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_A 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 0.000 174.925 174.900 0.042 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 Y N 1.669 122.025 120.300 0.094 0.000 2.385 3 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 3 Y C 0.120 176.084 175.900 0.107 0.000 0.965 3 Y CA -0.912 57.220 58.100 0.052 0.000 1.180 3 Y CB 0.847 39.306 38.460 -0.000 0.000 1.139 3 Y HN 0.403 nan 8.280 nan 0.000 0.502 4 H N 4.189 123.336 119.070 0.129 0.000 2.690 4 H HA 0.470 5.026 4.556 -0.000 0.000 0.289 4 H C -1.471 173.852 175.328 -0.008 0.000 1.089 4 H CA -0.650 55.468 56.048 0.116 0.000 1.299 4 H CB 0.549 30.481 29.762 0.282 0.000 1.405 4 H HN 0.558 nan 8.280 nan 0.000 0.463 5 L N 6.659 127.719 121.223 -0.271 0.000 2.313 5 L HA 0.586 4.925 4.340 -0.000 0.000 0.283 5 L C -1.379 175.174 176.870 -0.528 0.000 1.013 5 L CA -0.426 54.212 54.840 -0.337 0.000 0.816 5 L CB 1.059 42.995 42.059 -0.206 0.000 1.236 5 L HN 0.492 nan 8.230 nan 0.000 0.419 9 E N 3.159 123.508 120.200 0.249 0.000 2.400 9 E HA 0.347 4.697 4.350 -0.000 0.000 0.232 9 E C -2.477 174.171 176.600 0.080 0.000 0.988 9 E CA -1.825 54.652 56.400 0.128 0.000 0.823 9 E CB 1.249 30.989 29.700 0.067 0.000 1.246 9 E HN 0.192 nan 8.360 nan 0.000 0.441 10 P HA -0.044 nan 4.420 nan 0.000 0.266 10 P C -0.956 176.358 177.300 0.024 0.000 1.195 10 P CA 0.369 63.496 63.100 0.044 0.000 0.768 10 P CB 0.498 32.218 31.700 0.034 0.000 0.838 11 E N 2.013 122.224 120.200 0.018 0.000 2.287 11 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 11 E C -0.650 175.953 176.600 0.005 0.000 0.896 11 E CA -0.666 55.740 56.400 0.009 0.000 0.788 11 E CB 0.817 30.523 29.700 0.010 0.000 1.244 11 E HN 0.671 nan 8.360 nan 0.000 0.408 12 G N 1.247 110.048 108.800 0.001 0.000 2.603 12 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 12 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 12 G C -0.269 174.629 174.900 -0.003 0.000 1.286 12 G CA -0.417 44.682 45.100 -0.001 0.000 0.871 12 G HN 0.809 nan 8.290 nan 0.000 0.568 13 E N -0.391 119.807 120.200 -0.004 0.000 2.415 13 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 13 E C 2.003 178.598 176.600 -0.009 0.000 0.995 13 E CA 1.196 57.592 56.400 -0.006 0.000 0.915 13 E CB 0.280 29.977 29.700 -0.005 0.000 0.951 13 E HN 2.688 nan 8.360 nan 0.000 0.449 14 G N 0.578 109.371 108.800 -0.012 0.000 2.203 14 G HA2 0.086 4.046 3.960 -0.000 0.000 0.263 14 G HA3 0.086 4.046 3.960 -0.000 0.000 0.263 14 G C 0.791 175.678 174.900 -0.021 0.000 1.012 14 G CA 0.924 46.014 45.100 -0.017 0.000 0.749 14 G HN 1.952 nan 8.290 nan 0.000 0.512 18 R N 1.001 121.468 120.500 -0.055 0.000 2.075 18 R HA 0.143 4.483 4.340 -0.000 0.000 0.232 18 R C 1.077 177.337 176.300 -0.066 0.000 1.126 18 R CA 0.638 56.709 56.100 -0.049 0.000 0.963 18 R CB -0.044 30.236 30.300 -0.033 0.000 0.858 18 R HN 0.139 nan 8.270 nan 0.000 0.435 25 I N 1.097 121.616 120.570 -0.085 0.000 2.179 25 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 25 I C 2.314 178.337 176.117 -0.157 0.000 1.088 25 I CA 1.637 62.879 61.300 -0.097 0.000 1.357 25 I CB -0.192 37.755 38.000 -0.088 0.000 1.051 25 I HN 0.366 nan 8.210 nan 0.000 0.409 26 L N -0.012 121.066 121.223 -0.242 0.000 2.093 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 26 L C 2.122 178.643 176.870 -0.582 0.000 1.085 26 L CA 1.026 55.575 54.840 -0.485 0.000 0.755 26 L CB -0.752 40.872 42.059 -0.724 0.000 0.904 26 L HN 0.255 nan 8.230 nan 0.000 0.435 27 D N 0.429 120.690 120.400 -0.233 0.000 2.123 27 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 27 D C 2.113 178.386 176.300 -0.044 0.000 0.992 27 D CA 1.631 55.641 54.000 0.018 0.000 0.833 27 D CB -0.250 40.668 40.800 0.196 0.000 0.954 27 D HN 0.370 nan 8.370 nan 0.000 0.455 28 G N 0.646 109.405 108.800 -0.069 0.000 2.408 28 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 28 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 28 G C 1.617 176.462 174.900 -0.091 0.000 1.150 28 G CA 0.463 45.529 45.100 -0.058 0.000 0.776 28 G HN 0.249 nan 8.290 nan 0.000 0.542 29 L N 1.343 122.473 121.223 -0.154 0.000 2.056 29 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 29 L C 3.064 179.840 176.870 -0.158 0.000 1.078 29 L CA 1.971 56.694 54.840 -0.195 0.000 0.749 29 L CB -0.791 41.111 42.059 -0.261 0.000 0.901 29 L HN 0.226 nan 8.230 nan 0.000 0.433 30 A N 0.520 123.242 122.820 -0.164 0.000 1.896 30 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 30 A C 0.030 177.592 177.584 -0.037 0.000 1.206 30 A CA 2.367 54.348 52.037 -0.092 0.000 0.647 30 A CB -2.325 16.637 19.000 -0.063 0.000 0.828 30 A HN 0.492 nan 8.150 nan 0.000 0.455 31 P HA -0.071 nan 4.420 nan 0.000 0.228 31 P C 0.701 177.995 177.300 -0.010 0.000 1.151 31 P CA 0.921 64.015 63.100 -0.009 0.000 0.770 31 P CB 0.054 31.752 31.700 -0.003 0.000 0.786 32 E N -1.054 119.130 120.200 -0.027 0.000 2.474 32 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 32 E C 0.417 177.013 176.600 -0.007 0.000 1.039 32 E CA 0.118 56.507 56.400 -0.019 0.000 0.881 32 E CB 0.254 29.931 29.700 -0.038 0.000 0.970 32 E HN 0.354 nan 8.360 nan 0.000 0.486 33 L N 3.004 124.225 121.223 -0.003 0.000 2.318 33 L HA 0.237 4.576 4.340 -0.000 0.000 0.277 33 L C -1.505 175.394 176.870 0.049 0.000 1.008 33 L CA -1.602 53.260 54.840 0.036 0.000 0.846 33 L CB 1.929 44.027 42.059 0.066 0.000 1.220 33 L HN -0.195 nan 8.230 nan 0.000 0.423 34 P HA -0.106 nan 4.420 nan 0.000 0.220 34 P C 1.287 178.622 177.300 0.058 0.000 1.148 34 P CA 0.901 64.027 63.100 0.044 0.000 0.803 34 P CB 0.365 32.088 31.700 0.039 0.000 0.782 35 G N -0.404 108.448 108.800 0.087 0.000 2.744 35 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 35 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 35 G C 0.505 175.516 174.900 0.186 0.000 1.143 35 G CA -0.202 44.973 45.100 0.125 0.000 0.788 35 G HN 0.279 nan 8.290 nan 0.000 0.534 36 L N 2.329 123.632 121.223 0.133 0.000 2.287 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 36 L C 1.785 178.612 176.870 -0.073 0.000 1.055 36 L CA -0.313 54.512 54.840 -0.026 0.000 0.863 36 L CB 0.997 43.042 42.059 -0.023 0.000 1.245 36 L HN 0.203 nan 8.230 nan 0.000 0.432 37 T N 0.127 114.620 114.554 -0.101 0.000 3.043 37 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 37 T C 0.553 175.206 174.700 -0.078 0.000 1.094 37 T CA 0.259 62.322 62.100 -0.061 0.000 1.127 37 T CB 0.237 69.083 68.868 -0.037 0.000 0.905 37 T HN 0.596 nan 8.240 nan 0.000 0.490 38 E N -0.610 119.511 120.200 -0.130 0.000 2.354 38 E HA 0.486 4.835 4.350 -0.000 0.000 0.283 38 E C -2.295 174.260 176.600 -0.075 0.000 0.938 38 E CA -0.899 55.441 56.400 -0.100 0.000 0.777 38 E CB 1.831 31.444 29.700 -0.145 0.000 1.222 38 E HN 0.210 nan 8.360 nan 0.000 0.423 39 F N 4.629 124.496 119.950 -0.138 0.000 2.539 39 F HA 0.632 5.159 4.527 -0.000 0.000 0.318 39 F C -1.317 174.466 175.800 -0.028 0.000 1.135 39 F CA -0.461 57.490 58.000 -0.082 0.000 0.915 39 F CB 1.014 39.990 39.000 -0.040 0.000 1.176 39 F HN 0.311 nan 8.300 nan 0.000 0.440 40 R N 4.061 124.118 120.500 -0.738 0.000 2.651 40 R HA 0.395 4.735 4.340 -0.000 0.000 0.278 40 R C -1.631 174.337 176.300 -0.554 0.000 1.010 40 R CA -0.946 54.816 56.100 -0.563 0.000 0.896 40 R CB 1.920 32.020 30.300 -0.334 0.000 1.211 40 R HN 0.998 nan 8.270 nan 0.000 0.456 41 H N -1.897 116.931 119.070 -0.402 0.000 3.012 41 H HA 0.842 5.398 4.556 -0.000 0.000 0.367 41 H C -0.378 174.794 175.328 -0.260 0.000 1.211 41 H CA -0.817 55.075 56.048 -0.260 0.000 1.139 41 H CB 2.271 31.974 29.762 -0.097 0.000 1.838 41 H HN 0.874 nan 8.280 nan 0.000 0.550 42 G N 0.414 108.930 108.800 -0.473 0.000 2.349 42 G HA2 0.398 4.358 3.960 -0.000 0.000 0.294 42 G HA3 0.398 4.358 3.960 -0.000 0.000 0.294 42 G C -3.306 171.020 174.900 -0.957 0.000 1.380 42 G CA -1.362 43.397 45.100 -0.569 0.000 0.811 42 G HN 0.604 nan 8.290 nan 0.000 0.519 43 P HA 0.145 nan 4.420 nan 0.000 0.269 43 P C -0.623 176.556 177.300 -0.202 0.000 1.209 43 P CA -0.289 62.715 63.100 -0.160 0.000 0.776 43 P CB 0.718 32.435 31.700 0.029 0.000 0.876 44 N N 2.808 121.423 118.700 -0.142 0.000 2.402 44 N HA 0.024 4.764 4.740 -0.000 0.000 0.252 44 N C 1.005 176.392 175.510 -0.206 0.000 1.118 44 N CA -0.130 52.828 53.050 -0.153 0.000 0.945 44 N CB 0.111 38.554 38.487 -0.073 0.000 1.147 44 N HN 0.087 nan 8.380 nan 0.000 0.495 45 R N 1.651 121.930 120.500 -0.368 0.000 2.235 45 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 45 R C -0.192 175.682 176.300 -0.710 0.000 1.059 45 R CA 0.155 55.874 56.100 -0.634 0.000 0.997 45 R CB -0.842 28.776 30.300 -1.136 0.000 0.884 45 R HN 0.661 nan 8.270 nan 0.000 0.462 46 D N 0.324 120.435 120.400 -0.482 0.000 2.755 46 D HA -0.205 4.434 4.640 -0.000 0.000 0.227 46 D C 0.108 176.301 176.300 -0.177 0.000 1.211 46 D CA 0.184 54.041 54.000 -0.239 0.000 0.663 46 D CB -1.093 39.637 40.800 -0.116 0.000 0.983 46 D HN 0.072 nan 8.370 nan 0.000 0.407 47 F N 0.346 120.298 119.950 0.003 0.000 2.250 47 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 47 F C 2.249 178.050 175.800 0.003 0.000 1.077 47 F CA 1.310 59.311 58.000 0.002 0.000 1.348 47 F CB -0.135 38.864 39.000 -0.002 0.000 1.040 47 F HN 0.296 nan 8.300 nan 0.000 0.509 48 E N -0.536 119.757 120.200 0.155 0.000 2.481 48 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 48 E C 0.199 176.831 176.600 0.054 0.000 1.027 48 E CA -0.013 56.443 56.400 0.093 0.000 0.900 48 E CB 0.074 29.820 29.700 0.077 0.000 0.993 48 E HN 0.236 nan 8.360 nan 0.000 0.482 49 Q N 0.106 119.928 119.800 0.037 0.000 2.468 49 Q HA -0.223 4.117 4.340 -0.000 0.000 0.289 49 Q C -0.086 175.923 176.000 0.016 0.000 1.299 49 Q CA 0.862 56.675 55.803 0.017 0.000 0.838 49 Q CB -1.592 27.157 28.738 0.019 0.000 1.195 49 Q HN 0.356 nan 8.270 nan 0.000 0.456 50 K N -0.246 120.167 120.400 0.021 0.000 2.478 50 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 50 K C 0.523 177.147 176.600 0.039 0.000 1.033 50 K CA 0.676 56.979 56.287 0.026 0.000 1.091 50 K CB 0.855 33.373 32.500 0.030 0.000 0.844 50 K HN 0.293 nan 8.250 nan 0.000 0.507 51 S N -0.740 114.983 115.700 0.039 0.000 2.865 51 S HA 0.150 4.620 4.470 -0.000 0.000 0.240 51 S C 0.419 175.044 174.600 0.042 0.000 0.795 51 S CA -0.551 57.702 58.200 0.088 0.000 1.073 51 S CB 0.205 63.483 63.200 0.130 0.000 1.393 51 S HN -0.005 nan 8.310 nan 0.000 0.491 52 E N 2.126 122.316 120.200 -0.018 0.000 2.333 52 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 52 E C 1.804 178.344 176.600 -0.100 0.000 1.007 52 E CA 0.486 56.859 56.400 -0.044 0.000 0.845 52 E CB -0.138 29.538 29.700 -0.039 0.000 0.766 52 E HN 0.690 nan 8.360 nan 0.000 0.507 53 R N -0.152 120.218 120.500 -0.216 0.000 2.189 53 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 53 R C 0.000 176.020 176.300 -0.467 0.000 1.092 53 R CA 0.728 56.577 56.100 -0.419 0.000 0.989 53 R CB 0.188 30.066 30.300 -0.703 0.000 0.876 53 R HN 0.027 nan 8.270 nan 0.000 0.457 54 Y N 0.344 120.643 120.300 -0.001 0.000 2.842 54 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 54 Y C -1.784 174.124 175.900 0.013 0.000 1.019 54 Y CA -2.951 55.153 58.100 0.008 0.000 1.258 54 Y CB 1.738 40.191 38.460 -0.012 0.000 1.106 54 Y HN 0.064 nan 8.280 nan 0.000 0.545 55 P HA -0.046 nan 4.420 nan 0.000 0.241 55 P C -0.594 176.823 177.300 0.195 0.000 1.191 55 P CA 0.873 64.049 63.100 0.127 0.000 0.771 55 P CB 0.582 32.343 31.700 0.101 0.000 0.929 56 Y N -0.545 119.808 120.300 0.089 0.000 2.519 56 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 56 Y C -0.332 175.622 175.900 0.090 0.000 1.089 56 Y CA -0.341 57.811 58.100 0.087 0.000 1.025 56 Y CB 1.968 40.489 38.460 0.102 0.000 1.318 56 Y HN -0.050 nan 8.280 nan 0.000 0.452 57 G N 2.560 111.271 108.800 -0.147 0.000 2.649 57 G HA2 0.620 4.579 3.960 -0.000 0.000 0.290 57 G HA3 0.620 4.579 3.960 -0.000 0.000 0.290 57 G C -2.125 172.793 174.900 0.031 0.000 1.426 57 G CA -0.635 44.440 45.100 -0.041 0.000 0.794 57 G HN 0.774 nan 8.290 nan 0.000 0.483 58 F N -1.841 118.063 119.950 -0.076 0.000 2.685 58 F HA 0.892 5.419 4.527 -0.000 0.000 0.315 58 F C -1.738 173.978 175.800 -0.139 0.000 1.126 58 F CA -1.594 56.331 58.000 -0.126 0.000 0.950 58 F CB 2.078 41.055 39.000 -0.039 0.000 1.360 58 F HN 0.552 nan 8.300 nan 0.000 0.469 59 L N 1.986 123.208 121.223 -0.003 0.000 2.438 59 L HA 0.735 5.075 4.340 -0.000 0.000 0.270 59 L C -1.512 175.327 176.870 -0.051 0.000 0.972 59 L CA -0.238 54.543 54.840 -0.098 0.000 0.831 59 L CB 1.638 43.574 42.059 -0.205 0.000 1.273 59 L HN 1.003 nan 8.230 nan 0.000 0.405 60 C N 2.039 121.325 119.300 -0.023 0.000 2.351 60 C HA 0.806 5.265 4.460 -0.000 0.000 0.326 60 C C 0.347 175.006 174.990 -0.551 0.000 1.272 60 C CA -0.692 58.142 59.018 -0.306 0.000 1.650 60 C CB 1.033 28.428 27.740 -0.574 0.000 2.257 60 C HN 0.824 nan 8.230 nan 0.000 0.505 61 T N 0.211 114.387 114.554 -0.629 0.000 2.771 61 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 61 T C -0.880 173.497 174.700 -0.538 0.000 0.982 61 T CA -0.229 61.567 62.100 -0.506 0.000 0.978 61 T CB 0.305 68.875 68.868 -0.497 0.000 0.930 61 T HN 0.370 nan 8.240 nan 0.000 0.447 62 F N 1.378 121.335 119.950 0.012 0.000 2.492 62 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 62 F C 1.913 177.734 175.800 0.036 0.000 1.079 62 F CA -1.166 56.830 58.000 -0.006 0.000 0.967 62 F CB 1.630 40.604 39.000 -0.044 0.000 1.169 62 F HN 0.573 nan 8.300 nan 0.000 0.472 63 T N 0.424 115.107 114.554 0.216 0.000 2.759 63 T HA -0.094 4.255 4.350 -0.000 0.000 0.269 63 T C -0.200 174.573 174.700 0.122 0.000 1.042 63 T CA 1.992 64.174 62.100 0.136 0.000 1.140 63 T CB -0.474 68.453 68.868 0.098 0.000 0.864 63 T HN 0.790 nan 8.240 nan 0.000 0.455 64 D N -1.707 118.770 120.400 0.127 0.000 2.738 64 D HA 0.256 4.896 4.640 -0.000 0.000 0.308 64 D C 0.302 176.607 176.300 0.008 0.000 1.311 64 D CA -0.814 53.225 54.000 0.065 0.000 0.799 64 D CB 0.626 41.449 40.800 0.038 0.000 1.332 64 D HN -0.227 nan 8.370 nan 0.000 0.441 65 K N 0.183 120.570 120.400 -0.021 0.000 2.097 65 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 65 K C 1.891 178.427 176.600 -0.106 0.000 1.049 65 K CA 2.197 58.439 56.287 -0.075 0.000 0.933 65 K CB -0.812 31.663 32.500 -0.040 0.000 0.717 65 K HN 0.471 nan 8.250 nan 0.000 0.442 66 A N 0.562 123.346 122.820 -0.059 0.000 1.908 66 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 66 A C 2.382 179.916 177.584 -0.082 0.000 1.181 66 A CA 2.201 54.206 52.037 -0.054 0.000 0.627 66 A CB -1.136 17.853 19.000 -0.019 0.000 0.818 66 A HN 0.445 nan 8.150 nan 0.000 0.445 67 A N -0.527 122.245 122.820 -0.080 0.000 1.877 67 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 67 A C 2.141 179.479 177.584 -0.409 0.000 1.186 67 A CA 1.750 53.737 52.037 -0.082 0.000 0.620 67 A CB -0.667 18.395 19.000 0.104 0.000 0.822 67 A HN 0.797 nan 8.150 nan 0.000 0.443 68 L N 0.159 120.918 121.223 -0.773 0.000 2.042 68 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 68 L C 1.521 178.078 176.870 -0.522 0.000 1.076 68 L CA 2.619 56.730 54.840 -1.214 0.000 0.749 68 L CB -0.651 40.872 42.059 -0.893 0.000 0.893 68 L HN 0.347 nan 8.230 nan 0.000 0.432 69 D N -0.149 120.081 120.400 -0.283 0.000 2.144 69 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 69 D C 2.234 178.487 176.300 -0.078 0.000 0.978 69 D CA 1.363 55.280 54.000 -0.137 0.000 0.833 69 D CB -0.214 40.533 40.800 -0.088 0.000 0.961 69 D HN 0.505 nan 8.370 nan 0.000 0.470 70 A N 0.355 123.136 122.820 -0.065 0.000 1.908 70 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 70 A C 2.184 179.803 177.584 0.059 0.000 1.181 70 A CA 1.379 53.423 52.037 0.011 0.000 0.627 70 A CB -1.018 18.001 19.000 0.032 0.000 0.818 70 A HN 0.389 nan 8.150 nan 0.000 0.445 71 Y N 0.444 120.656 120.300 -0.148 0.000 2.163 71 Y HA 0.018 4.568 4.550 -0.000 0.000 0.288 71 Y C 2.585 178.347 175.900 -0.230 0.000 1.136 71 Y CA 1.158 59.161 58.100 -0.162 0.000 1.147 71 Y CB -0.587 37.766 38.460 -0.178 0.000 0.987 71 Y HN 0.304 nan 8.280 nan 0.000 0.509 72 A N 0.401 123.091 122.820 -0.215 0.000 1.903 72 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 72 A C 2.211 179.840 177.584 0.076 0.000 1.191 72 A CA 3.253 55.202 52.037 -0.146 0.000 0.638 72 A CB -1.681 17.299 19.000 -0.033 0.000 0.823 72 A HN 0.729 nan 8.150 nan 0.000 0.451 73 V N -3.796 116.140 119.914 0.036 0.000 3.406 73 V HA 0.092 4.212 4.120 -0.000 0.000 0.263 73 V C 1.111 177.237 176.094 0.054 0.000 1.172 73 V CA 0.662 62.989 62.300 0.044 0.000 1.140 73 V CB -1.180 30.650 31.823 0.012 0.000 0.784 73 V HN 0.623 nan 8.190 nan 0.000 0.467 74 H N 2.807 121.867 119.070 -0.017 0.000 2.928 74 H HA 0.172 4.728 4.556 -0.000 0.000 0.338 74 H C -1.636 173.678 175.328 -0.023 0.000 1.047 74 H CA -1.187 54.850 56.048 -0.019 0.000 1.435 74 H CB 1.970 31.718 29.762 -0.024 0.000 1.428 74 H HN 0.158 nan 8.280 nan 0.000 0.590 75 P HA -0.130 nan 4.420 nan 0.000 0.216 75 P C 1.357 178.692 177.300 0.057 0.000 1.150 75 P CA 1.437 64.495 63.100 -0.071 0.000 0.837 75 P CB 0.113 31.721 31.700 -0.153 0.000 0.786 76 T N -1.279 113.448 114.554 0.288 0.000 2.720 76 T HA -0.217 4.132 4.350 -0.000 0.000 0.268 76 T C 1.800 176.514 174.700 0.023 0.000 1.037 76 T CA 1.423 63.616 62.100 0.154 0.000 1.144 76 T CB -1.024 67.920 68.868 0.126 0.000 0.864 76 T HN 0.353 nan 8.240 nan 0.000 0.444 77 H N 1.018 120.052 119.070 -0.059 0.000 2.403 77 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 77 H C 2.151 177.398 175.328 -0.135 0.000 1.059 77 H CA 1.152 57.068 56.048 -0.220 0.000 1.363 77 H CB -0.002 29.440 29.762 -0.532 0.000 1.410 77 H HN 0.427 nan 8.280 nan 0.000 0.528 78 Q N 0.426 120.034 119.800 -0.320 0.000 2.124 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 78 Q C 2.583 178.452 176.000 -0.217 0.000 0.977 78 Q CA 1.258 56.891 55.803 -0.284 0.000 0.850 78 Q CB 0.015 28.687 28.738 -0.110 0.000 0.901 78 Q HN 0.382 nan 8.270 nan 0.000 0.429 79 R N 0.202 120.614 120.500 -0.146 0.000 2.070 79 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 79 R C 2.231 178.459 176.300 -0.121 0.000 1.137 79 R CA 1.289 57.325 56.100 -0.106 0.000 0.945 79 R CB -0.274 29.985 30.300 -0.067 0.000 0.845 79 R HN 0.245 nan 8.270 nan 0.000 0.430 80 A N 0.136 122.867 122.820 -0.148 0.000 1.908 80 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 80 A C 2.333 179.846 177.584 -0.117 0.000 1.181 80 A CA 1.854 53.815 52.037 -0.126 0.000 0.627 80 A CB -1.334 17.590 19.000 -0.126 0.000 0.818 80 A HN 0.590 nan 8.150 nan 0.000 0.445 81 G N -0.311 108.348 108.800 -0.235 0.000 2.440 81 G HA2 0.161 4.121 3.960 -0.000 0.000 0.218 81 G HA3 0.161 4.121 3.960 -0.000 0.000 0.218 81 G C 1.053 175.914 174.900 -0.065 0.000 1.154 81 G CA 0.999 46.005 45.100 -0.156 0.000 0.767 81 G HN 0.868 nan 8.290 nan 0.000 0.552 85 V N 1.176 121.121 119.914 0.051 0.000 2.407 85 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 85 V C 2.579 178.691 176.094 0.031 0.000 1.055 85 V CA 2.328 64.654 62.300 0.045 0.000 1.049 85 V CB -0.392 31.451 31.823 0.033 0.000 0.662 85 V HN 0.478 nan 8.190 nan 0.000 0.455 86 A N -0.978 121.853 122.820 0.018 0.000 2.121 86 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 86 A C 2.264 179.856 177.584 0.013 0.000 1.154 86 A CA 1.763 53.806 52.037 0.011 0.000 0.679 86 A CB -0.276 18.724 19.000 0.001 0.000 0.795 86 A HN 0.513 nan 8.150 nan 0.000 0.458 87 S N -1.733 113.979 115.700 0.020 0.000 2.556 87 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 87 S C 0.263 174.882 174.600 0.031 0.000 0.970 87 S CA -0.230 57.981 58.200 0.018 0.000 0.912 87 S CB -0.240 62.969 63.200 0.014 0.000 0.790 87 S HN 0.585 nan 8.310 nan 0.000 0.504 88 C N 1.355 120.680 119.300 0.042 0.000 2.595 88 C HA 0.545 5.005 4.460 -0.000 0.000 0.338 88 C C 0.606 175.620 174.990 0.040 0.000 1.219 88 C CA -1.401 57.648 59.018 0.052 0.000 1.811 88 C CB 1.152 28.939 27.740 0.079 0.000 2.313 88 C HN 0.435 nan 8.230 nan 0.000 0.499 89 R N 2.214 122.737 120.500 0.038 0.000 2.458 89 R HA 0.019 4.359 4.340 -0.000 0.000 0.303 89 R C 0.421 176.738 176.300 0.028 0.000 1.013 89 R CA 0.788 56.903 56.100 0.024 0.000 1.026 89 R CB -0.154 30.153 30.300 0.012 0.000 0.948 89 R HN 0.798 nan 8.270 nan 0.000 0.417 90 N N 2.800 121.513 118.700 0.021 0.000 2.714 90 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 90 N C 0.576 176.103 175.510 0.029 0.000 1.117 90 N CA 1.313 54.376 53.050 0.022 0.000 0.719 90 N CB -1.261 37.238 38.487 0.021 0.000 1.081 90 N HN 1.044 nan 8.380 nan 0.000 0.557 91 G N 0.140 108.959 108.800 0.032 0.000 2.536 91 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 91 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 91 G C 1.016 175.945 174.900 0.049 0.000 1.152 91 G CA 1.711 46.833 45.100 0.036 0.000 0.970 91 G HN 1.100 nan 8.290 nan 0.000 0.549 92 A N -0.578 122.271 122.820 0.048 0.000 2.019 92 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 92 A C 1.910 179.530 177.584 0.061 0.000 1.164 92 A CA 2.534 54.605 52.037 0.057 0.000 0.644 92 A CB -0.565 18.466 19.000 0.052 0.000 0.805 92 A HN 0.655 nan 8.150 nan 0.000 0.449 93 D N -0.166 120.266 120.400 0.053 0.000 2.310 93 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 93 D C 1.616 177.962 176.300 0.076 0.000 0.965 93 D CA 1.249 55.282 54.000 0.056 0.000 0.879 93 D CB -0.422 40.403 40.800 0.042 0.000 0.921 93 D HN 0.448 nan 8.370 nan 0.000 0.510 94 G N -0.161 108.688 108.800 0.082 0.000 3.383 94 G HA2 0.292 4.252 3.960 -0.000 0.000 0.251 94 G HA3 0.292 4.252 3.960 -0.000 0.000 0.251 94 G C 0.273 175.272 174.900 0.165 0.000 1.203 94 G CA -0.227 44.940 45.100 0.113 0.000 0.852 94 G HN 0.163 nan 8.290 nan 0.000 0.531 95 I N 0.912 121.561 120.570 0.131 0.000 2.439 95 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 95 I C -1.086 175.051 176.117 0.033 0.000 1.021 95 I CA -0.920 60.434 61.300 0.090 0.000 1.091 95 I CB 2.362 40.410 38.000 0.080 0.000 1.242 95 I HN -0.122 nan 8.210 nan 0.000 0.439 96 L N 8.712 129.893 121.223 -0.070 0.000 2.276 96 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 96 L C -0.773 175.968 176.870 -0.215 0.000 1.061 96 L CA -0.068 54.673 54.840 -0.165 0.000 0.807 96 L CB 1.239 43.055 42.059 -0.404 0.000 1.177 96 L HN 0.331 nan 8.230 nan 0.000 0.429 97 V N 5.991 125.816 119.914 -0.148 0.000 2.483 97 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 97 V C -0.380 175.633 176.094 -0.134 0.000 1.027 97 V CA -0.685 61.500 62.300 -0.191 0.000 0.855 97 V CB 1.814 33.571 31.823 -0.110 0.000 0.995 97 V HN 0.522 nan 8.190 nan 0.000 0.424 98 V N 3.406 123.219 119.914 -0.169 0.000 2.581 98 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 98 V C -0.589 175.489 176.094 -0.025 0.000 1.041 98 V CA -0.554 61.696 62.300 -0.083 0.000 0.907 98 V CB 2.145 33.914 31.823 -0.089 0.000 0.994 98 V HN 0.863 nan 8.190 nan 0.000 0.442 99 D N 4.730 125.158 120.400 0.046 0.000 2.408 99 D HA 0.358 4.998 4.640 -0.000 0.000 0.261 99 D C -0.630 175.722 176.300 0.087 0.000 1.190 99 D CA -0.139 53.936 54.000 0.125 0.000 0.910 99 D CB 1.792 42.686 40.800 0.157 0.000 1.097 99 D HN 0.304 nan 8.370 nan 0.000 0.522 100 L N 1.275 122.550 121.223 0.087 0.000 2.305 100 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 100 L C 0.816 177.692 176.870 0.011 0.000 1.085 100 L CA -0.304 54.553 54.840 0.027 0.000 0.813 100 L CB 1.355 43.409 42.059 -0.007 0.000 1.157 100 L HN 0.179 nan 8.230 nan 0.000 0.436 101 E N 3.538 123.729 120.200 -0.015 0.000 2.046 101 E HA 0.382 4.732 4.350 -0.000 0.000 0.279 101 E C -0.738 175.811 176.600 -0.085 0.000 0.989 101 E CA -0.513 55.871 56.400 -0.026 0.000 0.798 101 E CB 1.110 30.806 29.700 -0.006 0.000 1.086 101 E HN 0.444 nan 8.360 nan 0.000 0.399 102 V N 0.000 119.823 119.914 -0.152 0.000 2.409 102 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 102 V CA 0.000 62.164 62.300 -0.226 0.000 1.235 102 V CB 0.000 31.524 31.823 -0.499 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556