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 1zcp_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CACAKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.011 54.000 0.018 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 K N -0.151 120.245 120.400 -0.006 0.000 2.348 3 K HA 0.389 4.709 4.320 -0.001 0.000 0.194 3 K C 0.589 177.165 176.600 -0.040 0.000 1.052 3 K CA -0.071 56.207 56.287 -0.016 0.000 1.004 3 K CB 1.258 33.752 32.500 -0.010 0.000 0.873 3 K HN 0.447 nan 8.250 nan 0.000 0.523 4 I N 2.291 122.822 120.570 -0.065 0.000 2.575 4 I HA 0.088 4.257 4.170 -0.001 0.000 0.285 4 I C 0.196 176.199 176.117 -0.190 0.000 1.085 4 I CA -0.284 60.930 61.300 -0.143 0.000 1.403 4 I CB 0.726 38.603 38.000 -0.205 0.000 1.409 4 I HN -0.072 nan 8.210 nan 0.000 0.557 5 I N 5.265 125.708 120.570 -0.211 0.000 2.392 5 I HA 0.245 4.415 4.170 -0.001 0.000 0.295 5 I C -0.062 175.885 176.117 -0.283 0.000 0.985 5 I CA -0.566 60.633 61.300 -0.168 0.000 1.221 5 I CB 0.785 38.725 38.000 -0.100 0.000 1.366 5 I HN 0.459 nan 8.210 nan 0.000 0.467 6 H N 6.796 125.871 119.070 0.008 0.000 2.467 6 H HA 0.533 5.088 4.556 -0.001 0.000 0.326 6 H C -0.515 174.829 175.328 0.027 0.000 1.094 6 H CA -0.404 55.665 56.048 0.035 0.000 1.253 6 H CB 1.657 31.451 29.762 0.053 0.000 1.439 6 H HN 0.345 nan 8.280 nan 0.000 0.479 7 L N 1.658 122.950 121.223 0.116 0.000 2.331 7 L HA 0.550 4.889 4.340 -0.001 0.000 0.268 7 L C 0.771 177.696 176.870 0.092 0.000 1.015 7 L CA -0.818 54.078 54.840 0.093 0.000 0.807 7 L CB 1.896 44.019 42.059 0.106 0.000 1.293 7 L HN 0.634 nan 8.230 nan 0.000 0.451 8 T N -5.128 109.486 114.554 0.101 0.000 2.865 8 T HA 0.285 4.634 4.350 -0.001 0.000 0.294 8 T C 0.085 174.848 174.700 0.106 0.000 1.119 8 T CA -0.733 61.413 62.100 0.075 0.000 1.007 8 T CB 1.766 70.669 68.868 0.059 0.000 1.225 8 T HN 0.437 nan 8.240 nan 0.000 0.515 9 D N 0.477 120.918 120.400 0.069 0.000 2.178 9 D HA 0.011 4.650 4.640 -0.001 0.000 0.202 9 D C 2.132 178.502 176.300 0.117 0.000 0.974 9 D CA 1.851 55.897 54.000 0.077 0.000 0.841 9 D CB -0.639 40.184 40.800 0.039 0.000 0.953 9 D HN 0.886 nan 8.370 nan 0.000 0.478 10 D N 0.439 120.892 120.400 0.088 0.000 2.149 10 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 10 D C 2.122 178.475 176.300 0.089 0.000 0.972 10 D CA 1.612 55.659 54.000 0.079 0.000 0.835 10 D CB -0.484 40.346 40.800 0.051 0.000 0.966 10 D HN 0.308 nan 8.370 nan 0.000 0.476 11 S N -1.414 114.343 115.700 0.094 0.000 2.470 11 S HA 0.068 4.538 4.470 -0.001 0.000 0.225 11 S C 1.815 176.459 174.600 0.072 0.000 1.006 11 S CA 0.601 58.841 58.200 0.067 0.000 0.934 11 S CB -0.464 62.765 63.200 0.047 0.000 0.778 11 S HN 0.431 nan 8.310 nan 0.000 0.517 12 F N 3.626 123.567 119.950 -0.016 0.000 2.085 12 F HA -0.232 4.295 4.527 -0.001 0.000 0.299 12 F C 2.206 177.978 175.800 -0.047 0.000 1.096 12 F CA 2.051 60.029 58.000 -0.037 0.000 1.227 12 F CB -0.593 38.418 39.000 0.017 0.000 0.983 12 F HN 0.289 nan 8.300 nan 0.000 0.482 13 D N -0.455 119.991 120.400 0.076 0.000 2.120 13 D HA -0.237 4.402 4.640 -0.001 0.000 0.191 13 D C 2.118 178.359 176.300 -0.097 0.000 0.994 13 D CA 2.912 56.912 54.000 0.000 0.000 0.838 13 D CB -0.518 40.319 40.800 0.061 0.000 0.976 13 D HN 0.413 nan 8.370 nan 0.000 0.447 14 T N -2.272 112.247 114.554 -0.059 0.000 3.035 14 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 14 T C 1.346 175.977 174.700 -0.115 0.000 1.109 14 T CA 1.066 63.124 62.100 -0.071 0.000 1.119 14 T CB -0.013 68.835 68.868 -0.035 0.000 0.900 14 T HN -0.056 nan 8.240 nan 0.000 0.503 15 D N 0.154 120.457 120.400 -0.162 0.000 2.271 15 D HA 0.146 4.785 4.640 -0.001 0.000 0.206 15 D C 1.830 177.934 176.300 -0.326 0.000 0.967 15 D CA 0.446 54.327 54.000 -0.197 0.000 0.867 15 D CB 0.467 41.172 40.800 -0.158 0.000 0.960 15 D HN 0.411 nan 8.370 nan 0.000 0.509 16 V N -0.827 118.775 119.914 -0.520 0.000 3.279 16 V HA 0.086 4.205 4.120 -0.001 0.000 0.213 16 V C 2.240 178.016 176.094 -0.529 0.000 1.335 16 V CA -0.126 61.756 62.300 -0.697 0.000 1.317 16 V CB -0.199 30.771 31.823 -1.422 0.000 1.209 16 V HN 0.014 nan 8.190 nan 0.000 0.525 17 L N 1.261 122.177 121.223 -0.513 0.000 2.013 17 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 17 L C 2.582 179.392 176.870 -0.100 0.000 1.073 17 L CA 2.515 57.233 54.840 -0.203 0.000 0.753 17 L CB -0.620 41.402 42.059 -0.062 0.000 0.890 17 L HN 0.486 nan 8.230 nan 0.000 0.432 18 K N -0.046 120.292 120.400 -0.105 0.000 2.504 18 K HA 0.522 4.841 4.320 -0.001 0.000 0.199 18 K C 0.469 177.030 176.600 -0.065 0.000 1.028 18 K CA 0.639 56.891 56.287 -0.059 0.000 1.164 18 K CB -0.735 31.739 32.500 -0.043 0.000 0.877 18 K HN 0.388 nan 8.250 nan 0.000 0.508 19 A N 0.220 122.984 122.820 -0.093 0.000 2.312 19 A HA 0.625 4.944 4.320 -0.001 0.000 0.328 19 A C 0.037 177.595 177.584 -0.044 0.000 1.158 19 A CA 0.152 52.143 52.037 -0.077 0.000 0.821 19 A CB 0.394 19.326 19.000 -0.114 0.000 1.170 19 A HN 0.586 nan 8.150 nan 0.000 0.490 20 D N -0.112 120.271 120.400 -0.029 0.000 2.163 20 D HA 0.702 5.341 4.640 -0.001 0.000 0.248 20 D C 0.471 176.765 176.300 -0.010 0.000 1.035 20 D CA 0.308 54.301 54.000 -0.012 0.000 0.872 20 D CB 1.245 42.040 40.800 -0.008 0.000 1.183 20 D HN 2.250 nan 8.370 nan 0.000 0.445 21 G N -1.093 107.708 108.800 0.001 0.000 2.603 21 G HA2 0.491 4.450 3.960 -0.001 0.000 0.686 21 G HA3 0.491 4.450 3.960 -0.001 0.000 0.686 21 G C 0.078 174.984 174.900 0.011 0.000 1.286 21 G CA -0.089 45.013 45.100 0.003 0.000 0.871 21 G HN 1.876 nan 8.290 nan 0.000 0.568 22 A N -0.297 122.529 122.820 0.010 0.000 2.366 22 A HA 0.732 5.052 4.320 -0.001 0.000 0.272 22 A C 0.408 178.002 177.584 0.017 0.000 1.135 22 A CA 0.092 52.139 52.037 0.016 0.000 0.804 22 A CB -0.021 18.975 19.000 -0.008 0.000 1.064 22 A HN 1.361 nan 8.150 nan 0.000 0.499 23 I N 2.850 123.452 120.570 0.053 0.000 2.439 23 I HA 0.272 4.442 4.170 -0.001 0.000 0.285 23 I C -0.848 175.335 176.117 0.110 0.000 1.021 23 I CA -0.663 60.660 61.300 0.040 0.000 1.091 23 I CB 1.698 39.687 38.000 -0.018 0.000 1.242 23 I HN 0.516 nan 8.210 nan 0.000 0.439 24 L N 8.230 129.491 121.223 0.064 0.000 2.260 24 L HA 0.494 4.833 4.340 -0.001 0.000 0.289 24 L C -0.536 176.401 176.870 0.112 0.000 1.057 24 L CA -0.123 54.782 54.840 0.108 0.000 0.811 24 L CB 1.208 43.294 42.059 0.045 0.000 1.184 24 L HN 0.371 nan 8.230 nan 0.000 0.429 25 V N 4.357 124.402 119.914 0.217 0.000 2.398 25 V HA 0.337 4.457 4.120 -0.001 0.000 0.286 25 V C -0.527 175.664 176.094 0.161 0.000 1.026 25 V CA -0.661 61.733 62.300 0.158 0.000 0.868 25 V CB 1.500 33.502 31.823 0.298 0.000 0.982 25 V HN 0.730 nan 8.190 nan 0.000 0.443 26 D N 4.025 124.438 120.400 0.022 0.000 2.373 26 D HA 0.377 5.017 4.640 -0.001 0.000 0.227 26 D C -0.878 175.469 176.300 0.078 0.000 1.091 26 D CA -0.259 53.798 54.000 0.095 0.000 0.840 26 D CB 0.656 41.470 40.800 0.023 0.000 1.060 26 D HN 0.287 nan 8.370 nan 0.000 0.502 27 F N 5.336 125.389 119.950 0.170 0.000 2.371 27 F HA 0.413 4.939 4.527 -0.001 0.000 0.363 27 F C 0.176 176.073 175.800 0.163 0.000 1.122 27 F CA -0.629 57.454 58.000 0.138 0.000 1.129 27 F CB 0.567 39.598 39.000 0.052 0.000 1.173 27 F HN 0.323 nan 8.300 nan 0.000 0.489 28 W N 2.360 123.653 121.300 -0.012 0.000 3.060 28 W HA 0.910 5.570 4.660 -0.001 0.000 0.346 28 W C -1.908 174.479 176.519 -0.219 0.000 1.194 28 W CA -2.079 55.194 57.345 -0.120 0.000 1.105 28 W CB 1.292 30.684 29.460 -0.113 0.000 1.487 28 W HN 0.612 nan 8.180 nan 0.000 0.592 29 A N -0.848 121.704 122.820 -0.447 0.000 2.577 29 A HA 0.523 4.842 4.320 -0.001 0.000 0.297 29 A C 0.275 177.578 177.584 -0.468 0.000 1.060 29 A CA 0.188 51.708 52.037 -0.862 0.000 0.697 29 A CB 0.771 18.982 19.000 -1.315 0.000 1.281 29 A HN 1.209 nan 8.150 nan 0.000 0.402 30 E N 1.331 121.358 120.200 -0.289 0.000 2.267 30 E HA -0.161 4.189 4.350 -0.001 0.000 0.197 30 E C 1.268 177.894 176.600 0.044 0.000 0.998 30 E CA 1.691 58.122 56.400 0.051 0.000 0.830 30 E CB -0.730 29.038 29.700 0.114 0.000 0.751 30 E HN 1.245 nan 8.360 nan 0.000 0.491 31 W N -1.812 119.523 121.300 0.058 0.000 3.377 31 W HA 0.412 5.072 4.660 -0.000 0.000 0.277 31 W C 0.396 176.948 176.519 0.055 0.000 1.311 31 W CA -0.309 57.062 57.345 0.044 0.000 1.703 31 W CB -0.937 28.533 29.460 0.016 0.000 1.095 31 W HN 0.338 nan 8.180 nan 0.000 0.715 32 C N 2.226 121.506 119.300 -0.033 0.000 2.455 32 C HA 0.666 5.126 4.460 -0.001 0.000 0.321 32 C C 1.763 176.767 174.990 0.022 0.000 1.102 32 C CA 0.230 59.254 59.018 0.010 0.000 1.413 32 C CB 0.211 27.819 27.740 -0.221 0.000 1.952 32 C HN 0.381 nan 8.230 nan 0.000 0.428 33 A N 2.825 125.686 122.820 0.068 0.000 2.024 33 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 33 A C 1.935 179.536 177.584 0.029 0.000 1.164 33 A CA 2.400 54.468 52.037 0.051 0.000 0.643 33 A CB -0.603 18.431 19.000 0.056 0.000 0.806 33 A HN 0.952 nan 8.150 nan 0.000 0.451 34 C N -1.381 117.936 119.300 0.027 0.000 2.467 34 C HA 0.236 4.695 4.460 -0.001 0.000 0.279 34 C C 3.152 178.145 174.990 0.005 0.000 1.347 34 C CA 0.356 59.382 59.018 0.014 0.000 1.748 34 C CB -1.153 26.599 27.740 0.019 0.000 1.977 34 C HN 0.715 nan 8.230 nan 0.000 0.501 35 A N 0.673 123.499 122.820 0.010 0.000 2.121 35 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 35 A C 2.175 179.771 177.584 0.021 0.000 1.154 35 A CA 2.041 54.098 52.037 0.033 0.000 0.679 35 A CB -0.443 18.580 19.000 0.037 0.000 0.795 35 A HN 0.606 nan 8.150 nan 0.000 0.458 36 K N -0.178 120.223 120.400 0.003 0.000 2.353 36 K HA 0.331 4.650 4.320 -0.001 0.000 0.195 36 K C 1.609 178.162 176.600 -0.078 0.000 1.031 36 K CA 0.798 57.048 56.287 -0.061 0.000 1.079 36 K CB -0.892 31.608 32.500 0.001 0.000 0.857 36 K HN 0.821 nan 8.250 nan 0.000 0.535 37 M N -0.516 119.057 119.600 -0.045 0.000 2.541 37 M HA 0.276 4.756 4.480 -0.001 0.000 0.252 37 M C 1.686 177.955 176.300 -0.052 0.000 1.125 37 M CA 0.890 56.165 55.300 -0.041 0.000 1.091 37 M CB -0.374 32.215 32.600 -0.019 0.000 1.420 37 M HN 0.246 nan 8.290 nan 0.000 0.486 38 I N -2.610 117.920 120.570 -0.068 0.000 3.875 38 I HA 0.441 4.611 4.170 -0.001 0.000 0.329 38 I C 1.983 178.038 176.117 -0.102 0.000 1.295 38 I CA 0.051 61.310 61.300 -0.068 0.000 1.129 38 I CB -0.221 37.746 38.000 -0.055 0.000 1.008 38 I HN 0.148 nan 8.210 nan 0.000 0.413 39 A N 2.550 125.283 122.820 -0.145 0.000 1.898 39 A HA 0.089 4.408 4.320 -0.001 0.000 0.216 39 A C 0.169 177.679 177.584 -0.122 0.000 1.181 39 A CA 1.324 53.247 52.037 -0.189 0.000 0.620 39 A CB -1.688 17.155 19.000 -0.262 0.000 0.819 39 A HN 0.368 nan 8.150 nan 0.000 0.442 40 P HA -0.128 nan 4.420 nan 0.000 0.215 40 P C 1.346 178.620 177.300 -0.043 0.000 1.153 40 P CA 0.934 63.999 63.100 -0.058 0.000 0.853 40 P CB -0.134 31.540 31.700 -0.044 0.000 0.788 41 I N -1.395 119.150 120.570 -0.040 0.000 2.208 41 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 41 I C 2.267 178.371 176.117 -0.023 0.000 1.097 41 I CA 1.335 62.622 61.300 -0.022 0.000 1.363 41 I CB -0.688 37.301 38.000 -0.019 0.000 1.051 41 I HN -0.078 nan 8.210 nan 0.000 0.413 42 L N 0.297 121.491 121.223 -0.050 0.000 2.131 42 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 42 L C 2.166 179.011 176.870 -0.042 0.000 1.092 42 L CA 1.219 56.025 54.840 -0.056 0.000 0.759 42 L CB -0.607 41.394 42.059 -0.098 0.000 0.903 42 L HN 0.298 nan 8.230 nan 0.000 0.435 43 D N -0.089 120.286 120.400 -0.042 0.000 2.117 43 D HA -0.166 4.473 4.640 -0.001 0.000 0.198 43 D C 2.077 178.377 176.300 -0.000 0.000 0.982 43 D CA 1.169 55.153 54.000 -0.027 0.000 0.828 43 D CB -0.018 40.764 40.800 -0.030 0.000 0.967 43 D HN 0.444 nan 8.370 nan 0.000 0.464 44 E N 0.472 120.677 120.200 0.008 0.000 2.072 44 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 44 E C 2.227 178.870 176.600 0.072 0.000 0.985 44 E CA 0.428 56.846 56.400 0.030 0.000 0.801 44 E CB 0.090 29.806 29.700 0.028 0.000 0.750 44 E HN 0.234 nan 8.360 nan 0.000 0.452 45 I N 1.497 122.116 120.570 0.082 0.000 2.286 45 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 45 I C 2.514 178.738 176.117 0.177 0.000 1.115 45 I CA 1.113 62.506 61.300 0.155 0.000 1.392 45 I CB -1.360 36.657 38.000 0.027 0.000 1.065 45 I HN 0.018 nan 8.210 nan 0.000 0.418 46 A N 0.434 123.298 122.820 0.073 0.000 1.930 46 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 46 A C 1.952 179.577 177.584 0.068 0.000 1.175 46 A CA 1.705 53.775 52.037 0.055 0.000 0.627 46 A CB -0.438 18.564 19.000 0.002 0.000 0.815 46 A HN 0.357 nan 8.150 nan 0.000 0.443 47 D N -0.261 120.172 120.400 0.055 0.000 2.162 47 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 47 D C 1.763 178.077 176.300 0.024 0.000 0.967 47 D CA 1.263 55.282 54.000 0.031 0.000 0.840 47 D CB -0.318 40.491 40.800 0.014 0.000 0.972 47 D HN 0.661 nan 8.370 nan 0.000 0.482 48 E N -0.708 119.519 120.200 0.045 0.000 2.285 48 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 48 E C 0.802 177.272 176.600 -0.217 0.000 0.997 48 E CA 0.459 56.819 56.400 -0.068 0.000 0.845 48 E CB 0.084 29.740 29.700 -0.074 0.000 0.782 48 E HN 0.355 nan 8.360 nan 0.000 0.491 49 Y N 0.592 120.882 120.300 -0.016 0.000 2.467 49 Y HA 0.113 4.662 4.550 -0.001 0.000 0.250 49 Y C 0.653 176.541 175.900 -0.020 0.000 1.155 49 Y CA -0.619 57.469 58.100 -0.019 0.000 1.249 49 Y CB 0.193 38.642 38.460 -0.020 0.000 1.146 49 Y HN -0.058 nan 8.280 nan 0.000 0.524 50 Q N 1.108 120.953 119.800 0.076 0.000 2.310 50 Q HA 0.228 4.567 4.340 -0.001 0.000 0.315 50 Q C 1.394 177.405 176.000 0.019 0.000 1.081 50 Q CA 1.530 57.355 55.803 0.038 0.000 0.981 50 Q CB 0.377 29.122 28.738 0.012 0.000 1.184 50 Q HN 0.633 nan 8.270 nan 0.000 0.389 51 G N 1.800 110.612 108.800 0.018 0.000 2.336 51 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.233 51 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.233 51 G C 0.847 175.758 174.900 0.019 0.000 1.053 51 G CA 0.820 45.925 45.100 0.009 0.000 0.625 51 G HN 1.057 nan 8.290 nan 0.000 0.511 52 K N -1.179 119.247 120.400 0.044 0.000 2.367 52 K HA 0.827 5.147 4.320 -0.001 0.000 0.195 52 K C 0.542 177.188 176.600 0.078 0.000 1.060 52 K CA 1.473 57.798 56.287 0.063 0.000 1.022 52 K CB 0.686 33.240 32.500 0.090 0.000 0.894 52 K HN 1.699 nan 8.250 nan 0.000 0.540 53 L N -0.661 120.614 121.223 0.085 0.000 2.545 53 L HA 0.558 4.898 4.340 -0.001 0.000 0.258 53 L C -1.529 175.359 176.870 0.030 0.000 0.942 53 L CA -0.108 54.762 54.840 0.051 0.000 0.855 53 L CB 2.210 44.296 42.059 0.044 0.000 1.374 53 L HN -0.018 nan 8.230 nan 0.000 0.411 54 T N 3.035 117.589 114.554 0.000 0.000 2.823 54 T HA 0.734 5.083 4.350 -0.001 0.000 0.279 54 T C -0.926 173.756 174.700 -0.030 0.000 0.998 54 T CA -0.381 61.708 62.100 -0.018 0.000 0.994 54 T CB 1.608 70.456 68.868 -0.034 0.000 0.960 54 T HN 0.423 nan 8.240 nan 0.000 0.448 55 V N 2.503 122.391 119.914 -0.044 0.000 2.398 55 V HA 0.822 4.942 4.120 -0.001 0.000 0.286 55 V C 0.115 176.149 176.094 -0.100 0.000 1.026 55 V CA -0.767 61.497 62.300 -0.060 0.000 0.868 55 V CB 1.149 32.935 31.823 -0.063 0.000 0.982 55 V HN 1.081 nan 8.190 nan 0.000 0.443 56 A N 5.066 127.828 122.820 -0.096 0.000 2.423 56 A HA 0.938 5.257 4.320 -0.001 0.000 0.304 56 A C -0.700 176.804 177.584 -0.132 0.000 1.104 56 A CA -0.886 51.070 52.037 -0.135 0.000 0.757 56 A CB 1.747 20.677 19.000 -0.116 0.000 1.313 56 A HN 0.778 nan 8.150 nan 0.000 0.423 57 K N 0.380 120.691 120.400 -0.147 0.000 2.427 57 K HA 0.643 4.963 4.320 -0.001 0.000 0.252 57 K C -1.799 174.835 176.600 0.057 0.000 0.931 57 K CA -0.369 55.906 56.287 -0.021 0.000 0.793 57 K CB 2.672 35.172 32.500 0.001 0.000 1.211 57 K HN 0.542 nan 8.250 nan 0.000 0.426 58 L N 2.782 123.991 121.223 -0.023 0.000 2.406 58 L HA 0.356 4.696 4.340 -0.001 0.000 0.270 58 L C -1.031 175.705 176.870 -0.222 0.000 0.982 58 L CA -0.663 54.087 54.840 -0.150 0.000 0.843 58 L CB 1.289 43.072 42.059 -0.461 0.000 1.225 58 L HN 0.605 nan 8.230 nan 0.000 0.412 59 N N 5.254 123.774 118.700 -0.300 0.000 2.442 59 N HA 0.086 4.825 4.740 -0.001 0.000 0.265 59 N C 0.974 176.254 175.510 -0.384 0.000 1.138 59 N CA -0.149 52.447 53.050 -0.755 0.000 0.956 59 N CB 1.100 39.152 38.487 -0.726 0.000 1.067 59 N HN 0.829 nan 8.380 nan 0.000 0.474 60 I N 0.110 120.485 120.570 -0.325 0.000 3.444 60 I HA 0.077 4.246 4.170 -0.001 0.000 0.287 60 I C 0.607 176.698 176.117 -0.044 0.000 1.302 60 I CA 0.394 61.642 61.300 -0.087 0.000 1.368 60 I CB 0.057 38.075 38.000 0.029 0.000 1.048 60 I HN 0.247 nan 8.210 nan 0.000 0.487 61 D N 1.385 121.715 120.400 -0.117 0.000 2.149 61 D HA -0.146 4.494 4.640 -0.001 0.000 0.206 61 D C 2.471 178.757 176.300 -0.025 0.000 0.967 61 D CA 1.743 55.738 54.000 -0.007 0.000 0.848 61 D CB 0.209 40.990 40.800 -0.031 0.000 0.998 61 D HN 0.483 nan 8.370 nan 0.000 0.474 62 Q N -0.877 118.878 119.800 -0.074 0.000 2.392 62 Q HA 0.215 4.554 4.340 -0.001 0.000 0.203 62 Q C 0.037 176.020 176.000 -0.029 0.000 0.917 62 Q CA 0.083 55.861 55.803 -0.043 0.000 0.939 62 Q CB -0.236 28.472 28.738 -0.049 0.000 1.063 62 Q HN 0.240 nan 8.270 nan 0.000 0.516 63 N N 1.550 120.227 118.700 -0.037 0.000 2.762 63 N HA 0.236 4.975 4.740 -0.001 0.000 0.252 63 N C -2.503 173.010 175.510 0.005 0.000 1.269 63 N CA -1.211 51.831 53.050 -0.014 0.000 0.799 63 N CB 2.119 40.594 38.487 -0.021 0.000 1.173 63 N HN 0.261 nan 8.380 nan 0.000 0.516 64 P HA 0.105 nan 4.420 nan 0.000 0.255 64 P C 1.033 178.346 177.300 0.022 0.000 1.248 64 P CA 0.339 63.455 63.100 0.027 0.000 0.807 64 P CB 0.516 32.229 31.700 0.022 0.000 1.150 65 G N -0.221 108.588 108.800 0.014 0.000 2.595 65 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.213 65 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.213 65 G C 1.300 176.197 174.900 -0.005 0.000 1.141 65 G CA 0.583 45.685 45.100 0.004 0.000 0.806 65 G HN 0.148 nan 8.290 nan 0.000 0.530 66 T N 1.741 116.296 114.554 0.002 0.000 2.735 66 T HA 0.114 4.464 4.350 -0.001 0.000 0.256 66 T C 2.874 177.632 174.700 0.097 0.000 1.042 66 T CA 1.307 63.400 62.100 -0.012 0.000 1.147 66 T CB -0.424 68.353 68.868 -0.152 0.000 0.865 66 T HN 0.294 nan 8.240 nan 0.000 0.421 67 A N 2.481 125.378 122.820 0.129 0.000 1.869 67 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 67 A C 0.167 177.723 177.584 -0.047 0.000 1.203 67 A CA 1.866 53.867 52.037 -0.060 0.000 0.638 67 A CB -1.842 17.164 19.000 0.010 0.000 0.831 67 A HN 0.374 nan 8.150 nan 0.000 0.450 68 P HA -0.128 nan 4.420 nan 0.000 0.217 68 P C 1.773 179.029 177.300 -0.074 0.000 1.148 68 P CA 2.593 65.671 63.100 -0.036 0.000 0.828 68 P CB -0.179 31.507 31.700 -0.022 0.000 0.783 69 K N -0.872 119.465 120.400 -0.104 0.000 2.103 69 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 69 K C 1.498 177.841 176.600 -0.428 0.000 1.048 69 K CA 1.723 57.852 56.287 -0.263 0.000 0.930 69 K CB -2.125 30.177 32.500 -0.329 0.000 0.716 69 K HN 0.297 nan 8.250 nan 0.000 0.444 70 Y N 0.208 120.459 120.300 -0.081 0.000 2.583 70 Y HA 0.379 4.928 4.550 -0.001 0.000 0.294 70 Y C 1.651 177.484 175.900 -0.112 0.000 1.170 70 Y CA -0.438 57.611 58.100 -0.085 0.000 1.265 70 Y CB -0.200 38.189 38.460 -0.117 0.000 1.119 70 Y HN 0.368 nan 8.280 nan 0.000 0.522 71 G N 1.422 110.202 108.800 -0.034 0.000 2.379 71 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.297 71 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.297 71 G C 0.130 175.005 174.900 -0.041 0.000 1.004 71 G CA 0.150 45.229 45.100 -0.035 0.000 0.921 71 G HN 0.469 nan 8.290 nan 0.000 0.511 72 I N -0.749 119.778 120.570 -0.072 0.000 2.471 72 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 72 I C 1.652 177.738 176.117 -0.052 0.000 1.079 72 I CA -0.305 60.931 61.300 -0.106 0.000 1.398 72 I CB 0.936 38.787 38.000 -0.249 0.000 1.403 72 I HN 0.169 nan 8.210 nan 0.000 0.530 73 R N 3.802 124.285 120.500 -0.028 0.000 2.140 73 R HA 0.231 4.571 4.340 -0.001 0.000 0.200 73 R C 0.778 177.100 176.300 0.036 0.000 1.069 73 R CA 0.034 56.137 56.100 0.005 0.000 1.088 73 R CB 0.285 30.587 30.300 0.003 0.000 1.012 73 R HN 0.741 nan 8.270 nan 0.000 0.500 74 G N 1.477 110.293 108.800 0.026 0.000 2.453 74 G HA2 0.600 4.560 3.960 -0.001 0.000 0.323 74 G HA3 0.600 4.560 3.960 -0.001 0.000 0.323 74 G C -0.520 174.404 174.900 0.039 0.000 1.198 74 G CA -0.659 44.474 45.100 0.054 0.000 0.959 74 G HN 0.172 nan 8.290 nan 0.000 0.482 75 I N -0.986 119.615 120.570 0.052 0.000 2.957 75 I HA 0.728 4.898 4.170 -0.001 0.000 0.310 75 I C -2.415 173.712 176.117 0.017 0.000 1.063 75 I CA -2.950 58.367 61.300 0.029 0.000 1.033 75 I CB 2.674 40.670 38.000 -0.006 0.000 1.230 75 I HN 0.258 nan 8.210 nan 0.000 0.447 76 P HA 0.216 nan 4.420 nan 0.000 0.276 76 P C -0.753 176.577 177.300 0.049 0.000 1.230 76 P CA 0.088 63.223 63.100 0.058 0.000 0.776 76 P CB 1.261 32.992 31.700 0.052 0.000 0.888 77 T N 3.488 118.103 114.554 0.101 0.000 2.824 77 T HA 0.474 4.823 4.350 -0.001 0.000 0.282 77 T C -0.131 174.661 174.700 0.154 0.000 0.993 77 T CA -0.425 61.709 62.100 0.058 0.000 0.967 77 T CB 0.616 69.475 68.868 -0.014 0.000 0.960 77 T HN 0.219 nan 8.240 nan 0.000 0.441 78 L N 3.764 125.019 121.223 0.054 0.000 2.307 78 L HA 0.604 4.943 4.340 -0.001 0.000 0.284 78 L C -1.004 175.941 176.870 0.126 0.000 1.023 78 L CA -0.936 53.971 54.840 0.113 0.000 0.810 78 L CB 1.300 43.362 42.059 0.006 0.000 1.231 78 L HN 0.328 nan 8.230 nan 0.000 0.423 79 L N 4.301 125.683 121.223 0.265 0.000 2.319 79 L HA 0.436 4.775 4.340 -0.001 0.000 0.281 79 L C -0.701 176.308 176.870 0.231 0.000 1.005 79 L CA -0.256 54.695 54.840 0.184 0.000 0.828 79 L CB 1.735 43.939 42.059 0.243 0.000 1.227 79 L HN 0.367 nan 8.230 nan 0.000 0.415 80 L N 4.954 126.259 121.223 0.137 0.000 2.259 80 L HA 0.532 4.872 4.340 -0.001 0.000 0.288 80 L C -0.976 175.877 176.870 -0.029 0.000 1.051 80 L CA 0.349 55.255 54.840 0.111 0.000 0.824 80 L CB -0.059 42.027 42.059 0.045 0.000 1.206 80 L HN 0.278 nan 8.230 nan 0.000 0.429 81 F N 4.122 124.083 119.950 0.018 0.000 2.377 81 F HA 0.537 5.063 4.527 -0.001 0.000 0.328 81 F C 0.463 176.253 175.800 -0.016 0.000 1.094 81 F CA -0.375 57.627 58.000 0.002 0.000 1.093 81 F CB 1.255 40.243 39.000 -0.021 0.000 1.214 81 F HN 0.292 nan 8.300 nan 0.000 0.518 82 K N 2.142 122.644 120.400 0.171 0.000 2.637 82 K HA 0.196 4.515 4.320 -0.001 0.000 0.248 82 K C -0.958 175.700 176.600 0.096 0.000 0.971 82 K CA -0.722 55.618 56.287 0.089 0.000 0.858 82 K CB 1.114 33.635 32.500 0.035 0.000 1.170 82 K HN 0.597 nan 8.250 nan 0.000 0.443 83 N N 1.982 120.726 118.700 0.073 0.000 2.725 83 N HA -0.216 4.524 4.740 -0.001 0.000 0.251 83 N C 0.587 176.149 175.510 0.087 0.000 1.031 83 N CA 1.519 54.603 53.050 0.057 0.000 0.720 83 N CB -0.938 37.574 38.487 0.042 0.000 0.930 83 N HN 1.154 nan 8.380 nan 0.000 0.543 84 G N -1.401 107.469 108.800 0.118 0.000 2.212 84 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.266 84 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.266 84 G C -0.158 174.947 174.900 0.342 0.000 0.978 84 G CA 0.815 46.013 45.100 0.162 0.000 0.632 84 G HN 0.473 nan 8.290 nan 0.000 0.537 85 E N 0.084 120.454 120.200 0.283 0.000 2.191 85 E HA 0.555 4.905 4.350 -0.001 0.000 0.274 85 E C 0.395 177.038 176.600 0.072 0.000 0.948 85 E CA -0.735 55.792 56.400 0.211 0.000 0.802 85 E CB 2.222 31.987 29.700 0.110 0.000 1.137 85 E HN 0.132 nan 8.360 nan 0.000 0.397 86 V N 1.908 121.750 119.914 -0.120 0.000 2.715 86 V HA 0.184 4.303 4.120 -0.001 0.000 0.299 86 V C 0.973 176.966 176.094 -0.168 0.000 1.054 86 V CA 0.733 62.785 62.300 -0.413 0.000 1.077 86 V CB 1.134 32.730 31.823 -0.378 0.000 0.972 86 V HN 0.909 nan 8.190 nan 0.000 0.484 87 A N 3.369 126.096 122.820 -0.156 0.000 2.009 87 A HA 0.845 5.165 4.320 -0.001 0.000 0.197 87 A C 0.729 178.294 177.584 -0.030 0.000 1.471 87 A CA 0.741 52.737 52.037 -0.068 0.000 0.973 87 A CB 0.350 19.314 19.000 -0.060 0.000 1.020 87 A HN 1.271 nan 8.150 nan 0.000 0.476 88 A N -1.670 121.153 122.820 0.004 0.000 2.610 88 A HA 0.694 5.013 4.320 -0.001 0.000 0.291 88 A C -0.802 176.917 177.584 0.224 0.000 1.086 88 A CA -0.148 51.975 52.037 0.143 0.000 0.677 88 A CB 0.844 19.985 19.000 0.234 0.000 1.278 88 A HN 0.200 nan 8.150 nan 0.000 0.414 89 T N 1.351 115.996 114.554 0.151 0.000 2.916 89 T HA 0.632 4.982 4.350 -0.001 0.000 0.305 89 T C -1.329 173.217 174.700 -0.258 0.000 1.119 89 T CA -0.635 61.444 62.100 -0.036 0.000 1.008 89 T CB 1.596 70.429 68.868 -0.058 0.000 1.129 89 T HN 0.489 nan 8.240 nan 0.000 0.480 90 K N 2.228 122.394 120.400 -0.390 0.000 2.541 90 K HA 0.581 4.901 4.320 -0.001 0.000 0.250 90 K C -1.362 175.104 176.600 -0.223 0.000 0.950 90 K CA -0.558 55.475 56.287 -0.424 0.000 0.805 90 K CB 2.385 34.429 32.500 -0.760 0.000 1.166 90 K HN 0.386 nan 8.250 nan 0.000 0.430 91 V N 1.676 121.502 119.914 -0.148 0.000 2.398 91 V HA 0.782 4.902 4.120 -0.001 0.000 0.286 91 V C 0.442 176.495 176.094 -0.069 0.000 1.026 91 V CA -0.190 62.060 62.300 -0.085 0.000 0.868 91 V CB 1.052 32.840 31.823 -0.058 0.000 0.982 91 V HN 0.965 nan 8.190 nan 0.000 0.443 92 G N 3.813 112.585 108.800 -0.045 0.000 2.515 92 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 92 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 92 G C -0.387 174.492 174.900 -0.036 0.000 1.274 92 G CA -0.405 44.676 45.100 -0.032 0.000 0.874 92 G HN 1.372 nan 8.290 nan 0.000 0.631 93 A N 0.386 123.194 122.820 -0.021 0.000 2.462 93 A HA 0.795 5.115 4.320 -0.001 0.000 0.243 93 A C 0.670 178.238 177.584 -0.028 0.000 1.076 93 A CA 0.803 52.827 52.037 -0.021 0.000 0.773 93 A CB 0.058 19.051 19.000 -0.010 0.000 1.010 93 A HN 2.223 nan 8.150 nan 0.000 0.493 94 L N 0.332 121.538 121.223 -0.029 0.000 2.465 94 L HA 0.776 5.116 4.340 -0.001 0.000 0.257 94 L C 0.030 176.891 176.870 -0.014 0.000 0.988 94 L CA -0.728 54.097 54.840 -0.026 0.000 0.827 94 L CB 1.632 43.666 42.059 -0.042 0.000 1.397 94 L HN 0.748 nan 8.230 nan 0.000 0.410 95 S N 0.376 116.073 115.700 -0.005 0.000 2.617 95 S HA 0.131 4.600 4.470 -0.001 0.000 0.255 95 S C 0.810 175.415 174.600 0.010 0.000 1.318 95 S CA 0.150 58.352 58.200 0.002 0.000 0.978 95 S CB 0.947 64.151 63.200 0.007 0.000 0.961 95 S HN 0.947 nan 8.310 nan 0.000 0.582 96 K N 0.273 120.682 120.400 0.016 0.000 2.103 96 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 96 K C 2.129 178.754 176.600 0.042 0.000 1.052 96 K CA 1.124 57.428 56.287 0.028 0.000 0.945 96 K CB -1.133 31.385 32.500 0.030 0.000 0.722 96 K HN 0.800 nan 8.250 nan 0.000 0.443 97 G N 0.771 109.593 108.800 0.036 0.000 2.402 97 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 97 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 97 G C 1.288 176.217 174.900 0.049 0.000 1.162 97 G CA 0.453 45.579 45.100 0.043 0.000 0.777 97 G HN 0.375 nan 8.290 nan 0.000 0.539 98 Q N -0.659 119.164 119.800 0.038 0.000 2.084 98 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 98 Q C 2.471 178.514 176.000 0.071 0.000 0.978 98 Q CA 1.044 56.871 55.803 0.041 0.000 0.844 98 Q CB -0.262 28.484 28.738 0.014 0.000 0.898 98 Q HN 0.424 nan 8.270 nan 0.000 0.426 99 L N 1.331 122.592 121.223 0.063 0.000 2.093 99 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 99 L C 2.130 179.071 176.870 0.118 0.000 1.085 99 L CA 1.862 56.764 54.840 0.103 0.000 0.755 99 L CB -0.411 41.679 42.059 0.052 0.000 0.904 99 L HN 0.011 nan 8.230 nan 0.000 0.435 100 K N -0.515 119.934 120.400 0.083 0.000 2.097 100 K HA -0.228 4.092 4.320 -0.001 0.000 0.205 100 K C 2.148 178.802 176.600 0.090 0.000 1.050 100 K CA 1.561 57.903 56.287 0.092 0.000 0.938 100 K CB -0.170 32.412 32.500 0.138 0.000 0.718 100 K HN 0.527 nan 8.250 nan 0.000 0.442 101 E N -0.195 120.063 120.200 0.097 0.000 2.110 101 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 101 E C 1.784 178.452 176.600 0.114 0.000 0.988 101 E CA 0.940 57.393 56.400 0.089 0.000 0.804 101 E CB -0.170 29.580 29.700 0.082 0.000 0.745 101 E HN 0.416 nan 8.360 nan 0.000 0.458 102 F N 1.140 121.078 119.950 -0.020 0.000 2.046 102 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 102 F C 2.033 177.807 175.800 -0.044 0.000 1.123 102 F CA 1.390 59.370 58.000 -0.033 0.000 1.199 102 F CB -0.127 38.847 39.000 -0.044 0.000 0.972 102 F HN -0.019 nan 8.300 nan 0.000 0.474 103 L N 0.271 121.315 121.223 -0.298 0.000 2.012 103 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 103 L C 1.932 178.663 176.870 -0.232 0.000 1.073 103 L CA 1.568 56.151 54.840 -0.430 0.000 0.748 103 L CB -0.864 40.928 42.059 -0.445 0.000 0.891 103 L HN 0.171 nan 8.230 nan 0.000 0.431 104 D N -0.060 120.297 120.400 -0.072 0.000 2.350 104 D HA -0.075 4.564 4.640 -0.001 0.000 0.216 104 D C 1.918 178.195 176.300 -0.038 0.000 0.968 104 D CA 1.136 55.133 54.000 -0.004 0.000 0.894 104 D CB 0.140 40.972 40.800 0.054 0.000 0.909 104 D HN 0.333 nan 8.370 nan 0.000 0.520 105 A N 0.057 122.832 122.820 -0.076 0.000 2.238 105 A HA 0.042 4.361 4.320 -0.001 0.000 0.210 105 A C 1.487 179.012 177.584 -0.098 0.000 1.179 105 A CA 0.241 52.244 52.037 -0.056 0.000 0.827 105 A CB 0.189 19.180 19.000 -0.015 0.000 0.856 105 A HN 0.053 nan 8.150 nan 0.000 0.488 106 N N -0.750 117.843 118.700 -0.179 0.000 2.170 106 N HA 0.324 5.063 4.740 -0.001 0.000 0.222 106 N C -0.409 175.017 175.510 -0.140 0.000 1.218 106 N CA 0.173 53.111 53.050 -0.187 0.000 0.889 106 N CB 0.921 39.211 38.487 -0.329 0.000 1.083 106 N HN 0.325 nan 8.380 nan 0.000 0.520 107 L N 0.000 121.163 121.223 -0.100 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 107 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502