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 1mg2_1_O DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.252 176.300 -0.080 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 2 K N 0.169 120.480 120.400 -0.147 0.000 2.402 2 K HA 0.713 5.033 4.320 0.000 0.000 0.203 2 K C -0.110 176.314 176.600 -0.294 0.000 1.077 2 K CA 0.360 56.533 56.287 -0.189 0.000 1.051 2 K CB 2.649 34.981 32.500 -0.281 0.000 0.907 2 K HN 0.168 nan 8.250 nan 0.000 0.554 3 A N 1.104 123.722 122.820 -0.336 0.000 2.608 3 A HA 0.496 4.816 4.320 0.000 0.000 0.292 3 A C -0.818 176.568 177.584 -0.331 0.000 1.066 3 A CA -0.631 51.142 52.037 -0.440 0.000 0.676 3 A CB 1.204 19.703 19.000 -0.835 0.000 1.277 3 A HN 0.059 nan 8.150 nan 0.000 0.413 4 T N -1.372 113.002 114.554 -0.301 0.000 2.924 4 T HA 0.710 5.060 4.350 0.000 0.000 0.291 4 T C -0.779 173.780 174.700 -0.234 0.000 1.045 4 T CA -0.508 61.462 62.100 -0.217 0.000 1.015 4 T CB 1.071 69.848 68.868 -0.152 0.000 1.103 4 T HN 0.540 nan 8.240 nan 0.000 0.496 5 I N 3.455 123.917 120.570 -0.180 0.000 2.307 5 I HA 0.343 4.513 4.170 0.000 0.000 0.287 5 I C -1.637 174.386 176.117 -0.157 0.000 1.054 5 I CA -2.448 58.741 61.300 -0.186 0.000 1.218 5 I CB 1.023 38.961 38.000 -0.104 0.000 1.398 5 I HN 0.494 nan 8.210 nan 0.000 0.475 6 P HA -0.081 nan 4.420 nan 0.000 0.216 6 P C -0.372 176.842 177.300 -0.144 0.000 1.150 6 P CA 1.224 64.228 63.100 -0.160 0.000 0.843 6 P CB 0.290 31.885 31.700 -0.175 0.000 0.787 7 S N -1.394 114.236 115.700 -0.116 0.000 2.677 7 S HA 0.181 4.651 4.470 0.000 0.000 0.283 7 S C 0.209 174.869 174.600 0.100 0.000 1.159 7 S CA -0.526 57.665 58.200 -0.015 0.000 1.001 7 S CB 1.800 65.013 63.200 0.023 0.000 1.032 7 S HN -0.131 nan 8.310 nan 0.000 0.487 8 E N 1.720 121.982 120.200 0.103 0.000 2.110 8 E HA -0.014 4.336 4.350 0.000 0.000 0.193 8 E C 0.323 177.064 176.600 0.235 0.000 0.988 8 E CA 1.094 57.591 56.400 0.160 0.000 0.804 8 E CB 0.202 29.948 29.700 0.075 0.000 0.745 8 E HN 0.474 nan 8.360 nan 0.000 0.458 9 S N 0.479 116.301 115.700 0.203 0.000 2.593 9 S HA 0.444 4.914 4.470 0.000 0.000 0.297 9 S C -2.478 172.304 174.600 0.303 0.000 1.112 9 S CA -1.527 56.790 58.200 0.196 0.000 1.043 9 S CB 1.537 64.809 63.200 0.119 0.000 1.054 9 S HN -0.112 nan 8.310 nan 0.000 0.516 10 P HA 0.267 nan 4.420 nan 0.000 0.269 10 P C -0.897 176.540 177.300 0.229 0.000 1.217 10 P CA -0.071 63.136 63.100 0.179 0.000 0.783 10 P CB 0.232 31.961 31.700 0.048 0.000 0.898 11 F N -1.268 118.742 119.950 0.099 0.000 2.664 11 F HA 0.821 5.348 4.527 0.000 0.000 0.329 11 F C -0.432 175.407 175.800 0.064 0.000 1.090 11 F CA -2.172 55.868 58.000 0.065 0.000 0.978 11 F CB 0.245 39.275 39.000 0.049 0.000 1.378 11 F HN 0.262 nan 8.300 nan 0.000 0.495 12 A N 0.438 123.395 122.820 0.227 0.000 2.462 12 A HA 0.520 4.840 4.320 0.000 0.000 0.243 12 A C 1.215 178.866 177.584 0.112 0.000 1.076 12 A CA 0.059 52.167 52.037 0.118 0.000 0.773 12 A CB -0.142 18.932 19.000 0.123 0.000 1.010 12 A HN 1.485 nan 8.150 nan 0.000 0.493 13 A N 1.949 124.791 122.820 0.038 0.000 2.125 13 A HA 0.179 4.499 4.320 0.000 0.000 0.219 13 A C 2.167 179.806 177.584 0.091 0.000 1.156 13 A CA 2.010 54.071 52.037 0.040 0.000 0.671 13 A CB -0.646 18.368 19.000 0.024 0.000 0.794 13 A HN 1.591 nan 8.150 nan 0.000 0.459 14 A N -0.062 122.816 122.820 0.096 0.000 1.968 14 A HA -0.061 4.259 4.320 0.000 0.000 0.217 14 A C 1.683 179.333 177.584 0.109 0.000 1.169 14 A CA 1.171 53.260 52.037 0.086 0.000 0.638 14 A CB -0.328 18.712 19.000 0.067 0.000 0.812 14 A HN 0.594 nan 8.150 nan 0.000 0.446 15 E N 0.070 120.370 120.200 0.167 0.000 2.512 15 E HA 0.069 4.419 4.350 0.000 0.000 0.195 15 E C -0.595 176.113 176.600 0.181 0.000 1.083 15 E CA -0.255 56.240 56.400 0.157 0.000 0.873 15 E CB -0.005 29.803 29.700 0.179 0.000 0.897 15 E HN 0.337 nan 8.360 nan 0.000 0.514 16 V N 2.089 122.134 119.914 0.217 0.000 2.455 16 V HA 0.144 4.264 4.120 0.000 0.000 0.273 16 V C 0.502 176.657 176.094 0.102 0.000 1.045 16 V CA -0.557 61.869 62.300 0.210 0.000 0.976 16 V CB 0.840 32.774 31.823 0.186 0.000 0.993 16 V HN 0.159 nan 8.190 nan 0.000 0.475 17 A N 4.328 127.189 122.820 0.069 0.000 2.524 17 A HA 0.039 4.359 4.320 0.000 0.000 0.271 17 A C 0.353 177.958 177.584 0.034 0.000 1.097 17 A CA -0.209 51.849 52.037 0.034 0.000 0.791 17 A CB -0.498 18.511 19.000 0.015 0.000 1.028 17 A HN 0.832 nan 8.150 nan 0.000 0.518 18 D N 2.525 122.943 120.400 0.030 0.000 2.422 18 D HA 0.366 5.006 4.640 0.000 0.000 0.263 18 D C 1.184 177.494 176.300 0.016 0.000 1.334 18 D CA 1.838 55.853 54.000 0.025 0.000 1.105 18 D CB 0.079 40.893 40.800 0.023 0.000 1.107 18 D HN 0.858 nan 8.370 nan 0.000 0.522 19 G N 0.440 109.249 108.800 0.015 0.000 3.288 19 G HA2 0.102 4.062 3.960 0.000 0.000 0.219 19 G HA3 0.102 4.062 3.960 0.000 0.000 0.219 19 G C 0.366 175.269 174.900 0.005 0.000 0.944 19 G CA -0.031 45.074 45.100 0.008 0.000 0.854 19 G HN 0.671 nan 8.290 nan 0.000 0.632 20 A N 0.343 123.169 122.820 0.009 0.000 2.304 20 A HA 0.755 5.075 4.320 0.000 0.000 0.271 20 A C 0.473 178.051 177.584 -0.010 0.000 1.091 20 A CA -0.347 51.693 52.037 0.005 0.000 0.812 20 A CB 0.311 19.323 19.000 0.020 0.000 1.056 20 A HN 0.574 nan 8.150 nan 0.000 0.489 21 I N 1.820 122.374 120.570 -0.026 0.000 2.406 21 I HA 0.150 4.320 4.170 0.000 0.000 0.293 21 I C -0.562 175.497 176.117 -0.097 0.000 1.101 21 I CA 0.153 61.419 61.300 -0.055 0.000 1.334 21 I CB 0.180 38.142 38.000 -0.063 0.000 1.421 21 I HN 0.192 nan 8.210 nan 0.000 0.513 22 V N 7.550 127.412 119.914 -0.087 0.000 2.581 22 V HA 0.406 4.526 4.120 0.000 0.000 0.303 22 V C -0.028 175.985 176.094 -0.135 0.000 1.041 22 V CA -0.684 61.553 62.300 -0.105 0.000 0.907 22 V CB 2.408 34.212 31.823 -0.032 0.000 0.994 22 V HN 0.341 nan 8.190 nan 0.000 0.442 23 V N 3.473 123.264 119.914 -0.204 0.000 2.349 23 V HA 0.368 4.488 4.120 0.000 0.000 0.284 23 V C -0.491 175.639 176.094 0.060 0.000 1.014 23 V CA -0.738 61.481 62.300 -0.135 0.000 0.826 23 V CB 1.476 33.055 31.823 -0.406 0.000 1.009 23 V HN 0.836 nan 8.190 nan 0.000 0.431 24 D N 4.737 125.199 120.400 0.103 0.000 2.345 24 D HA 0.446 5.086 4.640 0.000 0.000 0.247 24 D C -0.198 176.219 176.300 0.196 0.000 1.108 24 D CA 0.167 54.249 54.000 0.136 0.000 0.894 24 D CB 2.189 43.041 40.800 0.086 0.000 1.203 24 D HN 0.348 nan 8.370 nan 0.000 0.430 25 I N 1.150 121.825 120.570 0.175 0.000 2.406 25 I HA 0.607 4.777 4.170 0.000 0.000 0.290 25 I C -0.002 176.126 176.117 0.018 0.000 0.999 25 I CA -0.541 60.805 61.300 0.078 0.000 1.124 25 I CB 1.629 39.666 38.000 0.062 0.000 1.289 25 I HN 0.308 nan 8.210 nan 0.000 0.441 26 A N 4.275 127.068 122.820 -0.045 0.000 2.597 26 A HA 0.649 4.969 4.320 0.000 0.000 0.292 26 A C -0.392 177.185 177.584 -0.011 0.000 1.057 26 A CA -0.770 51.273 52.037 0.009 0.000 0.674 26 A CB 1.202 20.227 19.000 0.041 0.000 1.278 26 A HN 0.520 nan 8.150 nan 0.000 0.416 27 K N 0.808 121.227 120.400 0.033 0.000 3.156 27 K HA -0.141 4.179 4.320 0.000 0.000 0.266 27 K C 0.328 176.933 176.600 0.008 0.000 0.966 27 K CA 1.156 57.459 56.287 0.027 0.000 0.719 27 K CB -1.527 30.983 32.500 0.018 0.000 1.333 27 K HN 1.356 nan 8.250 nan 0.000 0.468 28 M N -2.090 117.512 119.600 0.003 0.000 2.360 28 M HA -0.308 4.172 4.480 0.000 0.000 0.202 28 M C 0.041 176.270 176.300 -0.119 0.000 0.390 28 M CA 2.072 57.357 55.300 -0.024 0.000 0.470 28 M CB -2.398 30.273 32.600 0.118 0.000 1.637 28 M HN 0.587 nan 8.290 nan 0.000 0.885 29 K N -1.959 118.293 120.400 -0.248 0.000 2.597 29 K HA 0.571 4.891 4.320 0.000 0.000 0.282 29 K C -1.517 174.943 176.600 -0.233 0.000 0.975 29 K CA -0.976 55.175 56.287 -0.226 0.000 0.867 29 K CB 1.272 33.747 32.500 -0.041 0.000 1.465 29 K HN -0.096 nan 8.250 nan 0.000 0.417 30 Y N 2.389 122.705 120.300 0.027 0.000 2.477 30 Y HA 0.131 4.681 4.550 0.000 0.000 0.349 30 Y C 1.185 177.137 175.900 0.087 0.000 0.977 30 Y CA -0.436 57.732 58.100 0.112 0.000 1.214 30 Y CB 1.097 39.682 38.460 0.208 0.000 1.124 30 Y HN 0.645 nan 8.280 nan 0.000 0.521 31 E N 1.408 121.728 120.200 0.201 0.000 2.171 31 E HA -0.134 4.216 4.350 0.000 0.000 0.197 31 E C 0.104 176.778 176.600 0.123 0.000 0.997 31 E CA 1.253 57.728 56.400 0.126 0.000 0.810 31 E CB -0.058 29.698 29.700 0.093 0.000 0.738 31 E HN 0.469 nan 8.360 nan 0.000 0.467 32 T N 2.994 117.640 114.554 0.152 0.000 3.253 32 T HA 0.165 4.515 4.350 0.000 0.000 0.391 32 T C -1.777 173.012 174.700 0.148 0.000 1.527 32 T CA -1.252 60.916 62.100 0.114 0.000 1.268 32 T CB 1.711 70.621 68.868 0.069 0.000 1.126 32 T HN 0.019 nan 8.240 nan 0.000 0.620 33 P HA -0.045 nan 4.420 nan 0.000 0.223 33 P C 0.354 177.692 177.300 0.064 0.000 1.151 33 P CA 0.904 64.067 63.100 0.106 0.000 0.787 33 P CB 0.632 32.384 31.700 0.087 0.000 0.788 34 E N 0.049 120.301 120.200 0.087 0.000 3.568 34 E HA 0.247 4.597 4.350 0.000 0.000 0.213 34 E C -0.591 176.111 176.600 0.169 0.000 1.197 34 E CA -0.558 55.902 56.400 0.100 0.000 1.126 34 E CB -0.062 29.712 29.700 0.124 0.000 1.285 34 E HN 0.090 nan 8.360 nan 0.000 0.418 35 L N 3.249 124.534 121.223 0.103 0.000 2.410 35 L HA 0.208 4.548 4.340 0.000 0.000 0.273 35 L C -0.491 176.403 176.870 0.040 0.000 1.152 35 L CA 0.068 54.955 54.840 0.079 0.000 0.855 35 L CB 0.395 42.450 42.059 -0.008 0.000 1.129 35 L HN 0.489 nan 8.230 nan 0.000 0.463 36 H N 4.564 123.601 119.070 -0.055 0.000 2.511 36 H HA 0.471 5.027 4.556 0.000 0.000 0.328 36 H C -0.414 174.873 175.328 -0.068 0.000 1.044 36 H CA -0.572 55.439 56.048 -0.061 0.000 1.212 36 H CB 1.933 31.670 29.762 -0.041 0.000 1.428 36 H HN 0.501 nan 8.280 nan 0.000 0.483 37 V N 0.566 120.470 119.914 -0.017 0.000 3.105 37 V HA 0.639 4.759 4.120 0.000 0.000 0.311 37 V C -0.842 175.248 176.094 -0.007 0.000 1.287 37 V CA -1.063 61.224 62.300 -0.022 0.000 1.066 37 V CB 2.334 34.117 31.823 -0.067 0.000 1.105 37 V HN 0.391 nan 8.190 nan 0.000 0.462 38 K N 0.335 120.742 120.400 0.011 0.000 2.221 38 K HA 0.733 5.053 4.320 0.000 0.000 0.243 38 K C -0.886 175.744 176.600 0.049 0.000 0.968 38 K CA -0.740 55.563 56.287 0.027 0.000 0.846 38 K CB 1.892 34.407 32.500 0.025 0.000 1.141 38 K HN 0.689 nan 8.250 nan 0.000 0.434 39 V N 2.384 122.334 119.914 0.059 0.000 2.644 39 V HA 0.159 4.279 4.120 0.000 0.000 0.305 39 V C 1.482 177.617 176.094 0.069 0.000 1.053 39 V CA 1.846 64.195 62.300 0.083 0.000 1.186 39 V CB -0.014 31.851 31.823 0.070 0.000 0.895 39 V HN 1.002 nan 8.190 nan 0.000 0.490 40 G N 3.611 112.462 108.800 0.085 0.000 2.254 40 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 40 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 40 G C -0.020 174.916 174.900 0.060 0.000 1.003 40 G CA 0.020 45.154 45.100 0.055 0.000 0.622 40 G HN 0.668 nan 8.290 nan 0.000 0.507 41 D N 1.273 121.721 120.400 0.081 0.000 2.382 41 D HA 0.518 5.158 4.640 0.000 0.000 0.240 41 D C 0.356 176.725 176.300 0.115 0.000 1.146 41 D CA 0.833 54.877 54.000 0.072 0.000 0.897 41 D CB 0.955 41.786 40.800 0.052 0.000 1.197 41 D HN 0.097 nan 8.370 nan 0.000 0.432 42 T N 1.028 115.623 114.554 0.068 0.000 2.770 42 T HA 0.398 4.748 4.350 0.000 0.000 0.283 42 T C -0.127 174.599 174.700 0.044 0.000 0.988 42 T CA -0.627 61.511 62.100 0.065 0.000 0.957 42 T CB 1.161 70.034 68.868 0.010 0.000 0.930 42 T HN -0.042 nan 8.240 nan 0.000 0.443 43 V N 3.709 123.665 119.914 0.070 0.000 2.539 43 V HA 0.540 4.660 4.120 0.000 0.000 0.292 43 V C 0.324 176.317 176.094 -0.167 0.000 1.045 43 V CA -0.513 61.708 62.300 -0.133 0.000 0.945 43 V CB 1.801 33.459 31.823 -0.275 0.000 0.993 43 V HN 0.948 nan 8.190 nan 0.000 0.464 44 T N 4.237 118.652 114.554 -0.233 0.000 2.847 44 T HA 0.348 4.698 4.350 0.000 0.000 0.291 44 T C -0.738 173.907 174.700 -0.091 0.000 0.998 44 T CA -0.285 61.794 62.100 -0.035 0.000 0.967 44 T CB 0.554 69.469 68.868 0.078 0.000 0.954 44 T HN 0.565 nan 8.240 nan 0.000 0.441 45 W N 3.989 125.344 121.300 0.093 0.000 2.316 45 W HA 0.549 5.209 4.660 -0.000 0.000 0.311 45 W C -0.305 176.251 176.519 0.063 0.000 1.217 45 W CA -0.860 56.551 57.345 0.109 0.000 1.199 45 W CB 0.670 30.222 29.460 0.152 0.000 1.202 45 W HN 0.429 nan 8.180 nan 0.000 0.528 46 I N 3.650 124.365 120.570 0.240 0.000 2.439 46 I HA 0.050 4.220 4.170 0.000 0.000 0.285 46 I C -0.014 176.198 176.117 0.159 0.000 1.021 46 I CA -0.790 60.589 61.300 0.132 0.000 1.091 46 I CB 1.571 39.612 38.000 0.068 0.000 1.242 46 I HN 0.243 nan 8.210 nan 0.000 0.439 47 N N 4.985 123.772 118.700 0.145 0.000 2.430 47 N HA 0.184 4.924 4.740 0.000 0.000 0.265 47 N C 0.381 175.961 175.510 0.117 0.000 1.100 47 N CA -0.090 53.059 53.050 0.165 0.000 0.961 47 N CB 0.855 39.456 38.487 0.190 0.000 1.075 47 N HN 0.344 nan 8.380 nan 0.000 0.478 48 R N 1.207 121.776 120.500 0.114 0.000 2.427 48 R HA 0.213 4.553 4.340 0.000 0.000 0.262 48 R C -0.405 175.944 176.300 0.081 0.000 0.943 48 R CA 0.010 56.160 56.100 0.083 0.000 1.081 48 R CB -0.129 30.213 30.300 0.069 0.000 1.166 48 R HN 0.785 nan 8.270 nan 0.000 0.534 49 E N -2.595 117.669 120.200 0.106 0.000 2.410 49 E HA 0.584 4.934 4.350 0.000 0.000 0.269 49 E C 0.015 176.648 176.600 0.056 0.000 0.937 49 E CA -0.574 55.878 56.400 0.086 0.000 0.793 49 E CB 1.134 30.902 29.700 0.113 0.000 1.314 49 E HN -0.131 nan 8.360 nan 0.000 0.447 50 A N 1.245 124.083 122.820 0.030 0.000 1.908 50 A HA -0.127 4.193 4.320 0.000 0.000 0.218 50 A C 1.303 178.865 177.584 -0.037 0.000 1.181 50 A CA 1.395 53.433 52.037 0.002 0.000 0.627 50 A CB -0.596 18.406 19.000 0.003 0.000 0.818 50 A HN 0.660 nan 8.150 nan 0.000 0.445 51 M N 1.068 120.635 119.600 -0.056 0.000 2.338 51 M HA 0.169 4.649 4.480 0.000 0.000 0.360 51 M C -2.661 173.398 176.300 -0.401 0.000 1.547 51 M CA -2.150 53.042 55.300 -0.178 0.000 1.001 51 M CB -0.043 32.462 32.600 -0.158 0.000 2.008 51 M HN -0.082 nan 8.290 nan 0.000 0.464 52 P HA 0.186 nan 4.420 nan 0.000 0.271 52 P C -1.309 175.710 177.300 -0.468 0.000 1.216 52 P CA 0.308 63.242 63.100 -0.277 0.000 0.776 52 P CB 0.590 32.197 31.700 -0.155 0.000 0.881 53 H N 1.276 120.336 119.070 -0.017 0.000 3.008 53 H HA 0.434 4.990 4.556 0.000 0.000 0.354 53 H C -0.208 175.076 175.328 -0.072 0.000 1.252 53 H CA -0.415 55.609 56.048 -0.040 0.000 1.117 53 H CB 2.295 32.053 29.762 -0.006 0.000 1.857 53 H HN 0.505 nan 8.280 nan 0.000 0.547 54 N N -0.409 118.316 118.700 0.042 0.000 3.344 54 N HA 0.362 5.102 4.740 0.000 0.000 0.296 54 N C -1.278 174.162 175.510 -0.116 0.000 1.571 54 N CA -0.508 52.481 53.050 -0.102 0.000 0.844 54 N CB 1.704 40.071 38.487 -0.200 0.000 1.718 54 N HN 0.347 nan 8.380 nan 0.000 0.589 55 V N -2.744 116.983 119.914 -0.312 0.000 2.656 55 V HA 0.631 4.752 4.120 0.000 0.000 0.307 55 V C -0.955 174.975 176.094 -0.274 0.000 1.051 55 V CA -0.591 61.448 62.300 -0.434 0.000 0.893 55 V CB 1.225 32.396 31.823 -1.086 0.000 0.999 55 V HN 0.949 nan 8.190 nan 0.000 0.426 56 H N 4.309 123.107 119.070 -0.453 0.000 2.906 56 H HA 0.662 5.218 4.556 0.000 0.000 0.324 56 H C -1.988 173.165 175.328 -0.292 0.000 0.973 56 H CA -0.912 54.922 56.048 -0.357 0.000 1.321 56 H CB 1.376 30.777 29.762 -0.601 0.000 1.535 56 H HN 0.667 nan 8.280 nan 0.000 0.518 57 F N 5.717 125.830 119.950 0.271 0.000 2.411 57 F HA 0.195 4.722 4.527 0.000 0.000 0.352 57 F C 0.526 176.516 175.800 0.316 0.000 1.123 57 F CA -0.813 57.343 58.000 0.259 0.000 1.044 57 F CB 1.029 40.130 39.000 0.168 0.000 1.135 57 F HN 0.290 nan 8.300 nan 0.000 0.461 58 V N 1.030 121.175 119.914 0.384 0.000 3.566 58 V HA 0.590 4.710 4.120 0.000 0.000 0.301 58 V C 0.686 176.927 176.094 0.244 0.000 1.105 58 V CA -1.176 61.305 62.300 0.301 0.000 1.142 58 V CB -0.051 31.870 31.823 0.164 0.000 1.107 58 V HN 0.921 nan 8.190 nan 0.000 0.481 59 A N 1.361 124.289 122.820 0.179 0.000 2.498 59 A HA 0.525 4.845 4.320 0.000 0.000 0.239 59 A C 1.545 179.199 177.584 0.117 0.000 1.068 59 A CA 0.503 52.615 52.037 0.125 0.000 0.766 59 A CB -0.624 18.431 19.000 0.092 0.000 1.003 59 A HN 2.815 nan 8.150 nan 0.000 0.497 60 G N 0.609 109.469 108.800 0.099 0.000 2.195 60 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 60 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 60 G C 0.791 175.773 174.900 0.136 0.000 0.984 60 G CA 0.645 45.804 45.100 0.098 0.000 0.633 60 G HN 1.160 nan 8.290 nan 0.000 0.525 61 V N 0.597 120.617 119.914 0.177 0.000 2.326 61 V HA 0.217 4.337 4.120 0.000 0.000 0.238 61 V C 2.516 178.716 176.094 0.176 0.000 1.038 61 V CA 1.916 64.377 62.300 0.269 0.000 1.032 61 V CB -0.361 31.699 31.823 0.394 0.000 0.675 61 V HN 0.306 nan 8.190 nan 0.000 0.467 62 L N -0.573 120.657 121.223 0.011 0.000 2.585 62 L HA 0.515 4.855 4.340 0.000 0.000 0.226 62 L C 0.819 177.599 176.870 -0.149 0.000 1.113 62 L CA 0.649 55.350 54.840 -0.231 0.000 0.876 62 L CB 0.108 41.904 42.059 -0.437 0.000 1.072 62 L HN 0.527 nan 8.230 nan 0.000 0.468 63 G N -0.948 107.824 108.800 -0.046 0.000 2.340 63 G HA2 0.084 4.044 3.960 0.000 0.000 0.299 63 G HA3 0.084 4.044 3.960 0.000 0.000 0.299 63 G C -0.389 174.517 174.900 0.011 0.000 1.291 63 G CA -0.388 44.693 45.100 -0.031 0.000 0.841 63 G HN -0.214 nan 8.290 nan 0.000 0.500 64 E N -0.327 119.879 120.200 0.009 0.000 2.152 64 E HA 0.292 4.642 4.350 0.000 0.000 0.192 64 E C 1.450 178.068 176.600 0.029 0.000 0.983 64 E CA 1.285 57.700 56.400 0.024 0.000 0.818 64 E CB -0.108 29.603 29.700 0.017 0.000 0.758 64 E HN 0.853 nan 8.360 nan 0.000 0.467 65 A N 0.151 122.981 122.820 0.016 0.000 2.310 65 A HA 0.707 5.027 4.320 0.000 0.000 0.299 65 A C 0.099 177.704 177.584 0.035 0.000 1.147 65 A CA -0.042 52.007 52.037 0.020 0.000 0.818 65 A CB 0.785 19.785 19.000 -0.000 0.000 1.096 65 A HN 0.253 nan 8.150 nan 0.000 0.495 66 A N 1.353 124.210 122.820 0.062 0.000 2.425 66 A HA 0.497 4.817 4.320 0.000 0.000 0.242 66 A C -0.065 177.547 177.584 0.046 0.000 1.077 66 A CA -0.128 51.975 52.037 0.111 0.000 0.781 66 A CB 0.090 19.192 19.000 0.171 0.000 1.020 66 A HN 1.206 nan 8.150 nan 0.000 0.494 67 L N 1.679 122.953 121.223 0.085 0.000 2.295 67 L HA 0.381 4.721 4.340 0.000 0.000 0.281 67 L C -0.424 176.405 176.870 -0.069 0.000 1.018 67 L CA -0.321 54.520 54.840 0.003 0.000 0.841 67 L CB 0.717 42.763 42.059 -0.022 0.000 1.218 67 L HN 0.705 nan 8.230 nan 0.000 0.424 68 K N 4.617 124.877 120.400 -0.235 0.000 2.296 68 K HA 0.335 4.655 4.320 0.000 0.000 0.257 68 K C 0.433 176.849 176.600 -0.307 0.000 1.088 68 K CA -0.431 55.598 56.287 -0.430 0.000 0.980 68 K CB 1.180 33.384 32.500 -0.494 0.000 1.430 68 K HN 0.707 nan 8.250 nan 0.000 0.441 69 G N 3.667 112.269 108.800 -0.329 0.000 2.614 69 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 69 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 69 G C -2.099 172.507 174.900 -0.490 0.000 1.240 69 G CA -0.820 43.951 45.100 -0.548 0.000 0.842 69 G HN 0.297 nan 8.290 nan 0.000 0.584 70 P HA 0.107 nan 4.420 nan 0.000 0.271 70 P C -0.146 176.990 177.300 -0.273 0.000 1.218 70 P CA -0.347 62.564 63.100 -0.314 0.000 0.780 70 P CB 0.845 32.413 31.700 -0.220 0.000 0.901 71 M N 2.695 122.192 119.600 -0.173 0.000 2.219 71 M HA 0.220 4.700 4.480 0.000 0.000 0.353 71 M C 0.562 176.808 176.300 -0.089 0.000 1.304 71 M CA 0.493 55.715 55.300 -0.130 0.000 1.115 71 M CB -0.528 32.003 32.600 -0.114 0.000 1.664 71 M HN 0.370 nan 8.290 nan 0.000 0.459 72 M N 2.994 122.562 119.600 -0.053 0.000 2.318 72 M HA 0.337 4.817 4.480 0.000 0.000 0.347 72 M C 0.351 176.647 176.300 -0.008 0.000 1.175 72 M CA -0.228 55.063 55.300 -0.015 0.000 1.075 72 M CB 1.494 34.112 32.600 0.031 0.000 1.614 72 M HN 0.482 nan 8.290 nan 0.000 0.456 73 K N 1.133 121.528 120.400 -0.008 0.000 2.240 73 K HA 0.372 4.692 4.320 0.000 0.000 0.237 73 K C -0.365 176.243 176.600 0.014 0.000 1.027 73 K CA -0.994 55.288 56.287 -0.007 0.000 0.937 73 K CB 0.882 33.376 32.500 -0.010 0.000 1.171 73 K HN 0.480 nan 8.250 nan 0.000 0.479 74 K N 1.971 122.381 120.400 0.016 0.000 2.491 74 K HA -0.150 4.170 4.320 0.000 0.000 0.279 74 K C -0.565 176.051 176.600 0.026 0.000 1.026 74 K CA 0.813 57.118 56.287 0.031 0.000 1.070 74 K CB 0.169 32.684 32.500 0.026 0.000 0.887 74 K HN 0.475 nan 8.250 nan 0.000 0.481 75 E N 1.152 121.371 120.200 0.032 0.000 2.957 75 E HA -0.228 4.122 4.350 0.000 0.000 0.287 75 E C -0.965 175.633 176.600 -0.003 0.000 0.976 75 E CA 0.959 57.372 56.400 0.021 0.000 0.907 75 E CB -1.407 28.307 29.700 0.024 0.000 1.456 75 E HN 0.743 nan 8.360 nan 0.000 0.421 76 Q N -0.810 118.980 119.800 -0.017 0.000 2.301 76 Q HA 0.779 5.119 4.340 0.000 0.000 0.267 76 Q C -0.301 175.610 176.000 -0.147 0.000 1.035 76 Q CA -0.194 55.563 55.803 -0.076 0.000 0.856 76 Q CB 2.215 30.927 28.738 -0.043 0.000 1.337 76 Q HN 0.210 nan 8.270 nan 0.000 0.450 77 A N 1.361 123.935 122.820 -0.411 0.000 2.423 77 A HA 0.729 5.049 4.320 0.000 0.000 0.304 77 A C -2.094 175.119 177.584 -0.618 0.000 1.104 77 A CA -0.414 51.289 52.037 -0.556 0.000 0.757 77 A CB 1.350 19.864 19.000 -0.811 0.000 1.313 77 A HN 0.667 nan 8.150 nan 0.000 0.423 78 Y N 0.484 120.631 120.300 -0.255 0.000 2.433 78 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 78 Y C -0.394 175.703 175.900 0.327 0.000 1.026 78 Y CA -0.411 57.730 58.100 0.068 0.000 1.037 78 Y CB 2.143 40.646 38.460 0.071 0.000 1.245 78 Y HN 0.698 nan 8.280 nan 0.000 0.443 79 S N 5.190 120.774 115.700 -0.193 0.000 2.648 79 S HA 0.823 5.293 4.470 0.000 0.000 0.305 79 S C -1.525 172.898 174.600 -0.295 0.000 1.094 79 S CA -0.870 57.300 58.200 -0.051 0.000 0.983 79 S CB 1.700 64.946 63.200 0.077 0.000 1.101 79 S HN 0.588 nan 8.310 nan 0.000 0.514 80 L N 1.500 122.687 121.223 -0.061 0.000 2.562 80 L HA 0.375 4.715 4.340 0.000 0.000 0.266 80 L C -1.033 175.696 176.870 -0.234 0.000 0.949 80 L CA -0.475 54.228 54.840 -0.227 0.000 0.879 80 L CB 2.423 44.344 42.059 -0.231 0.000 1.278 80 L HN 0.570 nan 8.230 nan 0.000 0.404 81 T N 2.947 117.328 114.554 -0.289 0.000 2.738 81 T HA 0.471 4.822 4.350 0.000 0.000 0.298 81 T C -0.292 174.252 174.700 -0.261 0.000 0.962 81 T CA -0.197 61.810 62.100 -0.155 0.000 0.972 81 T CB -0.011 68.791 68.868 -0.109 0.000 0.928 81 T HN 0.064 nan 8.240 nan 0.000 0.474 82 F N 2.587 122.500 119.950 -0.061 0.000 2.427 82 F HA 0.307 4.834 4.527 -0.000 0.000 0.352 82 F C 1.853 177.629 175.800 -0.041 0.000 1.100 82 F CA -0.662 57.296 58.000 -0.071 0.000 1.191 82 F CB 0.886 39.888 39.000 0.003 0.000 1.128 82 F HN 0.521 nan 8.300 nan 0.000 0.533 83 T N -1.329 113.263 114.554 0.063 0.000 3.228 83 T HA 0.345 4.695 4.350 0.000 0.000 0.278 83 T C -0.228 174.520 174.700 0.079 0.000 1.014 83 T CA -0.387 61.741 62.100 0.047 0.000 0.904 83 T CB -0.324 68.533 68.868 -0.019 0.000 1.110 83 T HN 0.652 nan 8.240 nan 0.000 0.541 84 E N 0.486 120.780 120.200 0.157 0.000 2.388 84 E HA 0.580 4.930 4.350 0.000 0.000 0.289 84 E C -0.834 175.930 176.600 0.273 0.000 0.944 84 E CA -0.762 55.745 56.400 0.178 0.000 0.792 84 E CB 1.741 31.535 29.700 0.156 0.000 1.239 84 E HN 0.362 nan 8.360 nan 0.000 0.412 85 A N 2.394 125.315 122.820 0.169 0.000 2.520 85 A HA 0.615 4.935 4.320 0.000 0.000 0.235 85 A C 0.692 178.334 177.584 0.098 0.000 1.065 85 A CA 1.147 53.252 52.037 0.113 0.000 0.764 85 A CB 0.041 19.073 19.000 0.054 0.000 1.002 85 A HN 0.941 nan 8.150 nan 0.000 0.502 86 G N -0.243 108.513 108.800 -0.074 0.000 2.368 86 G HA2 0.454 4.414 3.960 0.000 0.000 0.302 86 G HA3 0.454 4.414 3.960 0.000 0.000 0.302 86 G C -0.813 173.674 174.900 -0.689 0.000 1.329 86 G CA -0.204 44.695 45.100 -0.335 0.000 0.935 86 G HN 1.056 nan 8.290 nan 0.000 0.590 87 T N 0.863 114.961 114.554 -0.761 0.000 2.786 87 T HA 0.623 4.973 4.350 0.000 0.000 0.283 87 T C -1.437 172.871 174.700 -0.653 0.000 0.992 87 T CA -0.069 61.677 62.100 -0.590 0.000 0.954 87 T CB 0.885 69.587 68.868 -0.277 0.000 0.934 87 T HN 0.428 nan 8.240 nan 0.000 0.440 88 Y N 1.670 122.067 120.300 0.162 0.000 2.345 88 Y HA 0.431 4.981 4.550 -0.000 0.000 0.331 88 Y C 0.154 176.300 175.900 0.410 0.000 0.959 88 Y CA -1.611 56.702 58.100 0.355 0.000 1.204 88 Y CB 0.547 39.333 38.460 0.543 0.000 1.135 88 Y HN 0.573 nan 8.280 nan 0.000 0.477 89 D N 2.730 123.352 120.400 0.370 0.000 2.283 89 D HA 0.450 5.090 4.640 0.000 0.000 0.248 89 D C -0.785 175.551 176.300 0.059 0.000 1.072 89 D CA 0.037 54.119 54.000 0.136 0.000 0.929 89 D CB 0.959 41.777 40.800 0.031 0.000 1.182 89 D HN 0.491 nan 8.370 nan 0.000 0.433 90 Y N -2.091 118.019 120.300 -0.316 0.000 2.670 90 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 90 Y C -0.958 174.772 175.900 -0.282 0.000 1.185 90 Y CA -1.190 56.524 58.100 -0.644 0.000 1.053 90 Y CB 1.191 38.641 38.460 -1.683 0.000 1.298 90 Y HN 0.555 nan 8.280 nan 0.000 0.459 91 H N -0.445 118.519 119.070 -0.177 0.000 2.942 91 H HA 0.575 5.131 4.556 0.000 0.000 0.316 91 H C -1.489 173.891 175.328 0.086 0.000 1.323 91 H CA -1.302 54.711 56.048 -0.058 0.000 1.144 91 H CB 1.545 31.218 29.762 -0.148 0.000 1.866 91 H HN 1.069 nan 8.280 nan 0.000 0.545 92 C N 2.077 121.383 119.300 0.010 0.000 2.307 92 C HA 0.266 4.726 4.460 0.000 0.000 0.340 92 C C 1.906 176.843 174.990 -0.089 0.000 1.275 92 C CA 0.432 59.406 59.018 -0.074 0.000 1.811 92 C CB -0.274 27.431 27.740 -0.058 0.000 2.372 92 C HN 0.890 nan 8.230 nan 0.000 0.531 93 T N 5.999 120.478 114.554 -0.125 0.000 2.570 93 T HA -0.123 4.227 4.350 0.000 0.000 0.266 93 T C -0.663 174.034 174.700 -0.006 0.000 1.071 93 T CA 2.578 64.705 62.100 0.045 0.000 1.172 93 T CB -0.947 67.938 68.868 0.029 0.000 0.864 93 T HN 0.812 nan 8.240 nan 0.000 0.421 94 P HA -0.014 nan 4.420 nan 0.000 0.231 94 P C -0.285 176.917 177.300 -0.164 0.000 1.168 94 P CA 1.099 64.047 63.100 -0.253 0.000 0.779 94 P CB -0.148 31.266 31.700 -0.477 0.000 0.844 95 H N 0.820 119.812 119.070 -0.130 0.000 2.317 95 H HA 0.231 4.787 4.556 0.000 0.000 0.231 95 H C -1.616 173.340 175.328 -0.620 0.000 1.442 95 H CA -2.145 53.578 56.048 -0.542 0.000 1.336 95 H CB 0.724 30.040 29.762 -0.743 0.000 1.533 95 H HN 0.089 nan 8.280 nan 0.000 0.522 96 P HA -0.236 nan 4.420 nan 0.000 0.222 96 P C 1.032 178.298 177.300 -0.057 0.000 1.142 96 P CA 1.049 64.128 63.100 -0.035 0.000 0.788 96 P CB -0.194 31.484 31.700 -0.037 0.000 0.767 97 F N -2.134 117.857 119.950 0.068 0.000 2.558 97 F HA 0.203 4.730 4.527 0.000 0.000 0.298 97 F C 1.252 177.070 175.800 0.030 0.000 1.119 97 F CA -0.299 57.717 58.000 0.027 0.000 1.451 97 F CB -1.482 37.524 39.000 0.010 0.000 1.091 97 F HN -0.274 nan 8.300 nan 0.000 0.563 98 M N 2.244 121.649 119.600 -0.325 0.000 2.108 98 M HA 0.342 4.822 4.480 0.000 0.000 0.347 98 M C -0.411 175.923 176.300 0.057 0.000 1.326 98 M CA 0.397 55.591 55.300 -0.176 0.000 1.126 98 M CB 0.889 33.223 32.600 -0.443 0.000 1.606 98 M HN 0.032 nan 8.290 nan 0.000 0.462 99 R N 1.337 121.898 120.500 0.103 0.000 2.670 99 R HA 0.832 5.172 4.340 0.000 0.000 0.289 99 R C -0.260 175.974 176.300 -0.110 0.000 0.965 99 R CA -0.671 55.429 56.100 0.000 0.000 0.899 99 R CB 2.395 32.665 30.300 -0.050 0.000 1.173 99 R HN 0.831 nan 8.270 nan 0.000 0.456 100 G N 0.976 109.339 108.800 -0.727 0.000 2.680 100 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 100 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 100 G C -1.673 172.674 174.900 -0.922 0.000 1.355 100 G CA -0.447 44.048 45.100 -1.009 0.000 0.903 100 G HN 0.387 nan 8.290 nan 0.000 0.474 101 K N -0.232 119.996 120.400 -0.286 0.000 2.498 101 K HA 0.613 4.933 4.320 0.000 0.000 0.254 101 K C -1.824 174.889 176.600 0.188 0.000 0.933 101 K CA -0.635 55.653 56.287 0.001 0.000 0.806 101 K CB 2.741 35.211 32.500 -0.051 0.000 1.301 101 K HN 0.311 nan 8.250 nan 0.000 0.432 102 V N 3.919 123.972 119.914 0.231 0.000 2.376 102 V HA 0.274 4.394 4.120 0.000 0.000 0.287 102 V C -0.622 175.373 176.094 -0.165 0.000 1.015 102 V CA -0.886 61.432 62.300 0.031 0.000 0.834 102 V CB 1.603 33.404 31.823 -0.037 0.000 1.001 102 V HN 0.533 nan 8.190 nan 0.000 0.428 103 V N 6.328 126.055 119.914 -0.312 0.000 2.320 103 V HA 0.262 4.382 4.120 0.000 0.000 0.265 103 V C 0.160 176.072 176.094 -0.303 0.000 1.048 103 V CA -0.395 61.661 62.300 -0.406 0.000 0.865 103 V CB 1.428 32.791 31.823 -0.767 0.000 1.043 103 V HN 0.611 nan 8.190 nan 0.000 0.474 104 V N 6.076 125.862 119.914 -0.215 0.000 2.408 104 V HA 0.345 4.465 4.120 0.000 0.000 0.267 104 V C 0.370 176.438 176.094 -0.043 0.000 1.047 104 V CA -0.323 61.925 62.300 -0.086 0.000 0.937 104 V CB 0.790 32.669 31.823 0.094 0.000 0.999 104 V HN 0.906 nan 8.190 nan 0.000 0.472 105 E N 0.000 120.189 120.200 -0.018 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.403 56.400 0.004 0.000 0.976 105 E CB 0.000 29.712 29.700 0.021 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440