 -0.076 0.000 2.208 25 I HA -0.254 3.916 4.170 0.000 0.000 0.245 25 I C 2.234 178.265 176.117 -0.143 0.000 1.097 25 I CA 1.648 62.892 61.300 -0.092 0.000 1.363 25 I CB -0.169 37.776 38.000 -0.093 0.000 1.051 25 I HN 0.377 nan 8.210 nan 0.000 0.413 26 L N -0.241 120.845 121.223 -0.228 0.000 2.156 26 L HA -0.162 4.178 4.340 0.000 0.000 0.208 26 L C 2.029 178.641 176.870 -0.430 0.000 1.095 26 L CA 0.896 55.474 54.840 -0.436 0.000 0.770 26 L CB -0.677 40.905 42.059 -0.795 0.000 0.914 26 L HN 0.263 nan 8.230 nan 0.000 0.439 27 D N 0.466 120.792 120.400 -0.123 0.000 2.117 27 D HA -0.123 4.517 4.640 0.000 0.000 0.198 27 D C 2.116 178.419 176.300 0.006 0.000 0.982 27 D CA 1.571 55.616 54.000 0.074 0.000 0.828 27 D CB -0.054 40.847 40.800 0.168 0.000 0.967 27 D HN 0.339 nan 8.370 nan 0.000 0.464 28 G N 0.938 109.722 108.800 -0.027 0.000 2.408 28 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 28 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 28 G C 1.632 176.497 174.900 -0.057 0.000 1.150 28 G CA 0.357 45.439 45.100 -0.029 0.000 0.776 28 G HN 0.210 nan 8.290 nan 0.000 0.542 29 L N 1.380 122.538 121.223 -0.109 0.000 2.027 29 L HA 0.211 4.551 4.340 0.000 0.000 0.206 29 L C 3.113 179.913 176.870 -0.117 0.000 1.074 29 L CA 2.048 56.797 54.840 -0.153 0.000 0.745 29 L CB -0.861 41.073 42.059 -0.209 0.000 0.898 29 L HN 0.235 nan 8.230 nan 0.000 0.433 30 A N 0.261 123.014 122.820 -0.111 0.000 1.884 30 A HA -0.195 4.125 4.320 0.000 0.000 0.219 30 A C 0.145 177.717 177.584 -0.020 0.000 1.197 30 A CA 2.294 54.293 52.037 -0.064 0.000 0.637 30 A CB -2.284 16.686 19.000 -0.049 0.000 0.827 30 A HN 0.457 nan 8.150 nan 0.000 0.450 31 P HA -0.168 nan 4.420 nan 0.000 0.218 31 P C 0.836 178.138 177.300 0.003 0.000 1.146 31 P CA 1.574 64.677 63.100 0.004 0.000 0.820 31 P CB -0.145 31.560 31.700 0.008 0.000 0.778 32 E N -1.313 118.881 120.200 -0.011 0.000 2.442 32 E HA 0.068 4.418 4.350 0.000 0.000 0.195 32 E C 0.288 176.897 176.600 0.016 0.000 1.030 32 E CA 0.098 56.498 56.400 0.000 0.000 0.869 32 E CB -0.037 29.653 29.700 -0.017 0.000 0.857 32 E HN 0.296 nan 8.360 nan 0.000 0.505 33 L N 2.693 123.927 121.223 0.017 0.000 2.283 33 L HA 0.225 4.565 4.340 0.000 0.000 0.281 33 L C -1.666 175.240 176.870 0.059 0.000 1.033 33 L CA -1.676 53.199 54.840 0.059 0.000 0.848 33 L CB 1.183 43.302 42.059 0.099 0.000 1.226 33 L HN -0.134 nan 8.230 nan 0.000 0.429 34 P HA -0.104 nan 4.420 nan 0.000 0.219 34 P C 1.388 178.724 177.300 0.060 0.000 1.150 34 P CA 0.922 64.051 63.100 0.048 0.000 0.814 34 P CB 0.346 32.073 31.700 0.044 0.000 0.787 35 G N -0.178 108.678 108.800 0.093 0.000 2.598 35 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 35 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 35 G C 0.588 175.589 174.900 0.170 0.000 1.131 35 G CA -0.167 45.013 45.100 0.133 0.000 0.785 35 G HN 0.288 nan 8.290 nan 0.000 0.539 36 L N 1.424 122.708 121.223 0.102 0.000 2.270 36 L HA 0.324 4.664 4.340 0.000 0.000 0.286 36 L C 1.222 178.025 176.870 -0.112 0.000 1.059 36 L CA -0.344 54.428 54.840 -0.114 0.000 0.839 36 L CB 1.149 43.141 42.059 -0.112 0.000 1.221 36 L HN -0.016 nan 8.230 nan 0.000 0.431 37 T N 2.931 117.402 114.554 -0.138 0.000 3.035 37 T HA 0.088 4.438 4.350 0.000 0.000 0.259 37 T C 0.297 174.949 174.700 -0.079 0.000 1.078 37 T CA 0.691 62.749 62.100 -0.071 0.000 1.132 37 T CB 0.065 68.909 68.868 -0.040 0.000 0.900 37 T HN 0.544 nan 8.240 nan 0.000 0.480 38 E N -0.246 119.875 120.200 -0.132 0.000 2.354 38 E HA 0.398 4.748 4.350 0.000 0.000 0.283 38 E C -2.186 174.391 176.600 -0.038 0.000 0.938 38 E CA -0.624 55.724 56.400 -0.085 0.000 0.777 38 E CB 1.917 31.540 29.700 -0.128 0.000 1.222 38 E HN 0.079 nan 8.360 nan 0.000 0.423 39 F N 4.667 124.544 119.950 -0.122 0.000 2.539 39 F HA 0.577 5.104 4.527 0.000 0.000 0.328 39 F C -1.437 174.365 175.800 0.004 0.000 1.148 39 F CA -0.563 57.402 58.000 -0.059 0.000 0.940 39 F CB 0.852 39.833 39.000 -0.030 0.000 1.194 39 F HN 0.294 nan 8.300 nan 0.000 0.438 40 R N 4.567 124.726 120.500 -0.568 0.000 2.621 40 R HA 0.368 4.708 4.340 0.000 0.000 0.284 40 R C -1.486 174.560 176.300 -0.424 0.000 0.998 40 R CA -0.859 54.916 56.100 -0.542 0.000 0.895 40 R CB 1.969 32.090 30.300 -0.299 0.000 1.195 40 R HN 0.993 nan 8.270 nan 0.000 0.450 41 H N -1.654 117.143 119.070 -0.455 0.000 2.895 41 H HA 0.878 5.434 4.556 0.000 0.000 0.373 41 H C -0.249 174.932 175.328 -0.246 0.000 1.174 41 H CA -0.896 55.014 56.048 -0.230 0.000 1.144 41 H CB 2.436 32.148 29.762 -0.082 0.000 1.793 41 H HN 0.849 nan 8.280 nan 0.000 0.551 42 G N 0.359 108.893 108.800 -0.443 0.000 2.356 42 G HA2 0.360 4.320 3.960 0.000 0.000 0.294 42 G HA3 0.360 4.320 3.960 0.000 0.000 0.294 42 G C -3.347 171.022 174.900 -0.885 0.000 1.423 42 G CA -1.326 43.452 45.100 -0.537 0.000 0.806 42 G HN 0.612 nan 8.290 nan 0.000 0.527 43 P HA 0.198 nan 4.420 nan 0.000 0.275 43 P C -0.667 176.517 177.300 -0.194 0.000 1.227 43 P CA -0.403 62.580 63.100 -0.195 0.000 0.781 43 P CB 0.973 32.705 31.700 0.054 0.000 0.906 44 N N 2.852 121.472 118.700 -0.133 0.000 2.415 44 N HA 0.025 4.765 4.740 0.000 0.000 0.250 44 N C 0.970 176.373 175.510 -0.178 0.000 1.127 44 N CA -0.123 52.845 53.050 -0.138 0.000 0.945 44 N CB 0.103 38.553 38.487 -0.061 0.000 1.196 44 N HN 0.080 nan 8.380 nan 0.000 0.499 45 R N 1.639 121.951 120.500 -0.313 0.000 2.235 45 R HA -0.041 4.299 4.340 0.000 0.000 0.213 45 R C -0.240 175.671 176.300 -0.648 0.000 1.059 45 R CA 0.166 55.960 56.100 -0.511 0.000 0.997 45 R CB -0.917 28.907 30.300 -0.795 0.000 0.884 45 R HN 0.683 nan 8.270 nan 0.000 0.462 46 D N 0.295 120.399 120.400 -0.495 0.000 2.890 46 D HA -0.205 4.435 4.640 0.000 0.000 0.226 46 D C 0.037 176.196 176.300 -0.235 0.000 1.207 46 D CA 0.189 54.025 54.000 -0.272 0.000 0.764 46 D CB -1.095 39.627 40.800 -0.130 0.000 0.948 46 D HN 0.070 nan 8.370 nan 0.000 0.404 47 F N 0.502 120.454 119.950 0.003 0.000 2.333 47 F HA -0.033 4.494 4.527 0.000 0.000 0.300 47 F C 2.212 178.015 175.800 0.003 0.000 1.083 47 F CA 1.163 59.164 58.000 0.002 0.000 1.395 47 F CB -0.099 38.900 39.000 -0.002 0.000 1.056 47 F HN 0.308 nan 8.300 nan 0.000 0.529 48 E N -0.272 120.015 120.200 0.144 0.000 2.481 48 E HA 0.014 4.364 4.350 0.000 0.000 0.198 48 E C 0.166 176.795 176.600 0.048 0.000 1.027 48 E CA 0.049 56.502 56.400 0.089 0.000 0.900 48 E CB 0.024 29.770 29.700 0.076 0.000 0.993 48 E HN 0.256 nan 8.360 nan 0.000 0.482 49 Q N 0.108 119.924 119.800 0.027 0.000 2.468 49 Q HA -0.228 4.112 4.340 0.000 0.000 0.289 49 Q C -0.067 175.941 176.000 0.013 0.000 1.299 49 Q CA 0.914 56.723 55.803 0.010 0.000 0.838 49 Q CB -2.097 26.649 28.738 0.013 0.000 1.195 49 Q HN 0.382 nan 8.270 nan 0.000 0.456 50 K N 0.156 120.567 120.400 0.018 0.000 2.440 50 K HA 0.165 4.485 4.320 0.000 0.000 0.206 50 K C 0.580 177.203 176.600 0.038 0.000 1.025 50 K CA 0.702 57.004 56.287 0.026 0.000 1.135 50 K CB 0.739 33.257 32.500 0.030 0.000 0.856 50 K HN 0.361 nan 8.250 nan 0.000 0.502 51 S N -0.864 114.857 115.700 0.034 0.000 2.779 51 S HA 0.135 4.606 4.470 0.000 0.000 0.235 51 S C 0.378 174.996 174.600 0.030 0.000 0.764 51 S CA -0.568 57.680 58.200 0.079 0.000 1.050 51 S CB 0.098 63.372 63.200 0.124 0.000 1.485 51 S HN 0.006 nan 8.310 nan 0.000 0.485 52 E N 2.093 122.279 120.200 -0.024 0.000 2.338 52 E HA -0.064 4.286 4.350 0.000 0.000 0.197 52 E C 1.823 178.364 176.600 -0.098 0.000 1.007 52 E CA 0.413 56.785 56.400 -0.047 0.000 0.849 52 E CB -0.156 29.519 29.700 -0.041 0.000 0.774 52 E HN 0.680 nan 8.360 nan 0.000 0.506 53 R N 0.041 120.417 120.500 -0.206 0.000 2.152 53 R HA -0.129 4.211 4.340 0.000 0.000 0.232 53 R C 0.087 176.085 176.300 -0.504 0.000 1.117 53 R CA 0.893 56.741 56.100 -0.421 0.000 0.981 53 R CB 0.121 30.011 30.300 -0.684 0.000 0.870 53 R HN 0.058 nan 8.270 nan 0.000 0.451 54 Y N 0.357 120.659 120.300 0.004 0.000 2.944 54 Y HA 0.309 4.859 4.550 0.000 0.000 0.335 54 Y C -1.755 174.156 175.900 0.019 0.000 1.075 54 Y CA -2.997 55.112 58.100 0.015 0.000 1.240 54 Y CB 1.505 39.963 38.460 -0.004 0.000 1.167 54 Y HN 0.085 nan 8.280 nan 0.000 0.555 55 P HA -0.097 nan 4.420 nan 0.000 0.237 55 P C -0.508 176.912 177.300 0.200 0.000 1.178 55 P CA 1.139 64.314 63.100 0.125 0.000 0.766 55 P CB 0.446 32.210 31.700 0.106 0.000 0.876 56 Y N -0.715 119.641 120.300 0.094 0.000 2.571 56 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 56 Y C -0.145 175.821 175.900 0.110 0.000 1.076 56 Y CA -0.267 57.892 58.100 0.099 0.000 1.029 56 Y CB 2.024 40.553 38.460 0.114 0.000 1.308 56 Y HN -0.051 nan 8.280 nan 0.000 0.461 57 G N 1.911 110.639 108.800 -0.119 0.000 2.550 57 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 57 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 57 G C -2.177 172.770 174.900 0.079 0.000 1.402 57 G CA -0.509 44.595 45.100 0.007 0.000 0.784 57 G HN 0.845 nan 8.290 nan 0.000 0.482 58 F N -1.814 118.136 119.950 0.001 0.000 2.662 58 F HA 0.870 5.397 4.527 0.000 0.000 0.312 58 F C -1.804 173.995 175.800 -0.001 0.000 1.113 58 F CA -1.547 56.464 58.000 0.018 0.000 0.951 58 F CB 1.981 41.110 39.000 0.215 0.000 1.344 58 F HN 0.570 nan 8.300 nan 0.000 0.462 59 L N 2.248 123.568 121.223 0.163 0.000 2.356 59 L HA 0.746 5.086 4.340 0.000 0.000 0.277 59 L C -1.458 175.497 176.870 0.142 0.000 0.996 59 L CA -0.391 54.460 54.840 0.018 0.000 0.822 59 L CB 1.472 43.444 42.059 -0.145 0.000 1.256 59 L HN 0.968 nan 8.230 nan 0.000 0.413 60 C N 2.713 122.071 119.300 0.096 0.000 2.298 60 C HA 0.652 5.112 4.460 0.000 0.000 0.323 60 C C 0.270 174.995 174.990 -0.443 0.000 1.284 60 C CA -0.560 58.344 59.018 -0.190 0.000 1.577 60 C CB 0.925 28.438 27.740 -0.378 0.000 2.249 60 C HN 0.833 nan 8.230 nan 0.000 0.497 61 T N 3.971 118.212 114.554 -0.523 0.000 2.744 61 T HA 0.530 4.880 4.350 0.000 0.000 0.291 61 T C -0.646 173.756 174.700 -0.496 0.000 0.957 61 T CA 0.157 62.028 62.100 -0.382 0.000 1.002 61 T CB 0.125 68.809 68.868 -0.306 0.000 0.919 61 T HN 0.385 nan 8.240 nan 0.000 0.468 62 F N 1.121 121.098 119.950 0.044 0.000 2.495 62 F HA 0.349 4.876 4.527 0.000 0.000 0.327 62 F C 1.805 177.630 175.800 0.041 0.000 1.103 62 F CA -1.017 56.985 58.000 0.005 0.000 0.949 62 F CB 1.529 40.504 39.000 -0.042 0.000 1.142 62 F HN 0.469 nan 8.300 nan 0.000 0.457 63 T N 0.675 115.360 114.554 0.219 0.000 2.684 63 T HA -0.124 4.226 4.350 0.000 0.000 0.267 63 T C -0.116 174.655 174.700 0.119 0.000 1.036 63 T CA 2.033 64.215 62.100 0.137 0.000 1.148 63 T CB -0.405 68.524 68.868 0.102 0.000 0.863 63 T HN 0.760 nan 8.240 nan 0.000 0.436 64 D N -1.604 118.866 120.400 0.118 0.000 2.677 64 D HA 0.396 5.036 4.640 0.000 0.000 0.298 64 D C 0.425 176.730 176.300 0.008 0.000 1.250 64 D CA -0.870 53.165 54.000 0.059 0.000 0.888 64 D CB 0.550 41.370 40.800 0.033 0.000 1.397 64 D HN -0.287 nan 8.370 nan 0.000 0.461 65 K N 0.267 120.654 120.400 -0.021 0.000 2.074 65 K HA -0.042 4.278 4.320 0.000 0.000 0.209 65 K C 1.809 178.347 176.600 -0.104 0.000 1.048 65 K CA 2.227 58.472 56.287 -0.071 0.000 0.926 65 K CB -0.959 31.517 32.500 -0.040 0.000 0.713 65 K HN 0.491 nan 8.250 nan 0.000 0.444 66 A N 0.359 123.143 122.820 -0.059 0.000 1.902 66 A HA -0.074 4.247 4.320 0.000 0.000 0.217 66 A C 2.387 179.929 177.584 -0.071 0.000 1.181 66 A CA 2.228 54.234 52.037 -0.051 0.000 0.623 66 A CB -1.104 17.885 19.000 -0.017 0.000 0.818 66 A HN 0.423 nan 8.150 nan 0.000 0.443 67 A N -0.461 122.325 122.820 -0.057 0.000 1.877 67 A HA -0.045 4.275 4.320 0.000 0.000 0.216 67 A C 2.133 179.517 177.584 -0.333 0.000 1.186 67 A CA 1.775 53.790 52.037 -0.036 0.000 0.620 67 A CB -0.721 18.362 19.000 0.137 0.000 0.822 67 A HN 0.748 nan 8.150 nan 0.000 0.443 68 L N 0.344 121.153 121.223 -0.690 0.000 2.013 68 L HA -0.218 4.122 4.340 0.000 0.000 0.212 68 L C 1.623 178.161 176.870 -0.553 0.000 1.073 68 L CA 2.701 56.806 54.840 -1.224 0.000 0.753 68 L CB -0.821 40.732 42.059 -0.842 0.000 0.890 68 L HN 0.369 nan 8.230 nan 0.000 0.432 69 D N -0.202 120.021 120.400 -0.294 0.000 2.144 69 D HA -0.135 4.505 4.640 0.000 0.000 0.199 69 D C 2.203 178.445 176.300 -0.096 0.000 0.984 69 D CA 1.513 55.420 54.000 -0.154 0.000 0.834 69 D CB -0.245 40.497 40.800 -0.097 0.000 0.955 69 D HN 0.520 nan 8.370 nan 0.000 0.465 70 A N 0.079 122.857 122.820 -0.070 0.000 1.933 70 A HA -0.204 4.116 4.320 0.000 0.000 0.218 70 A C 2.160 179.782 177.584 0.064 0.000 1.175 70 A CA 1.264 53.307 52.037 0.011 0.000 0.628 70 A CB -0.919 18.105 19.000 0.040 0.000 0.814 70 A HN 0.398 nan 8.150 nan 0.000 0.444 71 Y N 0.428 120.641 120.300 -0.145 0.000 2.220 71 Y HA 0.050 4.600 4.550 0.000 0.000 0.291 71 Y C 2.537 178.264 175.900 -0.288 0.000 1.129 71 Y CA 1.073 59.074 58.100 -0.166 0.000 1.161 71 Y CB -0.571 37.799 38.460 -0.151 0.000 0.997 71 Y HN 0.281 nan 8.280 nan 0.000 0.522 72 A N 0.466 123.114 122.820 -0.286 0.000 1.883 72 A HA -0.223 4.097 4.320 0.000 0.000 0.217 72 A C 2.253 179.821 177.584 -0.026 0.000 1.186 72 A CA 2.963 54.838 52.037 -0.269 0.000 0.624 72 A CB -1.649 17.286 19.000 -0.108 0.000 0.822 72 A HN 0.716 nan 8.150 nan 0.000 0.444 73 V N -3.525 116.381 119.914 -0.014 0.000 3.129 73 V HA 0.040 4.160 4.120 0.000 0.000 0.259 73 V C 1.147 177.260 176.094 0.032 0.000 1.116 73 V CA 0.759 63.068 62.300 0.015 0.000 1.127 73 V CB -1.263 30.554 31.823 -0.010 0.000 0.742 73 V HN 0.603 nan 8.190 nan 0.000 0.474 74 H N 2.723 121.773 119.070 -0.033 0.000 3.094 74 H HA 0.097 4.653 4.556 0.000 0.000 0.320 74 H C -1.574 173.744 175.328 -0.017 0.000 1.000 74 H CA -0.841 55.194 56.048 -0.022 0.000 1.413 74 H CB 1.782 31.528 29.762 -0.026 0.000 1.405 74 H HN 0.206 nan 8.280 nan 0.000 0.586 75 P HA -0.129 nan 4.420 nan 0.000 0.216 75 P C 1.369 178.718 177.300 0.082 0.000 1.153 75 P CA 1.561 64.641 63.100 -0.033 0.000 0.858 75 P CB 0.167 31.796 31.700 -0.117 0.000 0.789 76 T N -1.664 113.071 114.554 0.301 0.000 2.821 76 T HA -0.188 4.162 4.350 0.000 0.000 0.267 76 T C 1.750 176.462 174.700 0.019 0.000 1.046 76 T CA 1.126 63.315 62.100 0.149 0.000 1.139 76 T CB -0.974 67.973 68.868 0.131 0.000 0.871 76 T HN 0.331 nan 8.240 nan 0.000 0.454 77 H N 1.214 120.255 119.070 -0.048 0.000 2.357 77 H HA -0.031 4.525 4.556 0.000 0.000 0.301 77 H C 2.115 177.357 175.328 -0.144 0.000 1.082 77 H CA 1.188 57.100 56.048 -0.226 0.000 1.342 77 H CB 0.023 29.482 29.762 -0.504 0.000 1.389 77 H HN 0.271 nan 8.280 nan 0.000 0.511 78 Q N 0.761 120.410 119.800 -0.253 0.000 2.135 78 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 78 Q C 2.540 178.414 176.000 -0.211 0.000 0.981 78 Q CA 1.149 56.806 55.803 -0.244 0.000 0.856 78 Q CB -0.332 28.356 28.738 -0.084 0.000 0.902 78 Q HN 0.517 nan 8.270 nan 0.000 0.425 79 R N 0.287 120.696 120.500 -0.151 0.000 2.066 79 R HA -0.097 4.243 4.340 0.000 0.000 0.232 79 R C 2.215 178.434 176.300 -0.134 0.000 1.131 79 R CA 1.253 57.286 56.100 -0.112 0.000 0.955 79 R CB -0.191 30.066 30.300 -0.071 0.000 0.851 79 R HN 0.206 nan 8.270 nan 0.000 0.432 80 A N 0.406 123.118 122.820 -0.180 0.000 1.883 80 A HA -0.086 4.234 4.320 0.000 0.000 0.217 80 A C 2.394 179.875 177.584 -0.172 0.000 1.186 80 A CA 1.781 53.715 52.037 -0.171 0.000 0.624 80 A CB -1.520 17.370 19.000 -0.184 0.000 0.822 80 A HN 0.594 nan 8.150 nan 0.000 0.444 81 G N -0.241 108.361 108.800 -0.330 0.000 2.529 81 G HA2 0.057 4.017 3.960 0.000 0.000 0.219 81 G HA3 0.057 4.017 3.960 0.000 0.000 0.219 81 G C 1.072 175.920 174.900 -0.087 0.000 1.177 81 G CA 1.198 46.165 45.100 -0.222 0.000 0.773 81 G HN 0.915 nan 8.290 nan 0.000 0.573 85 V N 1.409 121.353 119.914 0.049 0.000 2.255 85 V HA -0.290 3.830 4.120 0.000 0.000 0.247 85 V C 2.610 178.723 176.094 0.033 0.000 1.051 85 V CA 2.589 64.916 62.300 0.044 0.000 1.018 85 V CB -0.631 31.211 31.823 0.032 0.000 0.641 85 V HN 0.508 nan 8.190 nan 0.000 0.445 86 A N -1.120 121.712 122.820 0.019 0.000 2.119 86 A HA -0.105 4.215 4.320 0.000 0.000 0.217 86 A C 2.291 179.883 177.584 0.013 0.000 1.153 86 A CA 1.656 53.700 52.037 0.012 0.000 0.692 86 A CB -0.345 18.656 19.000 0.002 0.000 0.799 86 A HN 0.510 nan 8.150 nan 0.000 0.458 87 S N -1.464 114.248 115.700 0.020 0.000 2.548 87 S HA 0.094 4.564 4.470 0.000 0.000 0.215 87 S C 0.456 175.075 174.600 0.032 0.000 0.976 87 S CA -0.102 58.110 58.200 0.019 0.000 0.908 87 S CB -0.318 62.891 63.200 0.016 0.000 0.781 87 S HN 0.609 nan 8.310 nan 0.000 0.519 88 C N 1.763 121.089 119.300 0.044 0.000 2.397 88 C HA 0.512 4.972 4.460 0.000 0.000 0.343 88 C C 0.735 175.749 174.990 0.040 0.000 1.188 88 C CA -1.358 57.693 59.018 0.055 0.000 1.992 88 C CB 0.785 28.574 27.740 0.083 0.000 2.358 88 C HN 0.455 nan 8.230 nan 0.000 0.518 89 R N 2.507 123.029 120.500 0.036 0.000 2.502 89 R HA -0.012 4.328 4.340 0.000 0.000 0.292 89 R C 0.343 176.659 176.300 0.027 0.000 0.998 89 R CA 0.760 56.873 56.100 0.022 0.000 1.056 89 R CB -0.090 30.214 30.300 0.007 0.000 0.939 89 R HN 0.820 nan 8.270 nan 0.000 0.411 90 N N 2.843 121.555 118.700 0.020 0.000 2.735 90 N HA -0.215 4.525 4.740 0.000 0.000 0.248 90 N C 0.589 176.116 175.510 0.029 0.000 1.083 90 N CA 1.281 54.344 53.050 0.022 0.000 0.703 90 N CB -1.273 37.226 38.487 0.020 0.000 1.005 90 N HN 1.054 nan 8.380 nan 0.000 0.550 91 G N 0.310 109.129 108.800 0.031 0.000 2.591 91 G HA2 -0.332 3.628 3.960 0.000 0.000 0.298 91 G HA3 -0.332 3.628 3.960 0.000 0.000 0.298 91 G C 1.042 175.972 174.900 0.049 0.000 1.195 91 G CA 1.788 46.910 45.100 0.036 0.000 0.989 91 G HN 1.141 nan 8.290 nan 0.000 0.551 92 A N -0.708 122.140 122.820 0.047 0.000 2.067 92 A HA 0.161 4.481 4.320 0.000 0.000 0.219 92 A C 1.900 179.522 177.584 0.063 0.000 1.158 92 A CA 2.233 54.304 52.037 0.057 0.000 0.661 92 A CB -0.412 18.619 19.000 0.051 0.000 0.801 92 A HN 0.591 nan 8.150 nan 0.000 0.452 93 D N -0.013 120.421 120.400 0.056 0.000 2.309 93 D HA -0.059 4.581 4.640 0.000 0.000 0.212 93 D C 1.701 178.053 176.300 0.086 0.000 0.968 93 D CA 1.304 55.341 54.000 0.061 0.000 0.882 93 D CB -0.327 40.500 40.800 0.045 0.000 0.918 93 D HN 0.456 nan 8.370 nan 0.000 0.503 94 G N -0.352 108.503 108.800 0.091 0.000 3.233 94 G HA2 0.232 4.192 3.960 0.000 0.000 0.227 94 G HA3 0.232 4.192 3.960 0.000 0.000 0.227 94 G C 0.457 175.470 174.900 0.188 0.000 1.175 94 G CA -0.212 44.962 45.100 0.122 0.000 0.781 94 G HN 0.161 nan 8.290 nan 0.000 0.542 95 I N 0.803 121.461 120.570 0.147 0.000 2.406 95 I HA 0.367 4.537 4.170 0.000 0.000 0.290 95 I C -1.108 175.034 176.117 0.042 0.000 0.999 95 I CA -1.015 60.348 61.300 0.105 0.000 1.124 95 I CB 2.374 40.425 38.000 0.084 0.000 1.289 95 I HN -0.144 nan 8.210 nan 0.000 0.441 96 L N 8.318 129.477 121.223 -0.106 0.000 2.287 96 L HA 0.578 4.918 4.340 0.000 0.000 0.287 96 L C -0.838 175.895 176.870 -0.229 0.000 1.022 96 L CA -0.287 54.427 54.840 -0.210 0.000 0.814 96 L CB 1.447 43.202 42.059 -0.507 0.000 1.217 96 L HN 0.320 nan 8.230 nan 0.000 0.420 97 V N 6.054 125.879 119.914 -0.149 0.000 2.409 97 V HA 0.539 4.659 4.120 0.000 0.000 0.291 97 V C -0.321 175.693 176.094 -0.133 0.000 1.020 97 V CA -0.657 61.535 62.300 -0.182 0.000 0.848 97 V CB 1.818 33.588 31.823 -0.088 0.000 0.990 97 V HN 0.524 nan 8.190 nan 0.000 0.430 98 V N 3.711 123.524 119.914 -0.169 0.000 2.513 98 V HA 0.515 4.636 4.120 0.000 0.000 0.299 98 V C -0.498 175.581 176.094 -0.025 0.000 1.035 98 V CA -0.581 61.670 62.300 -0.082 0.000 0.889 98 V CB 2.080 33.852 31.823 -0.084 0.000 0.988 98 V HN 0.846 nan 8.190 nan 0.000 0.440 99 D N 4.906 125.334 120.400 0.047 0.000 2.434 99 D HA 0.330 4.971 4.640 0.000 0.000 0.275 99 D C -0.409 175.941 176.300 0.084 0.000 1.172 99 D CA -0.148 53.925 54.000 0.121 0.000 0.916 99 D CB 1.595 42.483 40.800 0.146 0.000 1.041 99 D HN 0.328 nan 8.370 nan 0.000 0.501 100 L N 1.308 122.582 121.223 0.086 0.000 2.360 100 L HA 0.157 4.497 4.340 0.000 0.000 0.276 100 L C 0.953 177.821 176.870 -0.003 0.000 1.121 100 L CA 0.062 54.918 54.840 0.027 0.000 0.845 100 L CB 0.846 42.909 42.059 0.007 0.000 1.143 100 L HN 0.187 nan 8.230 nan 0.000 0.452 101 E N 4.107 124.291 120.200 -0.026 0.000 2.046 101 E HA 0.377 4.728 4.350 0.000 0.000 0.279 101 E C -0.713 175.830 176.600 -0.095 0.000 0.989 101 E CA -0.580 55.795 56.400 -0.042 0.000 0.798 101 E CB 0.972 30.662 29.700 -0.015 0.000 1.086 101 E HN 0.445 nan 8.360 nan 0.000 0.399 102 V N 0.000 119.811 119.914 -0.171 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.160 62.300 -0.234 0.000 1.235 102 V CB 0.000 31.521 31.823 -0.503 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556