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 3fh1_1_A DATA FIRST_RESID 7 DATA SEQUENCE ITLHPDDRSE QTAEIXRRFN DVFQLHDPAA LPELIAEECV IENTVPAPDG DATA SEQUENCE ARHAGRQACV QLWSAIATQP GTRFDLEETF VAGDRATIRW RYWXADGNSV DATA SEQUENCE RGVNLXRVQD GRIVEAXGYV KG 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.150 176.117 0.055 0.000 1.063 7 I CA 0.000 61.329 61.300 0.049 0.000 1.566 7 I CB 0.000 38.012 38.000 0.020 0.000 1.214 8 T N 6.615 121.228 114.554 0.098 0.000 2.729 8 T HA 0.474 4.824 4.350 0.000 0.000 0.296 8 T C -0.240 174.488 174.700 0.046 0.000 0.928 8 T CA -0.175 62.011 62.100 0.143 0.000 1.045 8 T CB 0.464 69.517 68.868 0.307 0.000 0.902 8 T HN 0.141 nan 8.240 nan 0.000 0.500 9 L N 3.925 125.155 121.223 0.013 0.000 2.282 9 L HA 0.346 4.686 4.340 0.000 0.000 0.288 9 L C 0.120 176.981 176.870 -0.013 0.000 1.033 9 L CA -0.631 54.160 54.840 -0.080 0.000 0.807 9 L CB 0.971 42.990 42.059 -0.066 0.000 1.209 9 L HN 0.633 nan 8.230 nan 0.000 0.423 10 H N 5.024 123.980 119.070 -0.191 0.000 2.668 10 H HA 0.365 4.921 4.556 0.000 0.000 0.303 10 H C -2.306 172.990 175.328 -0.053 0.000 1.074 10 H CA -1.987 54.037 56.048 -0.039 0.000 1.406 10 H CB 0.897 30.661 29.762 0.004 0.000 1.442 10 H HN 0.337 nan 8.280 nan 0.000 0.482 11 P HA 0.211 nan 4.420 nan 0.000 0.261 11 P C -0.825 176.289 177.300 -0.309 0.000 1.183 11 P CA 0.935 63.843 63.100 -0.320 0.000 0.761 11 P CB 0.316 31.860 31.700 -0.260 0.000 0.785 12 D N -0.214 120.099 120.400 -0.144 0.000 2.728 12 D HA 0.450 5.090 4.640 0.000 0.000 0.249 12 D C 0.887 177.159 176.300 -0.047 0.000 1.225 12 D CA -0.010 53.949 54.000 -0.068 0.000 0.748 12 D CB 0.080 40.878 40.800 -0.003 0.000 1.326 12 D HN 0.220 nan 8.370 nan 0.000 0.426 13 D N -0.498 119.886 120.400 -0.027 0.000 2.230 13 D HA -0.232 4.408 4.640 0.000 0.000 0.189 13 D C 1.623 177.907 176.300 -0.026 0.000 1.006 13 D CA 2.246 56.233 54.000 -0.022 0.000 0.853 13 D CB -0.378 40.414 40.800 -0.012 0.000 0.959 13 D HN 0.557 nan 8.370 nan 0.000 0.449 14 R N -0.320 120.165 120.500 -0.024 0.000 2.466 14 R HA 0.313 4.653 4.340 0.000 0.000 0.279 14 R C 2.356 178.633 176.300 -0.038 0.000 0.976 14 R CA 0.298 56.382 56.100 -0.027 0.000 1.081 14 R CB 0.551 30.839 30.300 -0.020 0.000 1.215 14 R HN 0.284 nan 8.270 nan 0.000 0.546 15 S N 1.519 117.190 115.700 -0.048 0.000 2.370 15 S HA -0.188 4.283 4.470 0.000 0.000 0.226 15 S C 1.524 176.086 174.600 -0.063 0.000 1.033 15 S CA 1.362 59.521 58.200 -0.068 0.000 1.011 15 S CB 0.010 63.158 63.200 -0.087 0.000 0.852 15 S HN 0.436 nan 8.310 nan 0.000 0.457 16 E N 0.743 120.914 120.200 -0.049 0.000 2.106 16 E HA -0.215 4.135 4.350 0.000 0.000 0.192 16 E C 2.314 178.894 176.600 -0.033 0.000 0.984 16 E CA 0.940 57.316 56.400 -0.039 0.000 0.806 16 E CB -0.155 29.526 29.700 -0.031 0.000 0.750 16 E HN 0.592 nan 8.360 nan 0.000 0.458 17 Q N 0.613 120.395 119.800 -0.030 0.000 2.050 17 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 17 Q C 1.975 177.957 176.000 -0.030 0.000 0.980 17 Q CA 2.142 57.930 55.803 -0.025 0.000 0.840 17 Q CB -0.044 28.681 28.738 -0.021 0.000 0.898 17 Q HN 0.121 nan 8.270 nan 0.000 0.424 18 T N 0.854 115.384 114.554 -0.040 0.000 2.720 18 T HA -0.147 4.203 4.350 0.000 0.000 0.268 18 T C 1.837 176.509 174.700 -0.047 0.000 1.037 18 T CA 1.260 63.330 62.100 -0.049 0.000 1.144 18 T CB -0.489 68.342 68.868 -0.062 0.000 0.864 18 T HN 0.505 nan 8.240 nan 0.000 0.444 19 A N 1.697 124.488 122.820 -0.048 0.000 1.908 19 A HA -0.166 4.155 4.320 0.000 0.000 0.218 19 A C 2.352 179.927 177.584 -0.015 0.000 1.181 19 A CA 1.400 53.416 52.037 -0.035 0.000 0.627 19 A CB -0.442 18.537 19.000 -0.036 0.000 0.818 19 A HN 0.308 nan 8.150 nan 0.000 0.445 20 E N -0.006 120.185 120.200 -0.015 0.000 2.077 20 E HA -0.070 4.280 4.350 0.000 0.000 0.193 20 E C 1.044 177.645 176.600 0.001 0.000 0.989 20 E CA 0.330 56.726 56.400 -0.006 0.000 0.800 20 E CB -0.333 29.362 29.700 -0.009 0.000 0.746 20 E HN 0.687 nan 8.360 nan 0.000 0.452 24 R N 0.133 120.653 120.500 0.035 0.000 2.075 24 R HA 0.117 4.458 4.340 0.000 0.000 0.226 24 R C 1.676 177.978 176.300 0.004 0.000 1.114 24 R CA 1.860 57.965 56.100 0.009 0.000 0.972 24 R CB -0.560 29.745 30.300 0.009 0.000 0.869 24 R HN 0.217 nan 8.270 nan 0.000 0.437 25 F N 1.238 121.126 119.950 -0.103 0.000 2.095 25 F HA -0.210 4.318 4.527 0.000 0.000 0.298 25 F C 1.635 177.401 175.800 -0.057 0.000 1.104 25 F CA 1.785 59.703 58.000 -0.136 0.000 1.232 25 F CB -0.353 38.548 39.000 -0.165 0.000 0.987 25 F HN 0.082 nan 8.300 nan 0.000 0.475 26 N N 0.721 119.444 118.700 0.040 0.000 2.166 26 N HA -0.179 4.561 4.740 0.000 0.000 0.186 26 N C 1.425 176.884 175.510 -0.084 0.000 1.019 26 N CA 1.574 54.611 53.050 -0.022 0.000 0.856 26 N CB -0.695 37.826 38.487 0.056 0.000 0.993 26 N HN 0.354 nan 8.380 nan 0.000 0.426 27 D N 0.264 120.603 120.400 -0.102 0.000 2.218 27 D HA -0.064 4.576 4.640 0.000 0.000 0.204 27 D C 1.985 178.140 176.300 -0.242 0.000 0.976 27 D CA 0.287 54.211 54.000 -0.127 0.000 0.853 27 D CB -0.153 40.592 40.800 -0.092 0.000 0.939 27 D HN 0.008 nan 8.370 nan 0.000 0.481 28 V N 0.465 120.138 119.914 -0.402 0.000 2.332 28 V HA -0.260 3.860 4.120 0.000 0.000 0.248 28 V C 2.012 177.646 176.094 -0.767 0.000 1.055 28 V CA 1.468 63.385 62.300 -0.638 0.000 1.038 28 V CB -0.505 30.737 31.823 -0.968 0.000 0.651 28 V HN 0.120 nan 8.190 nan 0.000 0.450 29 F N -0.777 118.914 119.950 -0.432 0.000 2.219 29 F HA -0.044 4.483 4.527 0.000 0.000 0.294 29 F C 2.605 178.149 175.800 -0.427 0.000 1.086 29 F CA 0.821 58.581 58.000 -0.400 0.000 1.330 29 F CB -0.618 38.068 39.000 -0.523 0.000 1.047 29 F HN 0.050 nan 8.300 nan 0.000 0.495 30 Q N 0.407 120.108 119.800 -0.166 0.000 2.119 30 Q HA -0.043 4.298 4.340 0.000 0.000 0.201 30 Q C 2.163 178.029 176.000 -0.223 0.000 0.972 30 Q CA 1.225 56.935 55.803 -0.154 0.000 0.847 30 Q CB -0.451 28.255 28.738 -0.052 0.000 0.903 30 Q HN 0.451 nan 8.270 nan 0.000 0.433 31 L N -0.131 120.968 121.223 -0.206 0.000 2.592 31 L HA 0.093 4.433 4.340 0.000 0.000 0.227 31 L C -0.224 176.623 176.870 -0.039 0.000 1.127 31 L CA -0.137 54.645 54.840 -0.098 0.000 0.884 31 L CB -0.246 41.763 42.059 -0.083 0.000 1.065 31 L HN 0.313 nan 8.230 nan 0.000 0.457 32 H N 0.488 119.520 119.070 -0.064 0.000 2.626 32 H HA -0.195 4.361 4.556 0.000 0.000 0.317 32 H C -0.320 174.947 175.328 -0.103 0.000 1.140 32 H CA 0.769 56.777 56.048 -0.067 0.000 1.134 32 H CB -1.299 28.457 29.762 -0.011 0.000 1.486 32 H HN 0.354 nan 8.280 nan 0.000 0.417 33 D N 0.647 120.977 120.400 -0.117 0.000 2.402 33 D HA 0.196 4.836 4.640 0.000 0.000 0.252 33 D C -1.925 174.267 176.300 -0.182 0.000 1.294 33 D CA -1.831 52.105 54.000 -0.107 0.000 0.948 33 D CB 1.320 42.069 40.800 -0.084 0.000 1.202 33 D HN 0.028 nan 8.370 nan 0.000 0.561 34 P HA 0.159 nan 4.420 nan 0.000 0.255 34 P C 1.003 178.238 177.300 -0.108 0.000 1.301 34 P CA -0.021 62.975 63.100 -0.173 0.000 0.817 34 P CB 0.406 32.039 31.700 -0.111 0.000 1.259 35 A N 1.465 124.234 122.820 -0.085 0.000 1.948 35 A HA -0.126 4.194 4.320 0.000 0.000 0.220 35 A C 2.326 179.881 177.584 -0.048 0.000 1.177 35 A CA 2.048 54.054 52.037 -0.053 0.000 0.636 35 A CB -1.394 17.580 19.000 -0.044 0.000 0.815 35 A HN 0.273 nan 8.150 nan 0.000 0.449 36 A N -0.732 122.046 122.820 -0.071 0.000 2.168 36 A HA 0.175 4.495 4.320 0.000 0.000 0.215 36 A C 2.010 179.576 177.584 -0.030 0.000 1.152 36 A CA 0.966 52.972 52.037 -0.052 0.000 0.716 36 A CB -0.517 18.442 19.000 -0.068 0.000 0.794 36 A HN 0.487 nan 8.150 nan 0.000 0.465 37 L N -0.351 120.849 121.223 -0.038 0.000 2.012 37 L HA -0.146 4.194 4.340 0.000 0.000 0.210 37 L C -0.410 176.506 176.870 0.076 0.000 1.073 37 L CA 1.671 56.525 54.840 0.023 0.000 0.748 37 L CB -1.443 40.649 42.059 0.055 0.000 0.891 37 L HN 0.220 nan 8.230 nan 0.000 0.431 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.215 178.549 177.300 0.057 0.000 1.150 38 P CA 1.429 64.569 63.100 0.066 0.000 0.837 38 P CB -0.132 31.593 31.700 0.043 0.000 0.786 39 E N -0.024 120.199 120.200 0.038 0.000 2.347 39 E HA -0.095 4.255 4.350 0.000 0.000 0.196 39 E C 1.540 178.162 176.600 0.037 0.000 1.008 39 E CA 0.772 57.191 56.400 0.031 0.000 0.852 39 E CB -0.880 28.830 29.700 0.017 0.000 0.783 39 E HN 0.268 nan 8.360 nan 0.000 0.505 40 L N 0.729 121.983 121.223 0.052 0.000 2.529 40 L HA 0.285 4.625 4.340 0.000 0.000 0.223 40 L C 0.888 177.803 176.870 0.075 0.000 1.113 40 L CA 0.059 54.932 54.840 0.056 0.000 0.861 40 L CB 0.171 42.271 42.059 0.069 0.000 1.012 40 L HN 0.095 nan 8.230 nan 0.000 0.461 41 I N 0.195 120.828 120.570 0.104 0.000 2.378 41 I HA 0.366 4.536 4.170 0.000 0.000 0.291 41 I C 0.481 176.655 176.117 0.095 0.000 0.992 41 I CA -0.613 60.772 61.300 0.141 0.000 1.154 41 I CB 1.738 39.872 38.000 0.223 0.000 1.315 41 I HN -0.107 nan 8.210 nan 0.000 0.448 42 A N 4.773 127.641 122.820 0.081 0.000 2.425 42 A HA 0.075 4.395 4.320 0.000 0.000 0.242 42 A C 1.345 178.961 177.584 0.054 0.000 1.077 42 A CA -0.057 52.014 52.037 0.056 0.000 0.781 42 A CB 0.296 19.323 19.000 0.045 0.000 1.020 42 A HN 0.931 nan 8.150 nan 0.000 0.494 43 E N 0.430 120.653 120.200 0.039 0.000 2.097 43 E HA -0.208 4.143 4.350 0.000 0.000 0.196 43 E C 0.724 177.342 176.600 0.030 0.000 1.000 43 E CA 1.828 58.248 56.400 0.033 0.000 0.804 43 E CB 0.006 29.721 29.700 0.024 0.000 0.740 43 E HN 0.820 nan 8.360 nan 0.000 0.454 44 E N 0.063 120.280 120.200 0.028 0.000 2.423 44 E HA 0.079 4.429 4.350 0.000 0.000 0.198 44 E C -0.416 176.200 176.600 0.027 0.000 1.038 44 E CA -0.624 55.790 56.400 0.022 0.000 1.011 44 E CB 0.237 29.948 29.700 0.017 0.000 1.118 44 E HN 0.160 nan 8.360 nan 0.000 0.451 45 C N 1.245 120.569 119.300 0.040 0.000 2.611 45 C HA 0.096 4.556 4.460 0.000 0.000 0.416 45 C C 0.449 175.452 174.990 0.023 0.000 1.366 45 C CA -0.157 58.891 59.018 0.050 0.000 1.761 45 C CB -0.364 27.431 27.740 0.093 0.000 2.619 45 C HN 0.103 nan 8.230 nan 0.000 0.606 46 V N 7.815 127.740 119.914 0.019 0.000 2.540 46 V HA 0.485 4.605 4.120 0.000 0.000 0.302 46 V C -0.001 176.083 176.094 -0.017 0.000 1.035 46 V CA -0.328 61.970 62.300 -0.004 0.000 0.873 46 V CB 1.723 33.547 31.823 0.002 0.000 0.992 46 V HN 0.722 nan 8.190 nan 0.000 0.428 47 I N 3.585 124.118 120.570 -0.061 0.000 2.377 47 I HA 0.427 4.597 4.170 0.000 0.000 0.293 47 I C 0.044 176.156 176.117 -0.009 0.000 0.987 47 I CA -0.387 60.862 61.300 -0.085 0.000 1.185 47 I CB 1.667 39.480 38.000 -0.311 0.000 1.341 47 I HN 0.613 nan 8.210 nan 0.000 0.455 48 E N 5.421 125.612 120.200 -0.016 0.000 2.073 48 E HA 0.194 4.544 4.350 0.000 0.000 0.269 48 E C -0.534 176.027 176.600 -0.065 0.000 0.917 48 E CA -0.608 55.767 56.400 -0.042 0.000 0.757 48 E CB 1.099 30.761 29.700 -0.065 0.000 1.111 48 E HN 0.437 nan 8.360 nan 0.000 0.410 49 N N 1.328 120.019 118.700 -0.015 0.000 2.340 49 N HA -0.049 4.692 4.740 0.000 0.000 0.236 49 N C 1.163 176.630 175.510 -0.071 0.000 1.296 49 N CA 0.552 53.598 53.050 -0.007 0.000 0.896 49 N CB 1.024 39.555 38.487 0.073 0.000 1.127 49 N HN 0.457 nan 8.380 nan 0.000 0.442 50 T N -2.049 112.493 114.554 -0.021 0.000 2.995 50 T HA 0.042 4.392 4.350 0.000 0.000 0.269 50 T C 0.974 175.670 174.700 -0.008 0.000 1.091 50 T CA 0.987 63.079 62.100 -0.014 0.000 1.128 50 T CB -0.342 68.589 68.868 0.106 0.000 0.891 50 T HN 0.351 nan 8.240 nan 0.000 0.492 51 V N -2.460 117.457 119.914 0.005 0.000 3.078 51 V HA 0.811 4.931 4.120 0.000 0.000 0.311 51 V C -3.322 172.777 176.094 0.008 0.000 1.138 51 V CA -3.012 59.296 62.300 0.013 0.000 1.007 51 V CB 2.462 34.304 31.823 0.031 0.000 1.045 51 V HN -0.072 nan 8.190 nan 0.000 0.432 52 P HA 0.516 nan 4.420 nan 0.000 0.287 52 P C -0.236 177.065 177.300 0.002 0.000 1.270 52 P CA -0.232 62.873 63.100 0.007 0.000 0.844 52 P CB 1.723 33.427 31.700 0.007 0.000 1.068 53 A N 4.249 127.076 122.820 0.011 0.000 2.547 53 A HA 0.166 4.486 4.320 0.000 0.000 0.233 53 A C -0.726 176.863 177.584 0.008 0.000 1.067 53 A CA -0.391 51.654 52.037 0.013 0.000 0.763 53 A CB -1.281 17.732 19.000 0.022 0.000 1.007 53 A HN 0.534 nan 8.150 nan 0.000 0.506 54 P HA -0.014 nan 4.420 nan 0.000 0.224 54 P C 0.095 177.403 177.300 0.014 0.000 1.157 54 P CA 1.033 64.142 63.100 0.014 0.000 0.799 54 P CB 0.283 31.991 31.700 0.012 0.000 0.809 55 D N -0.631 119.768 120.400 -0.001 0.000 2.388 55 D HA 0.201 4.842 4.640 0.000 0.000 0.208 55 D C 1.058 177.335 176.300 -0.038 0.000 1.035 55 D CA 0.966 54.960 54.000 -0.010 0.000 0.875 55 D CB 0.350 41.141 40.800 -0.015 0.000 0.984 55 D HN 0.186 nan 8.370 nan 0.000 0.508 56 G N 1.035 109.810 108.800 -0.042 0.000 2.722 56 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 56 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 56 G C -0.035 174.834 174.900 -0.053 0.000 1.282 56 G CA -0.447 44.619 45.100 -0.057 0.000 0.817 56 G HN 0.404 nan 8.290 nan 0.000 0.605 57 A N 2.101 124.895 122.820 -0.042 0.000 2.371 57 A HA 0.777 5.098 4.320 0.000 0.000 0.257 57 A C 0.833 178.339 177.584 -0.129 0.000 1.089 57 A CA 0.597 52.578 52.037 -0.093 0.000 0.794 57 A CB 0.676 19.626 19.000 -0.084 0.000 1.029 57 A HN 1.185 nan 8.150 nan 0.000 0.488 58 R N 0.997 121.353 120.500 -0.241 0.000 2.589 58 R HA 0.476 4.817 4.340 0.000 0.000 0.293 58 R C -1.206 174.832 176.300 -0.437 0.000 0.963 58 R CA -0.483 55.495 56.100 -0.204 0.000 0.905 58 R CB 0.713 30.936 30.300 -0.128 0.000 1.144 58 R HN 0.943 nan 8.270 nan 0.000 0.459 59 H N 1.551 120.555 119.070 -0.110 0.000 2.589 59 H HA 0.524 5.080 4.556 0.000 0.000 0.351 59 H C -1.088 174.175 175.328 -0.108 0.000 1.074 59 H CA -0.769 55.206 56.048 -0.122 0.000 1.203 59 H CB 2.152 31.802 29.762 -0.185 0.000 1.558 59 H HN 0.688 nan 8.280 nan 0.000 0.522 60 A N 1.913 124.732 122.820 -0.001 0.000 2.393 60 A HA 0.722 5.042 4.320 0.000 0.000 0.306 60 A C 0.192 177.776 177.584 0.000 0.000 1.050 60 A CA -0.169 51.862 52.037 -0.009 0.000 0.724 60 A CB 1.552 20.539 19.000 -0.022 0.000 1.248 60 A HN 1.022 nan 8.150 nan 0.000 0.424 61 G N 0.795 109.598 108.800 0.005 0.000 2.692 61 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 61 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 61 G C 0.503 175.416 174.900 0.022 0.000 1.243 61 G CA 0.208 45.316 45.100 0.014 0.000 0.782 61 G HN 1.273 nan 8.290 nan 0.000 0.625 62 R N 0.452 120.973 120.500 0.036 0.000 2.103 62 R HA -0.177 4.163 4.340 0.000 0.000 0.242 62 R C 2.533 178.862 176.300 0.049 0.000 1.142 62 R CA 2.461 58.595 56.100 0.056 0.000 0.960 62 R CB -0.293 30.041 30.300 0.058 0.000 0.858 62 R HN 0.752 nan 8.270 nan 0.000 0.439 63 Q N -0.238 119.582 119.800 0.034 0.000 2.020 63 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 63 Q C 1.974 177.987 176.000 0.022 0.000 0.982 63 Q CA 1.937 57.758 55.803 0.030 0.000 0.838 63 Q CB -0.208 28.543 28.738 0.023 0.000 0.899 63 Q HN 0.482 nan 8.270 nan 0.000 0.423 64 A N 0.049 122.878 122.820 0.015 0.000 1.908 64 A HA -0.212 4.108 4.320 0.000 0.000 0.218 64 A C 2.349 179.896 177.584 -0.061 0.000 1.181 64 A CA 1.563 53.608 52.037 0.012 0.000 0.627 64 A CB -1.022 18.006 19.000 0.046 0.000 0.818 64 A HN 0.654 nan 8.150 nan 0.000 0.445 65 C N -1.450 117.800 119.300 -0.083 0.000 2.453 65 C HA -0.026 4.434 4.460 0.000 0.000 0.277 65 C C 2.726 177.683 174.990 -0.056 0.000 1.262 65 C CA 0.862 59.737 59.018 -0.238 0.000 1.718 65 C CB -1.234 26.401 27.740 -0.176 0.000 2.031 65 C HN 0.455 nan 8.230 nan 0.000 0.480 66 V N 0.753 120.727 119.914 0.099 0.000 2.332 66 V HA -0.315 3.805 4.120 0.000 0.000 0.248 66 V C 2.512 178.665 176.094 0.098 0.000 1.055 66 V CA 2.332 64.728 62.300 0.160 0.000 1.038 66 V CB -0.906 30.983 31.823 0.111 0.000 0.651 66 V HN 0.636 nan 8.190 nan 0.000 0.450 67 Q N -0.707 119.112 119.800 0.032 0.000 2.084 67 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 67 Q C 2.228 178.226 176.000 -0.002 0.000 0.978 67 Q CA 2.064 57.877 55.803 0.017 0.000 0.844 67 Q CB -0.166 28.576 28.738 0.008 0.000 0.898 67 Q HN 0.567 nan 8.270 nan 0.000 0.426 68 L N -0.351 120.813 121.223 -0.099 0.000 2.005 68 L HA -0.146 4.194 4.340 0.000 0.000 0.207 68 L C 1.929 178.800 176.870 0.002 0.000 1.072 68 L CA 1.702 56.429 54.840 -0.189 0.000 0.744 68 L CB -0.740 40.978 42.059 -0.568 0.000 0.895 68 L HN 0.394 nan 8.230 nan 0.000 0.433 69 W N -0.431 120.877 121.300 0.013 0.000 2.363 69 W HA -0.124 4.536 4.660 0.000 0.000 0.296 69 W C 3.030 179.564 176.519 0.024 0.000 1.212 69 W CA 1.260 58.668 57.345 0.105 0.000 1.260 69 W CB -1.421 28.142 29.460 0.171 0.000 1.131 69 W HN 0.343 nan 8.180 nan 0.000 0.530 70 S N 0.249 116.066 115.700 0.195 0.000 2.359 70 S HA -0.159 4.312 4.470 0.000 0.000 0.224 70 S C 2.084 176.735 174.600 0.085 0.000 1.035 70 S CA 2.064 60.306 58.200 0.069 0.000 1.018 70 S CB -0.469 62.760 63.200 0.049 0.000 0.876 70 S HN 0.104 nan 8.310 nan 0.000 0.448 71 A N 1.257 124.135 122.820 0.097 0.000 1.902 71 A HA -0.027 4.293 4.320 0.000 0.000 0.217 71 A C 2.120 179.792 177.584 0.146 0.000 1.181 71 A CA 1.589 53.681 52.037 0.093 0.000 0.623 71 A CB -0.824 18.215 19.000 0.064 0.000 0.818 71 A HN 0.619 nan 8.150 nan 0.000 0.443 72 I N -0.205 120.489 120.570 0.206 0.000 2.163 72 I HA -0.308 3.862 4.170 0.000 0.000 0.243 72 I C 2.920 179.271 176.117 0.389 0.000 1.085 72 I CA 1.214 62.696 61.300 0.303 0.000 1.347 72 I CB -0.308 37.915 38.000 0.371 0.000 1.044 72 I HN 0.358 nan 8.210 nan 0.000 0.408 73 A N 0.121 123.130 122.820 0.315 0.000 2.015 73 A HA -0.169 4.151 4.320 0.000 0.000 0.219 73 A C 2.134 179.887 177.584 0.280 0.000 1.163 73 A CA 2.103 54.261 52.037 0.200 0.000 0.646 73 A CB -0.820 18.018 19.000 -0.270 0.000 0.806 73 A HN 0.540 nan 8.150 nan 0.000 0.448 74 T N -3.226 111.441 114.554 0.189 0.000 3.085 74 T HA 0.249 4.599 4.350 0.000 0.000 0.264 74 T C 0.456 175.211 174.700 0.091 0.000 1.019 74 T CA -0.130 62.048 62.100 0.129 0.000 0.910 74 T CB -0.222 68.683 68.868 0.062 0.000 1.059 74 T HN 0.429 nan 8.240 nan 0.000 0.542 75 Q N 2.708 122.591 119.800 0.137 0.000 2.286 75 Q HA 0.250 4.591 4.340 0.000 0.000 0.267 75 Q C -2.508 173.515 176.000 0.039 0.000 1.028 75 Q CA -2.020 53.841 55.803 0.096 0.000 0.901 75 Q CB 0.542 29.364 28.738 0.140 0.000 1.183 75 Q HN 0.175 nan 8.270 nan 0.000 0.392 76 P HA 0.025 nan 4.420 nan 0.000 0.266 76 P C 0.164 177.442 177.300 -0.036 0.000 1.195 76 P CA 0.909 63.983 63.100 -0.044 0.000 0.768 76 P CB 0.630 32.310 31.700 -0.033 0.000 0.838 77 G N 1.168 109.928 108.800 -0.068 0.000 2.162 77 G HA2 -0.197 3.764 3.960 0.000 0.000 0.260 77 G HA3 -0.197 3.764 3.960 0.000 0.000 0.260 77 G C 0.230 175.096 174.900 -0.056 0.000 0.976 77 G CA 0.442 45.507 45.100 -0.058 0.000 0.655 77 G HN 0.877 nan 8.290 nan 0.000 0.533 78 T N -2.383 112.151 114.554 -0.033 0.000 2.924 78 T HA 0.866 5.216 4.350 0.000 0.000 0.291 78 T C -0.353 174.402 174.700 0.093 0.000 1.045 78 T CA 0.036 62.106 62.100 -0.050 0.000 1.015 78 T CB 2.654 71.527 68.868 0.007 0.000 1.103 78 T HN 1.429 nan 8.240 nan 0.000 0.496 79 R N 0.312 120.822 120.500 0.016 0.000 2.728 79 R HA 0.611 4.951 4.340 0.000 0.000 0.274 79 R C -2.106 174.241 176.300 0.078 0.000 1.032 79 R CA -1.104 55.115 56.100 0.198 0.000 0.866 79 R CB 0.628 31.052 30.300 0.207 0.000 1.263 79 R HN 0.508 nan 8.270 nan 0.000 0.475 80 F N 0.463 120.567 119.950 0.257 0.000 2.520 80 F HA 0.414 4.941 4.527 0.000 0.000 0.322 80 F C -0.381 175.580 175.800 0.269 0.000 1.103 80 F CA -0.615 57.543 58.000 0.263 0.000 0.926 80 F CB 2.081 41.116 39.000 0.058 0.000 1.154 80 F HN 0.353 nan 8.300 nan 0.000 0.453 81 D N 3.361 124.079 120.400 0.530 0.000 2.193 81 D HA 0.378 5.018 4.640 0.000 0.000 0.244 81 D C -0.391 176.139 176.300 0.383 0.000 1.064 81 D CA -0.223 54.018 54.000 0.402 0.000 0.845 81 D CB 1.978 43.029 40.800 0.417 0.000 1.148 81 D HN 0.321 nan 8.370 nan 0.000 0.464 82 L N 2.293 123.683 121.223 0.279 0.000 2.290 82 L HA 0.186 4.526 4.340 0.000 0.000 0.284 82 L C 1.605 178.595 176.870 0.201 0.000 1.078 82 L CA -0.163 54.825 54.840 0.246 0.000 0.815 82 L CB 1.068 43.231 42.059 0.174 0.000 1.162 82 L HN 0.351 nan 8.230 nan 0.000 0.435 83 E N 1.979 122.295 120.200 0.193 0.000 2.075 83 E HA 0.063 4.413 4.350 0.000 0.000 0.190 83 E C 0.152 176.814 176.600 0.105 0.000 0.969 83 E CA 0.503 56.980 56.400 0.129 0.000 0.815 83 E CB 0.597 30.353 29.700 0.093 0.000 0.776 83 E HN 0.554 nan 8.360 nan 0.000 0.457 84 E N 0.126 120.393 120.200 0.111 0.000 2.451 84 E HA 0.153 4.503 4.350 0.000 0.000 0.295 84 E C -1.688 174.990 176.600 0.129 0.000 0.966 84 E CA -0.217 56.248 56.400 0.107 0.000 0.808 84 E CB 1.900 31.651 29.700 0.085 0.000 1.242 84 E HN -0.122 nan 8.360 nan 0.000 0.412 85 T N 3.866 118.500 114.554 0.133 0.000 2.770 85 T HA 0.433 4.783 4.350 0.000 0.000 0.283 85 T C -1.111 173.690 174.700 0.169 0.000 0.988 85 T CA -0.384 61.797 62.100 0.134 0.000 0.957 85 T CB 0.135 69.061 68.868 0.097 0.000 0.930 85 T HN 0.315 nan 8.240 nan 0.000 0.443 86 F N 4.626 124.595 119.950 0.032 0.000 2.467 86 F HA 0.698 5.226 4.527 0.001 0.000 0.336 86 F C -1.077 174.739 175.800 0.028 0.000 1.123 86 F CA -0.900 57.116 58.000 0.028 0.000 0.964 86 F CB 0.978 39.987 39.000 0.014 0.000 1.136 86 F HN 0.275 nan 8.300 nan 0.000 0.447 87 V N 5.050 124.477 119.914 -0.813 0.000 2.555 87 V HA 0.891 5.011 4.120 0.000 0.000 0.302 87 V C -0.656 174.990 176.094 -0.747 0.000 1.038 87 V CA -0.648 61.302 62.300 -0.584 0.000 0.887 87 V CB 1.478 33.137 31.823 -0.273 0.000 0.991 87 V HN 1.014 nan 8.190 nan 0.000 0.434 88 A N 3.114 125.693 122.820 -0.402 0.000 2.497 88 A HA 0.798 5.118 4.320 0.000 0.000 0.280 88 A C 0.362 177.916 177.584 -0.050 0.000 1.065 88 A CA 0.258 52.199 52.037 -0.160 0.000 0.781 88 A CB 0.986 19.945 19.000 -0.068 0.000 1.289 88 A HN 2.065 nan 8.150 nan 0.000 0.415 89 G N 2.015 110.801 108.800 -0.024 0.000 2.561 89 G HA2 -0.275 3.686 3.960 0.000 0.000 0.289 89 G HA3 -0.275 3.686 3.960 0.000 0.000 0.289 89 G C 0.253 175.134 174.900 -0.030 0.000 1.169 89 G CA 0.711 45.804 45.100 -0.012 0.000 0.980 89 G HN 0.734 nan 8.290 nan 0.000 0.550 90 D N 2.152 122.541 120.400 -0.019 0.000 2.342 90 D HA 0.217 4.857 4.640 0.000 0.000 0.221 90 D C 1.299 177.583 176.300 -0.026 0.000 1.101 90 D CA 0.435 54.422 54.000 -0.022 0.000 0.837 90 D CB 0.182 40.976 40.800 -0.010 0.000 0.938 90 D HN 0.349 nan 8.370 nan 0.000 0.508 91 R N 0.050 120.531 120.500 -0.031 0.000 2.854 91 R HA 0.817 5.157 4.340 0.000 0.000 0.271 91 R C -0.756 175.514 176.300 -0.050 0.000 0.996 91 R CA -0.817 55.269 56.100 -0.024 0.000 0.961 91 R CB 2.522 32.825 30.300 0.007 0.000 1.182 91 R HN -0.088 nan 8.270 nan 0.000 0.479 92 A N 0.412 123.218 122.820 -0.023 0.000 2.594 92 A HA 0.598 4.919 4.320 0.000 0.000 0.295 92 A C -0.924 176.694 177.584 0.057 0.000 1.071 92 A CA -0.738 51.290 52.037 -0.016 0.000 0.685 92 A CB 1.972 20.944 19.000 -0.047 0.000 1.285 92 A HN 0.691 nan 8.150 nan 0.000 0.405 93 T N -0.855 113.774 114.554 0.125 0.000 2.829 93 T HA 0.757 5.107 4.350 0.000 0.000 0.280 93 T C -0.658 174.121 174.700 0.131 0.000 0.999 93 T CA -0.391 61.788 62.100 0.132 0.000 0.983 93 T CB 0.773 69.727 68.868 0.144 0.000 0.968 93 T HN 0.537 nan 8.240 nan 0.000 0.446 94 I N 2.472 123.120 120.570 0.131 0.000 2.448 94 I HA 0.394 4.564 4.170 0.000 0.000 0.281 94 I C 0.330 176.536 176.117 0.148 0.000 1.027 94 I CA -0.878 60.527 61.300 0.174 0.000 1.111 94 I CB 1.589 39.731 38.000 0.236 0.000 1.236 94 I HN 0.451 nan 8.210 nan 0.000 0.452 95 R N 6.786 127.329 120.500 0.073 0.000 2.357 95 R HA 0.524 4.864 4.340 0.000 0.000 0.296 95 R C -1.149 175.211 176.300 0.100 0.000 1.052 95 R CA -0.311 55.748 56.100 -0.069 0.000 0.988 95 R CB 1.485 31.747 30.300 -0.063 0.000 1.025 95 R HN 0.668 nan 8.270 nan 0.000 0.469 96 W N 1.524 122.890 121.300 0.110 0.000 3.075 96 W HA 0.498 5.158 4.660 0.000 0.000 0.334 96 W C -1.324 175.291 176.519 0.161 0.000 1.243 96 W CA -1.102 56.344 57.345 0.168 0.000 1.170 96 W CB 1.056 30.658 29.460 0.237 0.000 1.452 96 W HN 0.407 nan 8.180 nan 0.000 0.572 97 R N 2.000 122.860 120.500 0.600 0.000 2.439 97 R HA 0.354 4.694 4.340 0.000 0.000 0.310 97 R C -1.951 174.573 176.300 0.374 0.000 0.955 97 R CA -0.628 55.688 56.100 0.361 0.000 0.853 97 R CB 1.708 32.057 30.300 0.082 0.000 1.171 97 R HN 0.523 nan 8.270 nan 0.000 0.449 98 Y N 4.914 125.292 120.300 0.131 0.000 2.320 98 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 98 Y C -1.243 174.447 175.900 -0.349 0.000 1.055 98 Y CA -0.780 57.129 58.100 -0.318 0.000 1.143 98 Y CB 0.666 38.906 38.460 -0.367 0.000 1.193 98 Y HN 0.595 nan 8.280 nan 0.000 0.477 102 D N 0.068 120.469 120.400 0.002 0.000 2.349 102 D HA 0.354 4.994 4.640 0.000 0.000 0.224 102 D C 1.318 177.636 176.300 0.029 0.000 1.029 102 D CA 1.350 55.358 54.000 0.014 0.000 0.879 102 D CB -0.184 40.625 40.800 0.015 0.000 0.906 102 D HN 1.488 nan 8.370 nan 0.000 0.528 103 G N -0.422 108.407 108.800 0.049 0.000 2.195 103 G HA2 -0.282 3.679 3.960 0.000 0.000 0.246 103 G HA3 -0.282 3.679 3.960 0.000 0.000 0.246 103 G C 0.243 175.237 174.900 0.158 0.000 0.984 103 G CA -0.036 45.130 45.100 0.110 0.000 0.633 103 G HN 0.419 nan 8.290 nan 0.000 0.525 104 N N 0.765 119.503 118.700 0.063 0.000 2.408 104 N HA 0.637 5.377 4.740 0.000 0.000 0.260 104 N C 0.434 175.873 175.510 -0.119 0.000 1.242 104 N CA 0.734 53.782 53.050 -0.004 0.000 0.959 104 N CB 1.457 39.934 38.487 -0.017 0.000 1.201 104 N HN 0.820 nan 8.380 nan 0.000 0.511 105 S N -1.515 114.017 115.700 -0.280 0.000 2.661 105 S HA 0.712 5.183 4.470 0.000 0.000 0.285 105 S C -1.002 173.441 174.600 -0.263 0.000 1.138 105 S CA -0.779 57.118 58.200 -0.505 0.000 0.855 105 S CB 1.758 64.208 63.200 -1.251 0.000 1.136 105 S HN 0.325 nan 8.310 nan 0.000 0.484 106 V N 0.901 120.719 119.914 -0.159 0.000 2.851 106 V HA 0.582 4.702 4.120 0.000 0.000 0.307 106 V C -1.190 174.934 176.094 0.050 0.000 1.129 106 V CA -0.781 61.511 62.300 -0.013 0.000 0.932 106 V CB 2.093 33.977 31.823 0.102 0.000 1.024 106 V HN 1.047 nan 8.190 nan 0.000 0.426 107 R N 3.640 124.115 120.500 -0.042 0.000 2.490 107 R HA 0.767 5.107 4.340 0.000 0.000 0.278 107 R C 0.221 176.327 176.300 -0.323 0.000 1.069 107 R CA 0.274 56.305 56.100 -0.116 0.000 1.080 107 R CB 1.487 31.712 30.300 -0.126 0.000 1.030 107 R HN 0.980 nan 8.270 nan 0.000 0.491 108 G N -0.137 108.150 108.800 -0.856 0.000 2.663 108 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 108 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 108 G C -1.861 172.130 174.900 -1.516 0.000 1.372 108 G CA -0.407 43.867 45.100 -1.377 0.000 0.781 108 G HN 0.457 nan 8.290 nan 0.000 0.491 109 V N -0.219 119.114 119.914 -0.968 0.000 3.048 109 V HA 0.700 4.820 4.120 0.000 0.000 0.303 109 V C -1.774 174.369 176.094 0.082 0.000 1.214 109 V CA -1.071 60.957 62.300 -0.453 0.000 0.984 109 V CB 2.418 34.121 31.823 -0.201 0.000 1.054 109 V HN 0.730 nan 8.190 nan 0.000 0.430 110 N N 4.614 123.469 118.700 0.258 0.000 2.372 110 N HA 0.705 5.445 4.740 0.000 0.000 0.291 110 N C -0.660 174.963 175.510 0.188 0.000 1.024 110 N CA -0.371 52.865 53.050 0.311 0.000 0.873 110 N CB 1.830 40.512 38.487 0.325 0.000 1.206 110 N HN 0.626 nan 8.380 nan 0.000 0.486 114 V N 3.431 123.332 119.914 -0.021 0.000 2.713 114 V HA 0.573 4.694 4.120 0.000 0.000 0.307 114 V C -0.323 175.768 176.094 -0.005 0.000 1.052 114 V CA -0.506 61.783 62.300 -0.018 0.000 0.967 114 V CB 1.683 33.489 31.823 -0.028 0.000 1.019 114 V HN 0.761 nan 8.190 nan 0.000 0.459 115 Q N 1.354 121.154 119.800 0.000 0.000 2.295 115 Q HA 0.278 4.619 4.340 0.000 0.000 0.268 115 Q C -1.227 174.776 176.000 0.005 0.000 1.010 115 Q CA -0.538 55.267 55.803 0.003 0.000 0.856 115 Q CB 1.672 30.415 28.738 0.008 0.000 1.349 115 Q HN 0.839 nan 8.270 nan 0.000 0.412 116 D N 3.024 123.426 120.400 0.003 0.000 2.708 116 D HA -0.215 4.425 4.640 0.000 0.000 0.236 116 D C 0.627 176.929 176.300 0.003 0.000 1.146 116 D CA 1.927 55.929 54.000 0.004 0.000 0.662 116 D CB -1.165 39.639 40.800 0.007 0.000 1.059 116 D HN 1.132 nan 8.370 nan 0.000 0.428 117 G N -0.509 108.291 108.800 -0.001 0.000 2.162 117 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 117 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 117 G C 0.350 175.250 174.900 0.001 0.000 0.976 117 G CA 0.705 45.804 45.100 -0.002 0.000 0.655 117 G HN 0.549 nan 8.290 nan 0.000 0.533 118 R N -0.908 119.595 120.500 0.005 0.000 2.807 118 R HA 0.631 4.972 4.340 0.000 0.000 0.276 118 R C 0.097 176.403 176.300 0.010 0.000 0.979 118 R CA -1.175 54.933 56.100 0.013 0.000 0.928 118 R CB 1.435 31.752 30.300 0.028 0.000 1.191 118 R HN 0.166 nan 8.270 nan 0.000 0.471 119 I N 2.494 123.071 120.570 0.013 0.000 2.587 119 I HA -0.076 4.094 4.170 0.000 0.000 0.284 119 I C 1.547 177.697 176.117 0.055 0.000 1.134 119 I CA 0.112 61.417 61.300 0.009 0.000 1.410 119 I CB 0.847 38.840 38.000 -0.011 0.000 1.392 119 I HN 0.531 nan 8.210 nan 0.000 0.545 120 V N 1.552 121.490 119.914 0.040 0.000 3.523 120 V HA 0.342 4.462 4.120 0.000 0.000 0.255 120 V C 0.467 176.592 176.094 0.052 0.000 1.226 120 V CA 0.299 62.627 62.300 0.046 0.000 1.092 120 V CB -0.030 31.811 31.823 0.029 0.000 0.817 120 V HN 0.812 nan 8.190 nan 0.000 0.458 121 E N -0.196 120.036 120.200 0.055 0.000 2.321 121 E HA 0.731 5.081 4.350 0.000 0.000 0.281 121 E C -0.898 175.749 176.600 0.078 0.000 0.910 121 E CA 0.074 56.510 56.400 0.059 0.000 0.770 121 E CB 2.120 31.846 29.700 0.043 0.000 1.225 121 E HN 0.560 nan 8.360 nan 0.000 0.417 125 Y N -0.560 119.799 120.300 0.099 0.000 2.615 125 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 125 Y C 0.387 176.256 175.900 -0.052 0.000 1.089 125 Y CA -1.045 57.069 58.100 0.024 0.000 1.049 125 Y CB 2.525 40.972 38.460 -0.021 0.000 1.296 125 Y HN 0.819 nan 8.280 nan 0.000 0.470 126 V N -1.774 118.211 119.914 0.119 0.000 3.160 126 V HA 0.679 4.799 4.120 0.000 0.000 0.310 126 V C -1.034 175.061 176.094 0.001 0.000 1.181 126 V CA -1.603 60.704 62.300 0.012 0.000 1.047 126 V CB 1.895 33.773 31.823 0.092 0.000 1.068 126 V HN 0.506 nan 8.190 nan 0.000 0.441 127 K N 1.467 121.848 120.400 -0.032 0.000 2.326 127 K HA 0.563 4.883 4.320 0.000 0.000 0.275 127 K C 0.352 176.956 176.600 0.008 0.000 1.018 127 K CA 0.644 56.918 56.287 -0.021 0.000 0.962 127 K CB 1.157 33.634 32.500 -0.039 0.000 0.953 127 K HN 1.168 nan 8.250 nan 0.000 0.475 128 G N 0.000 108.806 108.800 0.009 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.112 45.100 0.019 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925