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 3djh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.340 177.300 0.066 0.000 1.155 1 P CA 0.000 63.105 63.100 0.007 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 M N 2.420 122.101 119.600 0.135 0.000 2.267 2 M HA 0.687 5.168 4.480 0.001 0.000 0.289 2 M C -2.082 174.382 176.300 0.274 0.000 1.043 2 M CA -0.655 54.747 55.300 0.171 0.000 0.928 2 M CB 1.864 34.537 32.600 0.121 0.000 1.613 2 M HN 0.400 nan 8.290 nan 0.000 0.450 3 F N 6.203 126.195 119.950 0.071 0.000 2.493 3 F HA 0.713 5.241 4.527 0.001 0.000 0.329 3 F C -1.879 173.966 175.800 0.074 0.000 1.126 3 F CA -0.779 57.254 58.000 0.055 0.000 0.937 3 F CB 1.148 40.142 39.000 -0.009 0.000 1.146 3 F HN 0.500 nan 8.300 nan 0.000 0.442 4 I N 6.744 126.936 120.570 -0.630 0.000 2.465 4 I HA 0.517 4.688 4.170 0.001 0.000 0.291 4 I C -0.993 174.620 176.117 -0.840 0.000 1.014 4 I CA -0.991 59.984 61.300 -0.542 0.000 1.093 4 I CB 1.882 39.747 38.000 -0.225 0.000 1.267 4 I HN 0.422 nan 8.210 nan 0.000 0.431 5 V N 7.081 126.634 119.914 -0.601 0.000 2.444 5 V HA 0.563 4.683 4.120 0.001 0.000 0.294 5 V C -1.010 174.954 176.094 -0.216 0.000 1.022 5 V CA -0.312 61.772 62.300 -0.360 0.000 0.850 5 V CB 1.525 33.265 31.823 -0.139 0.000 0.992 5 V HN 0.766 nan 8.190 nan 0.000 0.426 6 N N 4.226 122.837 118.700 -0.148 0.000 2.408 6 N HA 0.497 5.237 4.740 0.001 0.000 0.280 6 N C -0.803 174.684 175.510 -0.039 0.000 1.002 6 N CA -0.222 52.770 53.050 -0.097 0.000 0.907 6 N CB 2.088 40.527 38.487 -0.079 0.000 1.161 6 N HN 0.744 nan 8.380 nan 0.000 0.488 7 T N 0.083 114.621 114.554 -0.027 0.000 2.894 7 T HA 0.168 4.518 4.350 0.001 0.000 0.309 7 T C 0.438 175.132 174.700 -0.011 0.000 1.208 7 T CA -0.711 61.382 62.100 -0.012 0.000 1.016 7 T CB 0.820 69.683 68.868 -0.009 0.000 1.192 7 T HN 0.574 nan 8.240 nan 0.000 0.491 8 N N 2.171 120.866 118.700 -0.008 0.000 2.467 8 N HA 0.027 4.768 4.740 0.001 0.000 0.184 8 N C 0.526 176.026 175.510 -0.016 0.000 1.106 8 N CA 0.097 53.142 53.050 -0.008 0.000 0.892 8 N CB -0.450 38.036 38.487 -0.002 0.000 0.969 8 N HN 0.329 nan 8.380 nan 0.000 0.454 9 V N 3.327 123.226 119.914 -0.025 0.000 2.694 9 V HA 0.087 4.207 4.120 0.001 0.000 0.306 9 V C -1.779 174.298 176.094 -0.027 0.000 1.054 9 V CA -0.904 61.375 62.300 -0.034 0.000 1.161 9 V CB 0.527 32.318 31.823 -0.053 0.000 0.916 9 V HN 0.242 nan 8.190 nan 0.000 0.490 10 P HA 0.159 nan 4.420 nan 0.000 0.274 10 P C 0.388 177.677 177.300 -0.019 0.000 1.231 10 P CA -0.512 62.577 63.100 -0.018 0.000 0.790 10 P CB 0.833 32.524 31.700 -0.016 0.000 0.951 11 R N 3.314 123.810 120.500 -0.007 0.000 2.103 11 R HA -0.196 4.145 4.340 0.001 0.000 0.242 11 R C 2.047 178.343 176.300 -0.007 0.000 1.142 11 R CA 2.505 58.606 56.100 0.001 0.000 0.960 11 R CB -1.734 28.574 30.300 0.012 0.000 0.858 11 R HN 0.524 nan 8.270 nan 0.000 0.439 12 A N -0.771 122.043 122.820 -0.010 0.000 2.070 12 A HA -0.058 4.262 4.320 0.001 0.000 0.220 12 A C 1.957 179.525 177.584 -0.026 0.000 1.159 12 A CA 1.707 53.736 52.037 -0.012 0.000 0.656 12 A CB -0.365 18.629 19.000 -0.010 0.000 0.800 12 A HN 0.426 nan 8.150 nan 0.000 0.453 13 S N -0.695 114.981 115.700 -0.040 0.000 2.593 13 S HA 0.154 4.625 4.470 0.001 0.000 0.217 13 S C 0.381 174.917 174.600 -0.107 0.000 0.966 13 S CA -0.100 58.061 58.200 -0.065 0.000 0.914 13 S CB 0.034 63.195 63.200 -0.065 0.000 0.776 13 S HN 0.229 nan 8.310 nan 0.000 0.523 14 V N 5.394 125.251 119.914 -0.095 0.000 2.408 14 V HA 0.229 4.349 4.120 0.001 0.000 0.267 14 V C -1.948 174.095 176.094 -0.085 0.000 1.047 14 V CA -1.880 60.334 62.300 -0.143 0.000 0.937 14 V CB 0.251 32.045 31.823 -0.047 0.000 0.999 14 V HN 0.202 nan 8.190 nan 0.000 0.472 15 P HA 0.220 nan 4.420 nan 0.000 0.274 15 P C -0.563 176.772 177.300 0.059 0.000 1.231 15 P CA -0.588 62.495 63.100 -0.028 0.000 0.790 15 P CB 0.699 32.375 31.700 -0.040 0.000 0.951 16 D N 0.676 121.108 120.400 0.054 0.000 2.525 16 D HA 0.234 4.875 4.640 0.001 0.000 0.235 16 D C 1.641 178.002 176.300 0.102 0.000 1.137 16 D CA 1.944 55.988 54.000 0.072 0.000 0.868 16 D CB -0.204 40.625 40.800 0.048 0.000 1.180 16 D HN 0.716 nan 8.370 nan 0.000 0.465 17 G N 1.752 110.620 108.800 0.114 0.000 2.176 17 G HA2 -0.372 3.589 3.960 0.001 0.000 0.253 17 G HA3 -0.372 3.589 3.960 0.001 0.000 0.253 17 G C 0.922 175.919 174.900 0.163 0.000 0.979 17 G CA 0.231 45.398 45.100 0.112 0.000 0.641 17 G HN 0.468 nan 8.290 nan 0.000 0.530 18 F N 1.306 121.276 119.950 0.034 0.000 2.126 18 F HA 0.125 4.652 4.527 0.001 0.000 0.299 18 F C 2.531 178.365 175.800 0.056 0.000 1.096 18 F CA 2.085 60.111 58.000 0.043 0.000 1.255 18 F CB -0.338 38.690 39.000 0.047 0.000 0.997 18 F HN 0.224 nan 8.300 nan 0.000 0.479 19 L N -1.216 120.015 121.223 0.014 0.000 2.083 19 L HA -0.215 4.125 4.340 0.001 0.000 0.209 19 L C 2.688 179.511 176.870 -0.078 0.000 1.083 19 L CA 1.508 56.304 54.840 -0.074 0.000 0.752 19 L CB -1.031 41.044 42.059 0.026 0.000 0.899 19 L HN 0.170 nan 8.230 nan 0.000 0.433 20 S N -0.368 115.316 115.700 -0.027 0.000 2.368 20 S HA -0.221 4.250 4.470 0.001 0.000 0.224 20 S C 1.927 176.500 174.600 -0.046 0.000 1.029 20 S CA 1.404 59.591 58.200 -0.020 0.000 0.988 20 S CB -0.029 63.177 63.200 0.010 0.000 0.838 20 S HN 0.426 nan 8.310 nan 0.000 0.462 21 E N 0.379 120.548 120.200 -0.052 0.000 2.077 21 E HA -0.132 4.219 4.350 0.001 0.000 0.193 21 E C 2.075 178.594 176.600 -0.136 0.000 0.989 21 E CA 1.222 57.587 56.400 -0.058 0.000 0.800 21 E CB -0.198 29.508 29.700 0.010 0.000 0.746 21 E HN 0.511 nan 8.360 nan 0.000 0.452 22 L N 0.280 121.342 121.223 -0.269 0.000 2.017 22 L HA -0.198 4.142 4.340 0.001 0.000 0.208 22 L C 2.689 179.464 176.870 -0.158 0.000 1.073 22 L CA 1.662 56.334 54.840 -0.281 0.000 0.745 22 L CB -0.657 41.186 42.059 -0.360 0.000 0.894 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 T N -0.876 113.616 114.554 -0.104 0.000 2.684 23 T HA -0.269 4.081 4.350 0.001 0.000 0.267 23 T C 1.895 176.564 174.700 -0.051 0.000 1.036 23 T CA 1.542 63.609 62.100 -0.054 0.000 1.148 23 T CB -0.228 68.624 68.868 -0.027 0.000 0.863 23 T HN 0.379 nan 8.240 nan 0.000 0.436 24 Q N 0.579 120.350 119.800 -0.048 0.000 2.050 24 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 24 Q C 2.650 178.625 176.000 -0.041 0.000 0.980 24 Q CA 1.323 57.106 55.803 -0.033 0.000 0.840 24 Q CB -0.149 28.576 28.738 -0.023 0.000 0.898 24 Q HN 0.598 nan 8.270 nan 0.000 0.424 25 Q N 0.068 119.832 119.800 -0.061 0.000 2.172 25 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 25 Q C 2.159 178.114 176.000 -0.074 0.000 0.964 25 Q CA 0.733 56.500 55.803 -0.059 0.000 0.855 25 Q CB 0.068 28.768 28.738 -0.063 0.000 0.918 25 Q HN 0.390 nan 8.270 nan 0.000 0.444 26 L N 0.251 121.405 121.223 -0.116 0.000 2.093 26 L HA -0.135 4.205 4.340 0.001 0.000 0.208 26 L C 2.528 179.346 176.870 -0.087 0.000 1.085 26 L CA 0.844 55.600 54.840 -0.141 0.000 0.755 26 L CB -0.553 41.400 42.059 -0.177 0.000 0.904 26 L HN 0.174 nan 8.230 nan 0.000 0.435 27 A N -0.263 122.524 122.820 -0.055 0.000 1.883 27 A HA -0.289 4.031 4.320 0.001 0.000 0.217 27 A C 2.219 179.791 177.584 -0.020 0.000 1.186 27 A CA 1.875 53.895 52.037 -0.030 0.000 0.624 27 A CB -0.510 18.482 19.000 -0.013 0.000 0.822 27 A HN 0.492 nan 8.150 nan 0.000 0.444 28 Q N -0.893 118.898 119.800 -0.015 0.000 2.079 28 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 28 Q C 2.446 178.459 176.000 0.021 0.000 0.974 28 Q CA 1.242 57.044 55.803 -0.001 0.000 0.840 28 Q CB -0.357 28.380 28.738 -0.003 0.000 0.898 28 Q HN 0.683 nan 8.270 nan 0.000 0.430 29 A N 0.969 123.812 122.820 0.038 0.000 1.898 29 A HA -0.172 4.149 4.320 0.001 0.000 0.216 29 A C 2.289 180.007 177.584 0.223 0.000 1.181 29 A CA 1.918 54.038 52.037 0.140 0.000 0.620 29 A CB -0.875 18.243 19.000 0.198 0.000 0.819 29 A HN 0.509 nan 8.150 nan 0.000 0.442 30 T N -4.551 110.064 114.554 0.101 0.000 3.067 30 T HA 0.367 4.717 4.350 0.001 0.000 0.257 30 T C 1.521 176.240 174.700 0.032 0.000 1.105 30 T CA 1.160 63.310 62.100 0.084 0.000 1.104 30 T CB -0.052 68.782 68.868 -0.057 0.000 0.925 30 T HN 1.721 nan 8.240 nan 0.000 0.498 31 G N 1.505 110.311 108.800 0.010 0.000 2.162 31 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 31 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 31 G C 0.057 174.931 174.900 -0.044 0.000 0.976 31 G CA 0.175 45.266 45.100 -0.015 0.000 0.655 31 G HN 0.598 nan 8.290 nan 0.000 0.533 32 K N 0.727 121.093 120.400 -0.057 0.000 2.098 32 K HA 0.484 4.804 4.320 0.001 0.000 0.261 32 K C -2.397 174.181 176.600 -0.037 0.000 0.987 32 K CA -2.070 54.160 56.287 -0.094 0.000 0.916 32 K CB 0.986 33.407 32.500 -0.131 0.000 1.039 32 K HN 0.039 nan 8.250 nan 0.000 0.455 33 P HA 0.051 nan 4.420 nan 0.000 0.269 33 P C -1.843 175.516 177.300 0.098 0.000 1.209 33 P CA -1.091 62.052 63.100 0.071 0.000 0.776 33 P CB 0.128 31.924 31.700 0.159 0.000 0.876 34 P HA -0.162 nan 4.420 nan 0.000 0.222 34 P C 1.098 178.424 177.300 0.044 0.000 1.147 34 P CA 1.413 64.537 63.100 0.039 0.000 0.790 34 P CB 0.074 31.786 31.700 0.020 0.000 0.780 35 Q N -1.247 118.584 119.800 0.051 0.000 2.297 35 Q HA -0.145 4.196 4.340 0.001 0.000 0.208 35 Q C 1.365 177.293 176.000 -0.119 0.000 0.981 35 Q CA 1.407 57.193 55.803 -0.030 0.000 0.876 35 Q CB -0.845 27.857 28.738 -0.061 0.000 0.921 35 Q HN 0.442 nan 8.270 nan 0.000 0.446 36 Y N -0.931 119.329 120.300 -0.067 0.000 2.458 36 Y HA 0.166 4.717 4.550 0.001 0.000 0.256 36 Y C 0.093 175.939 175.900 -0.089 0.000 1.159 36 Y CA -0.494 57.535 58.100 -0.118 0.000 1.261 36 Y CB 0.839 39.186 38.460 -0.188 0.000 1.119 36 Y HN -0.019 nan 8.280 nan 0.000 0.524 37 I N 1.103 121.714 120.570 0.069 0.000 2.331 37 I HA 0.412 4.582 4.170 0.001 0.000 0.292 37 I C 0.217 176.359 176.117 0.042 0.000 0.998 37 I CA -0.595 60.730 61.300 0.042 0.000 1.267 37 I CB 0.731 38.742 38.000 0.019 0.000 1.386 37 I HN -0.064 nan 8.210 nan 0.000 0.476 38 A N 7.072 129.928 122.820 0.060 0.000 2.350 38 A HA 0.819 5.140 4.320 0.001 0.000 0.324 38 A C -0.489 177.156 177.584 0.102 0.000 1.118 38 A CA -0.492 51.585 52.037 0.067 0.000 0.783 38 A CB 1.735 20.775 19.000 0.066 0.000 1.236 38 A HN 0.586 nan 8.150 nan 0.000 0.457 39 V N -0.082 119.891 119.914 0.098 0.000 2.876 39 V HA 0.791 4.912 4.120 0.001 0.000 0.312 39 V C -0.710 175.480 176.094 0.160 0.000 1.085 39 V CA -0.530 61.855 62.300 0.142 0.000 0.945 39 V CB 1.589 33.477 31.823 0.108 0.000 1.017 39 V HN 1.112 nan 8.190 nan 0.000 0.428 40 H N 1.635 120.711 119.070 0.009 0.000 3.083 40 H HA 0.735 5.292 4.556 0.001 0.000 0.339 40 H C -2.200 173.113 175.328 -0.025 0.000 1.020 40 H CA -0.553 55.489 56.048 -0.011 0.000 1.360 40 H CB 2.292 32.037 29.762 -0.030 0.000 1.811 40 H HN 0.724 nan 8.280 nan 0.000 0.493 41 V N 6.072 126.070 119.914 0.140 0.000 2.448 41 V HA 0.266 4.387 4.120 0.001 0.000 0.295 41 V C -0.375 175.721 176.094 0.002 0.000 1.025 41 V CA -0.724 61.604 62.300 0.046 0.000 0.859 41 V CB 1.683 33.627 31.823 0.202 0.000 0.988 41 V HN 0.530 nan 8.190 nan 0.000 0.431 42 V N 7.338 127.191 119.914 -0.102 0.000 2.289 42 V HA 0.380 4.500 4.120 0.001 0.000 0.272 42 V C -2.140 173.936 176.094 -0.031 0.000 1.026 42 V CA -1.349 60.905 62.300 -0.077 0.000 0.807 42 V CB 1.322 33.043 31.823 -0.170 0.000 1.044 42 V HN 0.708 nan 8.190 nan 0.000 0.443 43 P HA 0.363 nan 4.420 nan 0.000 0.284 43 P C -0.186 177.114 177.300 -0.001 0.000 1.292 43 P CA -0.069 63.032 63.100 0.001 0.000 0.800 43 P CB 0.773 32.478 31.700 0.009 0.000 1.188 44 D N -2.867 117.531 120.400 -0.003 0.000 2.945 44 D HA -0.112 4.529 4.640 0.001 0.000 0.225 44 D C -0.134 176.166 176.300 -0.000 0.000 1.158 44 D CA 0.989 54.988 54.000 -0.001 0.000 0.805 44 D CB -0.792 40.010 40.800 0.003 0.000 1.098 44 D HN 0.395 nan 8.370 nan 0.000 0.426 45 Q N -0.200 119.599 119.800 -0.002 0.000 2.299 45 Q HA 0.398 4.739 4.340 0.001 0.000 0.246 45 Q C 0.811 176.814 176.000 0.004 0.000 0.935 45 Q CA -0.249 55.554 55.803 -0.000 0.000 0.887 45 Q CB 0.947 29.682 28.738 -0.004 0.000 1.223 45 Q HN 0.346 nan 8.270 nan 0.000 0.439 46 L N 4.015 125.242 121.223 0.006 0.000 2.312 46 L HA 0.326 4.666 4.340 0.001 0.000 0.287 46 L C -0.042 176.836 176.870 0.013 0.000 1.091 46 L CA 0.135 54.980 54.840 0.009 0.000 0.846 46 L CB -0.293 41.771 42.059 0.008 0.000 1.219 46 L HN 0.421 nan 8.230 nan 0.000 0.439 47 M N 2.558 122.169 119.600 0.018 0.000 2.622 47 M HA 0.866 5.347 4.480 0.001 0.000 0.276 47 M C -0.907 175.415 176.300 0.038 0.000 1.265 47 M CA -0.534 54.783 55.300 0.029 0.000 0.850 47 M CB 2.485 35.108 32.600 0.039 0.000 1.720 47 M HN 0.362 nan 8.290 nan 0.000 0.465 48 A N 1.117 123.965 122.820 0.047 0.000 2.498 48 A HA 0.925 5.245 4.320 0.001 0.000 0.298 48 A C -2.209 175.432 177.584 0.095 0.000 1.075 48 A CA -0.519 51.555 52.037 0.061 0.000 0.714 48 A CB 1.625 20.644 19.000 0.031 0.000 1.299 48 A HN 0.768 nan 8.150 nan 0.000 0.407 49 F N 1.331 121.252 119.950 -0.049 0.000 2.536 49 F HA 0.548 5.076 4.527 0.001 0.000 0.322 49 F C 0.978 176.740 175.800 -0.063 0.000 1.144 49 F CA 0.364 58.314 58.000 -0.083 0.000 0.924 49 F CB 1.863 40.777 39.000 -0.142 0.000 1.181 49 F HN 1.507 nan 8.300 nan 0.000 0.438 50 G N 3.241 111.961 108.800 -0.133 0.000 2.203 50 G HA2 0.045 4.006 3.960 0.001 0.000 0.263 50 G HA3 0.045 4.006 3.960 0.001 0.000 0.263 50 G C 1.103 176.018 174.900 0.026 0.000 1.012 50 G CA 0.764 45.856 45.100 -0.013 0.000 0.749 50 G HN 2.244 nan 8.290 nan 0.000 0.512 51 G N -2.302 106.505 108.800 0.011 0.000 2.175 51 G HA2 0.150 4.111 3.960 0.001 0.000 0.244 51 G HA3 0.150 4.111 3.960 0.001 0.000 0.244 51 G C 0.601 175.519 174.900 0.030 0.000 0.982 51 G CA 1.333 46.442 45.100 0.015 0.000 0.641 51 G HN 2.514 nan 8.290 nan 0.000 0.527 52 S N -1.408 114.324 115.700 0.052 0.000 2.634 52 S HA 0.798 5.269 4.470 0.001 0.000 0.296 52 S C 0.230 174.860 174.600 0.050 0.000 1.104 52 S CA 0.361 58.587 58.200 0.044 0.000 0.920 52 S CB 2.215 65.439 63.200 0.039 0.000 1.111 52 S HN 0.535 nan 8.310 nan 0.000 0.493 53 S N 0.660 116.378 115.700 0.029 0.000 2.588 53 S HA 0.284 4.755 4.470 0.001 0.000 0.245 53 S C -0.347 174.257 174.600 0.007 0.000 1.021 53 S CA -0.439 57.775 58.200 0.023 0.000 1.006 53 S CB -0.243 62.967 63.200 0.016 0.000 0.830 53 S HN 0.721 nan 8.310 nan 0.000 0.468 54 E N 2.690 122.890 120.200 0.000 0.000 2.425 54 E HA 0.169 4.520 4.350 0.001 0.000 0.258 54 E C -2.552 174.028 176.600 -0.034 0.000 1.151 54 E CA -1.456 54.933 56.400 -0.020 0.000 0.958 54 E CB -0.281 29.402 29.700 -0.029 0.000 0.968 54 E HN 0.049 nan 8.360 nan 0.000 0.451 55 P HA -0.082 nan 4.420 nan 0.000 0.261 55 P C -0.785 176.459 177.300 -0.094 0.000 1.173 55 P CA 0.273 63.338 63.100 -0.059 0.000 0.760 55 P CB 0.177 31.840 31.700 -0.062 0.000 0.783 56 C N 1.308 120.560 119.300 -0.081 0.000 3.318 56 C HA 0.952 5.412 4.460 0.001 0.000 0.322 56 C C -1.131 173.823 174.990 -0.060 0.000 1.398 56 C CA -1.013 57.929 59.018 -0.128 0.000 1.339 56 C CB 1.241 28.930 27.740 -0.085 0.000 1.668 56 C HN 0.659 nan 8.230 nan 0.000 0.462 57 A N 0.891 123.678 122.820 -0.055 0.000 2.520 57 A HA 0.825 5.146 4.320 0.001 0.000 0.298 57 A C -1.568 176.055 177.584 0.064 0.000 1.051 57 A CA -0.461 51.582 52.037 0.009 0.000 0.690 57 A CB 1.051 20.064 19.000 0.022 0.000 1.281 57 A HN 1.087 nan 8.150 nan 0.000 0.402 58 L N 1.515 122.778 121.223 0.066 0.000 2.325 58 L HA 0.586 4.926 4.340 0.001 0.000 0.281 58 L C -0.793 176.086 176.870 0.015 0.000 1.004 58 L CA -0.492 54.408 54.840 0.101 0.000 0.823 58 L CB 1.516 43.640 42.059 0.109 0.000 1.236 58 L HN 0.797 nan 8.230 nan 0.000 0.415 59 C N 0.957 120.266 119.300 0.015 0.000 2.971 59 C HA 0.849 5.310 4.460 0.001 0.000 0.310 59 C C 0.025 174.963 174.990 -0.087 0.000 1.285 59 C CA -0.806 58.145 59.018 -0.112 0.000 1.593 59 C CB 2.082 29.788 27.740 -0.057 0.000 2.076 59 C HN 0.840 nan 8.230 nan 0.000 0.472 60 S N 0.595 116.208 115.700 -0.145 0.000 2.541 60 S HA 0.798 5.269 4.470 0.001 0.000 0.280 60 S C -1.436 173.188 174.600 0.040 0.000 1.112 60 S CA -0.570 57.611 58.200 -0.030 0.000 0.925 60 S CB 1.532 64.816 63.200 0.141 0.000 1.067 60 S HN 0.747 nan 8.310 nan 0.000 0.479 61 L N 2.535 123.764 121.223 0.010 0.000 2.343 61 L HA 0.635 4.976 4.340 0.001 0.000 0.278 61 L C -1.621 175.320 176.870 0.118 0.000 0.996 61 L CA -0.188 54.759 54.840 0.178 0.000 0.831 61 L CB 1.043 43.226 42.059 0.208 0.000 1.232 61 L HN 0.932 nan 8.230 nan 0.000 0.413 62 H N 2.553 121.756 119.070 0.221 0.000 2.459 62 H HA 0.798 5.355 4.556 0.001 0.000 0.332 62 H C -0.671 174.726 175.328 0.115 0.000 1.094 62 H CA -0.333 55.838 56.048 0.206 0.000 1.224 62 H CB 1.853 31.687 29.762 0.120 0.000 1.449 62 H HN 0.572 nan 8.280 nan 0.000 0.484 63 S N 2.327 118.149 115.700 0.202 0.000 2.541 63 S HA 0.415 4.886 4.470 0.001 0.000 0.271 63 S C -0.894 173.739 174.600 0.055 0.000 1.133 63 S CA -0.808 57.441 58.200 0.081 0.000 0.876 63 S CB 0.736 63.958 63.200 0.037 0.000 1.105 63 S HN 0.563 nan 8.310 nan 0.000 0.470 64 I N 4.526 125.077 120.570 -0.032 0.000 2.329 64 I HA 0.443 4.613 4.170 0.001 0.000 0.295 64 I C 1.199 177.288 176.117 -0.046 0.000 1.109 64 I CA 0.732 62.004 61.300 -0.046 0.000 1.297 64 I CB -0.444 37.476 38.000 -0.134 0.000 1.433 64 I HN 1.018 nan 8.210 nan 0.000 0.509 65 G N 5.810 114.610 108.800 0.000 0.000 2.750 65 G HA2 -0.260 3.701 3.960 0.001 0.000 0.228 65 G HA3 -0.260 3.701 3.960 0.001 0.000 0.228 65 G C 0.315 175.228 174.900 0.022 0.000 1.367 65 G CA -0.468 44.633 45.100 0.002 0.000 0.871 65 G HN 0.638 nan 8.290 nan 0.000 0.560 66 K N -2.257 118.159 120.400 0.025 0.000 3.160 66 K HA -0.169 4.152 4.320 0.001 0.000 0.280 66 K C 0.363 177.052 176.600 0.148 0.000 1.154 66 K CA 1.708 58.040 56.287 0.075 0.000 0.822 66 K CB -1.755 30.801 32.500 0.093 0.000 1.239 66 K HN 0.930 nan 8.250 nan 0.000 0.489 67 I N 0.170 120.788 120.570 0.080 0.000 2.465 67 I HA 0.694 4.865 4.170 0.001 0.000 0.291 67 I C 0.915 177.016 176.117 -0.026 0.000 1.014 67 I CA -0.143 61.197 61.300 0.066 0.000 1.093 67 I CB 1.813 39.867 38.000 0.089 0.000 1.267 67 I HN 0.268 nan 8.210 nan 0.000 0.431 68 G N 2.950 111.687 108.800 -0.105 0.000 2.349 68 G HA2 0.403 4.363 3.960 0.001 0.000 0.294 68 G HA3 0.403 4.363 3.960 0.001 0.000 0.294 68 G C 0.408 175.206 174.900 -0.171 0.000 1.380 68 G CA -0.086 44.945 45.100 -0.114 0.000 0.811 68 G HN 0.690 nan 8.290 nan 0.000 0.519 69 G N 0.045 108.767 108.800 -0.131 0.000 2.491 69 G HA2 0.125 4.086 3.960 0.001 0.000 0.218 69 G HA3 0.125 4.086 3.960 0.001 0.000 0.218 69 G C 2.000 176.797 174.900 -0.172 0.000 1.180 69 G CA 2.635 47.655 45.100 -0.133 0.000 0.774 69 G HN 1.607 nan 8.290 nan 0.000 0.562 70 A N -0.023 122.696 122.820 -0.169 0.000 1.897 70 A HA 0.019 4.339 4.320 0.001 0.000 0.215 70 A C 2.353 179.764 177.584 -0.289 0.000 1.181 70 A CA 1.818 53.744 52.037 -0.185 0.000 0.620 70 A CB -0.395 18.519 19.000 -0.144 0.000 0.821 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 Q N -0.170 119.413 119.800 -0.362 0.000 2.084 71 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 71 Q C 1.760 177.185 176.000 -0.959 0.000 0.978 71 Q CA 1.560 56.974 55.803 -0.649 0.000 0.844 71 Q CB -0.227 28.186 28.738 -0.542 0.000 0.898 71 Q HN 0.617 nan 8.270 nan 0.000 0.426 72 N N 0.436 118.739 118.700 -0.661 0.000 2.188 72 N HA -0.098 4.643 4.740 0.001 0.000 0.184 72 N C 1.510 176.761 175.510 -0.433 0.000 1.018 72 N CA 0.964 53.568 53.050 -0.744 0.000 0.858 72 N CB -0.145 37.870 38.487 -0.787 0.000 0.989 72 N HN 0.185 nan 8.380 nan 0.000 0.426 73 R N 0.111 120.436 120.500 -0.292 0.000 2.081 73 R HA -0.021 4.320 4.340 0.001 0.000 0.235 73 R C 2.265 178.484 176.300 -0.134 0.000 1.131 73 R CA 1.234 57.244 56.100 -0.149 0.000 0.960 73 R CB -0.401 29.828 30.300 -0.119 0.000 0.856 73 R HN 0.146 nan 8.270 nan 0.000 0.436 74 S N -0.186 115.371 115.700 -0.239 0.000 2.368 74 S HA -0.146 4.324 4.470 0.001 0.000 0.225 74 S C 1.749 176.303 174.600 -0.077 0.000 1.030 74 S CA 1.088 59.174 58.200 -0.190 0.000 0.999 74 S CB -0.190 62.844 63.200 -0.276 0.000 0.844 74 S HN 0.287 nan 8.310 nan 0.000 0.459 75 Y N 2.034 122.291 120.300 -0.073 0.000 2.224 75 Y HA -0.012 4.539 4.550 0.001 0.000 0.289 75 Y C 3.017 178.957 175.900 0.067 0.000 1.146 75 Y CA 0.837 58.930 58.100 -0.012 0.000 1.182 75 Y CB -1.227 37.249 38.460 0.027 0.000 0.983 75 Y HN 0.235 nan 8.280 nan 0.000 0.524 76 S N -0.272 115.576 115.700 0.247 0.000 2.368 76 S HA -0.180 4.291 4.470 0.001 0.000 0.224 76 S C 2.067 176.744 174.600 0.128 0.000 1.029 76 S CA 1.294 59.635 58.200 0.234 0.000 0.988 76 S CB -0.200 63.132 63.200 0.220 0.000 0.838 76 S HN 0.421 nan 8.310 nan 0.000 0.462 77 K N 0.875 121.320 120.400 0.075 0.000 2.026 77 K HA -0.114 4.206 4.320 0.001 0.000 0.208 77 K C 2.190 178.818 176.600 0.047 0.000 1.048 77 K CA 1.215 57.530 56.287 0.046 0.000 0.929 77 K CB -0.306 32.204 32.500 0.017 0.000 0.713 77 K HN 0.233 nan 8.250 nan 0.000 0.439 78 L N 1.456 122.710 121.223 0.052 0.000 1.989 78 L HA -0.162 4.179 4.340 0.001 0.000 0.211 78 L C 2.015 178.897 176.870 0.020 0.000 1.071 78 L CA 1.639 56.499 54.840 0.035 0.000 0.749 78 L CB -0.367 41.718 42.059 0.043 0.000 0.890 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.689 119.546 121.223 0.020 0.000 2.072 79 L HA -0.199 4.142 4.340 0.001 0.000 0.205 79 L C 2.586 179.500 176.870 0.073 0.000 1.079 79 L CA 1.068 55.898 54.840 -0.015 0.000 0.752 79 L CB -0.701 41.304 42.059 -0.089 0.000 0.906 79 L HN 0.369 nan 8.230 nan 0.000 0.436 80 C N 0.153 119.504 119.300 0.086 0.000 2.425 80 C HA -0.103 4.357 4.460 0.001 0.000 0.277 80 C C 2.914 177.939 174.990 0.058 0.000 1.280 80 C CA 0.850 59.913 59.018 0.075 0.000 1.744 80 C CB -1.574 26.204 27.740 0.063 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.431 109.261 108.800 0.050 0.000 2.446 81 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 81 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 81 G C 1.559 176.495 174.900 0.060 0.000 1.168 81 G CA 0.714 45.840 45.100 0.042 0.000 0.771 81 G HN 0.523 nan 8.290 nan 0.000 0.551 82 L N -0.142 121.132 121.223 0.085 0.000 2.056 82 L HA 0.022 4.362 4.340 0.001 0.000 0.207 82 L C 2.904 179.889 176.870 0.192 0.000 1.078 82 L CA 0.542 55.474 54.840 0.155 0.000 0.749 82 L CB -0.331 41.829 42.059 0.169 0.000 0.901 82 L HN 0.180 nan 8.230 nan 0.000 0.433 83 L N -0.714 120.612 121.223 0.172 0.000 2.093 83 L HA -0.178 4.163 4.340 0.001 0.000 0.208 83 L C 2.817 179.704 176.870 0.029 0.000 1.085 83 L CA 1.038 55.954 54.840 0.127 0.000 0.755 83 L CB -0.711 41.428 42.059 0.134 0.000 0.904 83 L HN 0.242 nan 8.230 nan 0.000 0.435 84 A N -0.013 122.822 122.820 0.025 0.000 1.873 84 A HA -0.229 4.092 4.320 0.001 0.000 0.215 84 A C 2.213 179.790 177.584 -0.011 0.000 1.186 84 A CA 1.768 53.802 52.037 -0.005 0.000 0.616 84 A CB -0.413 18.585 19.000 -0.003 0.000 0.823 84 A HN 0.361 nan 8.150 nan 0.000 0.442 85 E N -0.485 119.720 120.200 0.009 0.000 2.072 85 E HA -0.132 4.219 4.350 0.001 0.000 0.191 85 E C 2.163 178.750 176.600 -0.022 0.000 0.985 85 E CA 1.234 57.636 56.400 0.004 0.000 0.801 85 E CB 0.012 29.729 29.700 0.029 0.000 0.750 85 E HN 0.369 nan 8.360 nan 0.000 0.452 86 R N -0.587 119.888 120.500 -0.041 0.000 2.128 86 R HA 0.206 4.547 4.340 0.001 0.000 0.211 86 R C 1.909 178.058 176.300 -0.251 0.000 1.067 86 R CA 0.614 56.623 56.100 -0.152 0.000 1.010 86 R CB -0.080 30.084 30.300 -0.226 0.000 0.922 86 R HN 0.275 nan 8.270 nan 0.000 0.457 87 L N 0.890 121.981 121.223 -0.220 0.000 2.693 87 L HA 0.254 4.595 4.340 0.001 0.000 0.235 87 L C -0.184 176.619 176.870 -0.112 0.000 1.127 87 L CA -0.285 54.435 54.840 -0.199 0.000 0.914 87 L CB 0.287 42.224 42.059 -0.203 0.000 1.193 87 L HN -0.053 nan 8.230 nan 0.000 0.502 88 R N 0.476 120.926 120.500 -0.083 0.000 3.525 88 R HA -0.142 4.198 4.340 0.001 0.000 0.276 88 R C -0.520 175.743 176.300 -0.061 0.000 1.116 88 R CA 0.688 56.752 56.100 -0.061 0.000 0.745 88 R CB -3.068 27.198 30.300 -0.057 0.000 1.185 88 R HN 0.343 nan 8.270 nan 0.000 0.454 89 I N 0.332 120.866 120.570 -0.061 0.000 2.336 89 I HA 0.134 4.305 4.170 0.001 0.000 0.292 89 I C 1.117 177.187 176.117 -0.079 0.000 0.991 89 I CA -0.480 60.776 61.300 -0.074 0.000 1.227 89 I CB 1.733 39.692 38.000 -0.069 0.000 1.366 89 I HN 0.056 nan 8.210 nan 0.000 0.466 90 S N 7.173 122.811 115.700 -0.104 0.000 2.537 90 S HA 0.117 4.588 4.470 0.001 0.000 0.286 90 S C -1.422 173.100 174.600 -0.130 0.000 1.299 90 S CA -0.939 57.197 58.200 -0.106 0.000 1.067 90 S CB 0.777 63.905 63.200 -0.120 0.000 0.864 90 S HN 0.378 nan 8.310 nan 0.000 0.494 91 P HA -0.117 nan 4.420 nan 0.000 0.219 91 P C 0.716 177.949 177.300 -0.112 0.000 1.146 91 P CA 1.053 64.114 63.100 -0.066 0.000 0.808 91 P CB -0.036 31.652 31.700 -0.020 0.000 0.779 92 D N -1.310 119.006 120.400 -0.140 0.000 2.363 92 D HA -0.103 4.538 4.640 0.001 0.000 0.226 92 D C 0.939 176.949 176.300 -0.484 0.000 1.020 92 D CA 0.502 54.400 54.000 -0.170 0.000 0.892 92 D CB -0.560 40.195 40.800 -0.076 0.000 0.900 92 D HN 0.180 nan 8.370 nan 0.000 0.531 93 R N -0.056 120.038 120.500 -0.676 0.000 2.662 93 R HA 0.330 4.671 4.340 0.001 0.000 0.396 93 R C -0.843 174.834 176.300 -1.038 0.000 1.096 93 R CA -0.262 55.005 56.100 -1.388 0.000 1.081 93 R CB 1.494 31.305 30.300 -0.814 0.000 1.382 93 R HN -0.010 nan 8.270 nan 0.000 0.580 94 V N 1.375 120.938 119.914 -0.585 0.000 2.531 94 V HA 0.378 4.498 4.120 0.001 0.000 0.301 94 V C -1.045 175.089 176.094 0.066 0.000 1.034 94 V CA -0.895 61.300 62.300 -0.175 0.000 0.865 94 V CB 1.771 33.574 31.823 -0.033 0.000 0.995 94 V HN 0.080 nan 8.190 nan 0.000 0.424 95 Y N 4.449 124.862 120.300 0.188 0.000 2.377 95 Y HA 0.689 5.240 4.550 0.002 0.000 0.339 95 Y C 0.029 175.963 175.900 0.056 0.000 1.011 95 Y CA -1.760 56.433 58.100 0.156 0.000 1.093 95 Y CB 1.877 40.444 38.460 0.178 0.000 1.201 95 Y HN 0.447 nan 8.280 nan 0.000 0.455 96 I N 3.497 124.158 120.570 0.152 0.000 2.439 96 I HA 0.310 4.480 4.170 0.001 0.000 0.285 96 I C -0.735 175.175 176.117 -0.345 0.000 1.021 96 I CA -0.540 60.698 61.300 -0.104 0.000 1.091 96 I CB 1.260 39.156 38.000 -0.172 0.000 1.242 96 I HN 0.533 nan 8.210 nan 0.000 0.439 97 N N 5.573 124.083 118.700 -0.316 0.000 2.444 97 N HA 0.355 5.095 4.740 0.001 0.000 0.271 97 N C -1.374 173.714 175.510 -0.704 0.000 1.069 97 N CA -0.402 52.385 53.050 -0.439 0.000 0.965 97 N CB 0.793 39.116 38.487 -0.273 0.000 1.092 97 N HN 0.396 nan 8.380 nan 0.000 0.476 98 Y N 1.912 121.948 120.300 -0.439 0.000 2.330 98 Y HA 0.324 4.874 4.550 0.001 0.000 0.336 98 Y C -0.662 174.862 175.900 -0.626 0.000 1.036 98 Y CA -0.551 57.342 58.100 -0.345 0.000 1.125 98 Y CB 0.781 39.173 38.460 -0.113 0.000 1.194 98 Y HN 0.434 nan 8.280 nan 0.000 0.469 99 Y N 1.377 121.679 120.300 0.003 0.000 2.326 99 Y HA 0.202 4.753 4.550 0.001 0.000 0.329 99 Y C -0.556 175.384 175.900 0.067 0.000 0.973 99 Y CA -1.427 56.666 58.100 -0.010 0.000 1.162 99 Y CB 1.347 39.733 38.460 -0.124 0.000 1.147 99 Y HN 0.510 nan 8.280 nan 0.000 0.456 100 D N 4.433 124.947 120.400 0.190 0.000 2.393 100 D HA 0.180 4.821 4.640 0.001 0.000 0.232 100 D C -0.543 175.848 176.300 0.152 0.000 1.192 100 D CA -0.124 53.961 54.000 0.142 0.000 0.882 100 D CB 0.543 41.396 40.800 0.088 0.000 1.038 100 D HN 0.313 nan 8.370 nan 0.000 0.499 101 M N 2.680 122.372 119.600 0.154 0.000 2.216 101 M HA 0.214 4.695 4.480 0.001 0.000 0.356 101 M C 0.234 176.590 176.300 0.094 0.000 1.205 101 M CA -0.658 54.726 55.300 0.139 0.000 1.122 101 M CB 0.541 33.231 32.600 0.149 0.000 1.571 101 M HN 0.158 nan 8.290 nan 0.000 0.464 102 N N 1.592 120.346 118.700 0.090 0.000 2.492 102 N HA 0.169 4.909 4.740 0.001 0.000 0.260 102 N C 0.958 176.524 175.510 0.093 0.000 1.215 102 N CA 0.058 53.153 53.050 0.076 0.000 0.923 102 N CB 0.774 39.304 38.487 0.071 0.000 1.092 102 N HN 0.749 nan 8.380 nan 0.000 0.448 103 A N 2.201 125.075 122.820 0.090 0.000 1.940 103 A HA -0.151 4.169 4.320 0.001 0.000 0.219 103 A C 1.937 179.627 177.584 0.177 0.000 1.176 103 A CA 1.980 54.103 52.037 0.143 0.000 0.631 103 A CB -0.708 18.370 19.000 0.130 0.000 0.814 103 A HN 0.723 nan 8.150 nan 0.000 0.446 104 A N -0.507 122.386 122.820 0.122 0.000 2.121 104 A HA -0.064 4.257 4.320 0.001 0.000 0.218 104 A C 1.416 179.058 177.584 0.098 0.000 1.154 104 A CA 1.272 53.371 52.037 0.103 0.000 0.679 104 A CB -0.334 18.710 19.000 0.073 0.000 0.795 104 A HN 0.491 nan 8.150 nan 0.000 0.458 105 N N -0.331 118.432 118.700 0.105 0.000 2.251 105 N HA 0.186 4.927 4.740 0.001 0.000 0.217 105 N C -0.823 174.755 175.510 0.113 0.000 1.124 105 N CA 0.300 53.405 53.050 0.092 0.000 0.843 105 N CB 1.009 39.543 38.487 0.078 0.000 1.024 105 N HN 0.152 nan 8.380 nan 0.000 0.501 106 V N 0.241 120.258 119.914 0.173 0.000 2.407 106 V HA 0.571 4.692 4.120 0.001 0.000 0.291 106 V C 0.646 176.882 176.094 0.236 0.000 1.018 106 V CA -1.181 61.260 62.300 0.234 0.000 0.842 106 V CB 1.406 33.440 31.823 0.351 0.000 0.996 106 V HN 0.096 nan 8.190 nan 0.000 0.426 107 G N 3.146 112.036 108.800 0.151 0.000 2.420 107 G HA2 0.521 4.482 3.960 0.001 0.000 0.284 107 G HA3 0.521 4.482 3.960 0.001 0.000 0.284 107 G C -1.430 173.561 174.900 0.151 0.000 1.177 107 G CA -0.286 44.868 45.100 0.091 0.000 0.841 107 G HN 0.869 nan 8.290 nan 0.000 0.527 108 W N 2.291 123.466 121.300 -0.208 0.000 3.818 108 W HA 0.391 5.051 4.660 0.001 0.000 0.283 108 W C -0.311 176.059 176.519 -0.249 0.000 1.265 108 W CA -0.901 56.295 57.345 -0.249 0.000 1.226 108 W CB 0.723 29.892 29.460 -0.484 0.000 1.281 108 W HN 0.759 nan 8.180 nan 0.000 0.539 109 N N 4.785 122.886 118.700 -0.999 0.000 2.725 109 N HA -0.290 4.450 4.740 0.001 0.000 0.251 109 N C 0.312 175.501 175.510 -0.536 0.000 1.031 109 N CA 1.989 54.419 53.050 -1.033 0.000 0.720 109 N CB -1.000 36.353 38.487 -1.891 0.000 0.930 109 N HN 0.680 nan 8.380 nan 0.000 0.543 110 N N -3.063 115.439 118.700 -0.330 0.000 2.936 110 N HA -0.199 4.542 4.740 0.001 0.000 0.236 110 N C -0.172 175.248 175.510 -0.149 0.000 0.930 110 N CA 1.429 54.358 53.050 -0.201 0.000 0.966 110 N CB -1.432 36.944 38.487 -0.185 0.000 1.090 110 N HN 0.606 nan 8.380 nan 0.000 0.592 111 S N -1.542 114.064 115.700 -0.157 0.000 3.121 111 S HA 0.720 5.191 4.470 0.001 0.000 0.324 111 S C -0.469 174.092 174.600 -0.064 0.000 1.192 111 S CA 0.371 58.517 58.200 -0.089 0.000 0.937 111 S CB 1.347 64.502 63.200 -0.076 0.000 1.336 111 S HN 0.361 nan 8.310 nan 0.000 0.664 112 T N -0.972 113.567 114.554 -0.026 0.000 2.905 112 T HA 0.632 4.982 4.350 0.001 0.000 0.283 112 T C 0.013 174.710 174.700 -0.005 0.000 1.031 112 T CA -0.382 61.723 62.100 0.009 0.000 1.002 112 T CB 0.414 69.326 68.868 0.074 0.000 1.200 112 T HN 0.329 nan 8.240 nan 0.000 0.560 113 F N 1.024 121.069 119.950 0.158 0.000 2.811 113 F HA 0.485 5.013 4.527 0.001 0.000 0.301 113 F C 1.953 177.805 175.800 0.087 0.000 1.151 113 F CA -0.139 57.941 58.000 0.133 0.000 1.412 113 F CB -0.826 38.221 39.000 0.079 0.000 1.113 113 F HN 0.813 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.948 122.820 0.213 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.122 52.037 0.141 0.000 0.836 114 A CB 0.000 19.059 19.000 0.099 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486