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 1kpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.728 174.600 0.214 0.000 1.055 1 S CA 0.000 58.295 58.200 0.159 0.000 1.107 1 S CB 0.000 63.252 63.200 0.086 0.000 0.593 2 L N 0.641 121.994 121.223 0.215 0.000 2.189 2 L HA 0.011 4.351 4.340 0.001 0.000 0.214 2 L C 2.353 179.319 176.870 0.161 0.000 1.097 2 L CA 1.774 56.750 54.840 0.228 0.000 0.764 2 L CB -1.504 40.642 42.059 0.144 0.000 0.900 2 L HN 0.795 nan 8.230 nan 0.000 0.436 3 L N -0.434 120.849 121.223 0.100 0.000 1.994 3 L HA -0.183 4.157 4.340 0.001 0.000 0.208 3 L C 2.368 179.274 176.870 0.059 0.000 1.071 3 L CA 1.742 56.613 54.840 0.053 0.000 0.745 3 L CB -0.681 41.388 42.059 0.016 0.000 0.892 3 L HN 0.199 nan 8.230 nan 0.000 0.431 4 E N -0.853 119.356 120.200 0.016 0.000 2.072 4 E HA -0.197 4.153 4.350 0.001 0.000 0.191 4 E C 1.937 178.681 176.600 0.240 0.000 0.985 4 E CA 1.387 57.807 56.400 0.034 0.000 0.801 4 E CB -0.570 28.831 29.700 -0.497 0.000 0.750 4 E HN 0.480 nan 8.360 nan 0.000 0.452 5 F N 1.039 121.046 119.950 0.096 0.000 2.102 5 F HA -0.037 4.490 4.527 0.000 0.000 0.298 5 F C 2.154 177.980 175.800 0.043 0.000 1.105 5 F CA 1.689 59.746 58.000 0.096 0.000 1.239 5 F CB -0.896 38.185 39.000 0.135 0.000 0.991 5 F HN 0.060 nan 8.300 nan 0.000 0.474 6 G N -0.147 108.657 108.800 0.006 0.000 2.422 6 G HA2 -0.324 3.636 3.960 0.001 0.000 0.218 6 G HA3 -0.324 3.636 3.960 0.001 0.000 0.218 6 G C 1.821 176.690 174.900 -0.050 0.000 1.146 6 G CA 0.876 45.902 45.100 -0.122 0.000 0.769 6 G HN 0.410 nan 8.290 nan 0.000 0.547 7 K N -0.298 120.132 120.400 0.051 0.000 2.057 7 K HA 0.027 4.347 4.320 0.001 0.000 0.206 7 K C 2.596 179.263 176.600 0.112 0.000 1.050 7 K CA 1.035 57.380 56.287 0.097 0.000 0.935 7 K CB -0.221 32.382 32.500 0.171 0.000 0.715 7 K HN 0.293 nan 8.250 nan 0.000 0.439 8 M N 0.517 120.183 119.600 0.110 0.000 2.117 8 M HA -0.170 4.310 4.480 0.001 0.000 0.262 8 M C 2.135 178.423 176.300 -0.020 0.000 1.065 8 M CA 1.557 56.877 55.300 0.033 0.000 1.114 8 M CB -0.303 32.277 32.600 -0.033 0.000 1.361 8 M HN 0.174 nan 8.290 nan 0.000 0.408 9 I N 0.014 120.520 120.570 -0.106 0.000 2.226 9 I HA -0.292 3.878 4.170 0.001 0.000 0.245 9 I C 2.422 178.498 176.117 -0.067 0.000 1.100 9 I CA 0.898 62.109 61.300 -0.148 0.000 1.374 9 I CB -0.419 37.381 38.000 -0.333 0.000 1.057 9 I HN 0.275 nan 8.210 nan 0.000 0.413 10 L N 0.981 122.178 121.223 -0.044 0.000 2.056 10 L HA -0.182 4.159 4.340 0.001 0.000 0.207 10 L C 2.347 179.218 176.870 0.002 0.000 1.078 10 L CA 1.864 56.694 54.840 -0.016 0.000 0.749 10 L CB -0.677 41.377 42.059 -0.009 0.000 0.901 10 L HN 0.196 nan 8.230 nan 0.000 0.433 11 E N -0.732 119.482 120.200 0.022 0.000 2.110 11 E HA -0.190 4.161 4.350 0.001 0.000 0.193 11 E C 1.907 178.520 176.600 0.023 0.000 0.988 11 E CA 1.253 57.675 56.400 0.037 0.000 0.804 11 E CB -0.049 29.699 29.700 0.080 0.000 0.745 11 E HN 0.541 nan 8.360 nan 0.000 0.458 12 E N -0.216 119.992 120.200 0.012 0.000 2.140 12 E HA -0.063 4.287 4.350 0.001 0.000 0.191 12 E C 2.209 178.814 176.600 0.009 0.000 0.973 12 E CA 1.520 57.925 56.400 0.008 0.000 0.829 12 E CB 0.049 29.748 29.700 -0.002 0.000 0.781 12 E HN 0.357 nan 8.360 nan 0.000 0.466 13 T N -2.510 112.048 114.554 0.006 0.000 3.015 13 T HA 0.381 4.731 4.350 0.001 0.000 0.250 13 T C 1.062 175.752 174.700 -0.017 0.000 1.057 13 T CA 0.594 62.699 62.100 0.009 0.000 1.066 13 T CB 0.582 69.478 68.868 0.047 0.000 0.959 13 T HN 0.263 nan 8.240 nan 0.000 0.488 17 L N 2.627 123.821 121.223 -0.048 0.000 2.361 17 L HA 0.133 4.474 4.340 0.001 0.000 0.278 17 L C 1.610 178.466 176.870 -0.022 0.000 1.113 17 L CA 0.067 54.887 54.840 -0.034 0.000 0.849 17 L CB 0.983 43.022 42.059 -0.033 0.000 1.155 17 L HN 0.986 nan 8.230 nan 0.000 0.452 18 A N 5.629 128.431 122.820 -0.029 0.000 1.903 18 A HA -0.127 4.193 4.320 0.001 0.000 0.219 18 A C 1.007 178.580 177.584 -0.018 0.000 1.191 18 A CA 1.350 53.367 52.037 -0.033 0.000 0.638 18 A CB -0.391 18.506 19.000 -0.170 0.000 0.823 18 A HN 0.623 nan 8.150 nan 0.000 0.451 19 I N 0.215 120.766 120.570 -0.033 0.000 2.362 19 I HA 0.235 4.406 4.170 0.001 0.000 0.289 19 I C -1.643 174.464 176.117 -0.018 0.000 0.994 19 I CA -1.717 59.569 61.300 -0.023 0.000 1.158 19 I CB 2.164 40.152 38.000 -0.020 0.000 1.315 19 I HN 0.136 nan 8.210 nan 0.000 0.451 20 P HA 0.129 nan 4.420 nan 0.000 0.261 20 P C 0.944 178.229 177.300 -0.024 0.000 1.268 20 P CA 0.194 63.289 63.100 -0.007 0.000 0.833 20 P CB 0.634 32.338 31.700 0.007 0.000 1.231 21 S N -0.344 115.308 115.700 -0.081 0.000 2.383 21 S HA -0.118 4.352 4.470 0.001 0.000 0.229 21 S C 0.826 175.218 174.600 -0.347 0.000 1.030 21 S CA 1.248 59.316 58.200 -0.220 0.000 1.002 21 S CB -0.622 62.340 63.200 -0.397 0.000 0.829 21 S HN 0.321 nan 8.310 nan 0.000 0.467 22 Y N 0.045 120.278 120.300 -0.112 0.000 2.641 22 Y HA 0.253 4.804 4.550 0.000 0.000 0.248 22 Y C 1.776 177.625 175.900 -0.084 0.000 1.170 22 Y CA -0.263 57.727 58.100 -0.185 0.000 1.201 22 Y CB 0.262 38.408 38.460 -0.523 0.000 1.232 22 Y HN 0.225 nan 8.280 nan 0.000 0.537 23 S N -1.455 114.282 115.700 0.063 0.000 2.575 23 S HA 0.047 4.517 4.470 0.001 0.000 0.215 23 S C 1.073 175.706 174.600 0.055 0.000 0.966 23 S CA 0.464 58.671 58.200 0.011 0.000 0.911 23 S CB -0.169 63.004 63.200 -0.045 0.000 0.780 23 S HN 0.234 nan 8.310 nan 0.000 0.514 24 S N -0.849 114.921 115.700 0.116 0.000 3.067 24 S HA 0.294 4.764 4.470 0.001 0.000 0.253 24 S C -0.540 174.161 174.600 0.168 0.000 0.942 24 S CA -0.660 57.622 58.200 0.137 0.000 1.197 24 S CB -0.743 62.524 63.200 0.112 0.000 1.143 24 S HN 0.396 nan 8.310 nan 0.000 0.638 25 Y N 3.401 123.727 120.300 0.044 0.000 2.393 25 Y HA 0.493 5.044 4.550 0.001 0.000 0.338 25 Y C 1.227 177.115 175.900 -0.022 0.000 1.029 25 Y CA 1.324 59.424 58.100 -0.001 0.000 1.239 25 Y CB 0.193 38.623 38.460 -0.049 0.000 1.170 25 Y HN 0.674 nan 8.280 nan 0.000 0.515 26 G N 3.405 111.982 108.800 -0.371 0.000 2.578 26 G HA2 -0.343 3.617 3.960 0.001 0.000 0.275 26 G HA3 -0.343 3.617 3.960 0.001 0.000 0.275 26 G C 0.880 175.675 174.900 -0.174 0.000 1.271 26 G CA 0.006 44.779 45.100 -0.545 0.000 0.941 26 G HN 0.826 nan 8.290 nan 0.000 0.564 27 c N -1.502 116.996 118.600 -0.170 0.000 2.512 27 c HA 0.344 4.914 4.570 0.001 0.000 0.276 27 c C 2.120 176.017 174.090 -0.323 0.000 1.368 27 c CA 1.460 57.682 56.329 -0.180 0.000 1.755 27 c CB -1.069 41.274 42.510 -0.279 0.000 2.008 27 c HN 0.498 nan 8.230 nan 0.000 0.511 28 Y N -1.445 118.938 120.300 0.139 0.000 2.430 28 Y HA 0.219 4.769 4.550 0.000 0.000 0.248 28 Y C 1.437 177.463 175.900 0.210 0.000 1.108 28 Y CA -0.161 58.056 58.100 0.195 0.000 1.264 28 Y CB -0.101 38.502 38.460 0.239 0.000 1.172 28 Y HN 0.116 nan 8.280 nan 0.000 0.520 29 c N 2.215 121.013 118.600 0.330 0.000 2.400 29 c HA 0.733 5.303 4.570 0.001 0.000 0.457 29 c C 1.189 175.400 174.090 0.201 0.000 1.020 29 c CA 0.089 56.595 56.329 0.296 0.000 1.258 29 c CB -1.763 40.948 42.510 0.335 0.000 1.532 29 c HN 0.712 nan 8.230 nan 0.000 0.537 30 G N 0.597 109.497 108.800 0.166 0.000 2.441 30 G HA2 0.215 4.176 3.960 0.001 0.000 0.225 30 G HA3 0.215 4.176 3.960 0.001 0.000 0.225 30 G C -0.508 174.512 174.900 0.201 0.000 1.200 30 G CA -0.472 44.684 45.100 0.094 0.000 0.947 30 G HN 0.420 nan 8.290 nan 0.000 0.484 31 W N 0.841 122.222 121.300 0.135 0.000 2.630 31 W HA 0.408 5.068 4.660 0.000 0.000 0.271 31 W C 1.928 178.507 176.519 0.101 0.000 1.244 31 W CA 0.346 57.766 57.345 0.124 0.000 1.353 31 W CB 0.147 29.676 29.460 0.115 0.000 1.080 31 W HN 0.738 nan 8.180 nan 0.000 0.594 32 G N 0.357 109.326 108.800 0.283 0.000 2.744 32 G HA2 0.368 4.328 3.960 0.001 0.000 0.257 32 G HA3 0.368 4.328 3.960 0.001 0.000 0.257 32 G C 0.176 175.122 174.900 0.076 0.000 1.244 32 G CA 0.453 45.631 45.100 0.131 0.000 0.916 32 G HN 0.255 nan 8.290 nan 0.000 0.564 33 G N -0.580 108.200 108.800 -0.035 0.000 4.314 33 G HA2 0.484 4.445 3.960 0.001 0.000 0.249 33 G HA3 0.484 4.445 3.960 0.001 0.000 0.249 33 G C -0.530 174.374 174.900 0.008 0.000 3.443 33 G CA -0.494 44.601 45.100 -0.008 0.000 0.602 33 G HN 0.621 nan 8.290 nan 0.000 0.241 34 K N -0.072 120.150 120.400 -0.297 0.000 2.556 34 K HA 0.811 5.131 4.320 0.001 0.000 0.274 34 K C 0.385 176.942 176.600 -0.072 0.000 0.966 34 K CA -0.075 56.193 56.287 -0.032 0.000 0.865 34 K CB 2.788 35.287 32.500 -0.001 0.000 1.444 34 K HN 1.421 nan 8.250 nan 0.000 0.433 35 G N 0.353 109.209 108.800 0.093 0.000 2.760 35 G HA2 -0.214 3.747 3.960 0.001 0.000 0.246 35 G HA3 -0.214 3.747 3.960 0.001 0.000 0.246 35 G C -0.824 174.166 174.900 0.150 0.000 1.359 35 G CA -0.799 44.347 45.100 0.077 0.000 0.861 35 G HN 0.463 nan 8.290 nan 0.000 0.541 36 T N 3.326 117.912 114.554 0.053 0.000 2.780 36 T HA 0.537 4.887 4.350 0.001 0.000 0.294 36 T C -1.989 172.717 174.700 0.010 0.000 0.949 36 T CA -0.293 61.803 62.100 -0.007 0.000 1.074 36 T CB 1.339 70.177 68.868 -0.051 0.000 0.910 36 T HN 0.525 nan 8.240 nan 0.000 0.501 37 P HA 0.077 nan 4.420 nan 0.000 0.264 37 P C 0.800 178.013 177.300 -0.144 0.000 1.183 37 P CA -0.302 62.802 63.100 0.006 0.000 0.763 37 P CB 0.595 32.240 31.700 -0.091 0.000 0.807 38 K N 1.947 122.166 120.400 -0.300 0.000 2.097 38 K HA -0.058 4.262 4.320 0.001 0.000 0.205 38 K C 0.729 177.077 176.600 -0.420 0.000 1.050 38 K CA 1.633 57.585 56.287 -0.559 0.000 0.938 38 K CB -0.482 31.227 32.500 -1.317 0.000 0.718 38 K HN 0.690 nan 8.250 nan 0.000 0.442 39 D N -3.466 116.781 120.400 -0.256 0.000 2.970 39 D HA 0.236 4.876 4.640 0.001 0.000 0.344 39 D C 0.643 176.947 176.300 0.008 0.000 1.365 39 D CA 0.021 53.970 54.000 -0.085 0.000 0.910 39 D CB -0.024 40.766 40.800 -0.016 0.000 1.445 39 D HN -0.147 nan 8.370 nan 0.000 0.532 40 A N -0.171 122.680 122.820 0.052 0.000 1.883 40 A HA -0.124 4.196 4.320 0.001 0.000 0.217 40 A C 1.992 179.647 177.584 0.117 0.000 1.186 40 A CA 2.927 55.007 52.037 0.071 0.000 0.624 40 A CB -1.481 17.565 19.000 0.077 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.444 41 T N -0.339 114.307 114.554 0.154 0.000 2.708 41 T HA -0.153 4.197 4.350 0.001 0.000 0.266 41 T C 1.748 176.594 174.700 0.243 0.000 1.037 41 T CA 1.653 63.869 62.100 0.193 0.000 1.146 41 T CB -0.424 68.415 68.868 -0.049 0.000 0.865 41 T HN 0.555 nan 8.240 nan 0.000 0.435 42 D N 0.753 121.296 120.400 0.239 0.000 2.144 42 D HA -0.053 4.587 4.640 0.001 0.000 0.199 42 D C 2.352 178.785 176.300 0.222 0.000 0.984 42 D CA 0.946 55.105 54.000 0.265 0.000 0.834 42 D CB -0.091 40.780 40.800 0.118 0.000 0.955 42 D HN 0.249 nan 8.370 nan 0.000 0.465 43 R N -0.538 120.036 120.500 0.124 0.000 2.120 43 R HA -0.066 4.274 4.340 0.001 0.000 0.234 43 R C 2.541 178.913 176.300 0.121 0.000 1.123 43 R CA 0.950 57.103 56.100 0.089 0.000 0.975 43 R CB -0.443 29.872 30.300 0.024 0.000 0.866 43 R HN 0.307 nan 8.270 nan 0.000 0.446 44 c N -0.356 118.313 118.600 0.115 0.000 2.429 44 c HA -0.148 4.423 4.570 0.001 0.000 0.277 44 c C 2.869 176.970 174.090 0.019 0.000 1.262 44 c CA 0.306 56.637 56.329 0.003 0.000 1.733 44 c CB -0.818 41.641 42.510 -0.084 0.000 2.010 44 c HN 0.612 nan 8.230 nan 0.000 0.483 45 c N -0.223 118.499 118.600 0.204 0.000 2.457 45 c HA -0.068 4.502 4.570 0.001 0.000 0.278 45 c C 2.403 176.593 174.090 0.166 0.000 1.309 45 c CA 0.617 57.097 56.329 0.252 0.000 1.735 45 c CB -1.621 41.131 42.510 0.404 0.000 1.992 45 c HN 0.669 nan 8.230 nan 0.000 0.493 46 F N 1.983 121.884 119.950 -0.082 0.000 2.069 46 F HA -0.166 4.361 4.527 0.001 0.000 0.298 46 F C 2.242 177.904 175.800 -0.229 0.000 1.113 46 F CA 1.896 59.644 58.000 -0.419 0.000 1.214 46 F CB -0.665 37.941 39.000 -0.656 0.000 0.978 46 F HN 0.034 nan 8.300 nan 0.000 0.474 47 V N 0.532 120.345 119.914 -0.169 0.000 2.332 47 V HA -0.351 3.770 4.120 0.001 0.000 0.248 47 V C 2.599 178.540 176.094 -0.255 0.000 1.055 47 V CA 2.349 64.511 62.300 -0.230 0.000 1.038 47 V CB -1.125 30.653 31.823 -0.074 0.000 0.651 47 V HN 0.549 nan 8.190 nan 0.000 0.450 48 H N -0.034 118.856 119.070 -0.300 0.000 2.352 48 H HA -0.191 4.365 4.556 0.001 0.000 0.299 48 H C 2.120 177.176 175.328 -0.453 0.000 1.097 48 H CA 1.962 57.768 56.048 -0.403 0.000 1.311 48 H CB 0.101 29.614 29.762 -0.414 0.000 1.377 48 H HN 0.416 nan 8.280 nan 0.000 0.504 49 D N -0.006 120.184 120.400 -0.349 0.000 2.117 49 D HA -0.123 4.518 4.640 0.001 0.000 0.197 49 D C 2.523 178.645 176.300 -0.296 0.000 0.987 49 D CA 1.001 54.825 54.000 -0.293 0.000 0.829 49 D CB -0.653 40.077 40.800 -0.117 0.000 0.961 49 D HN 0.377 nan 8.370 nan 0.000 0.460 50 c N 0.226 118.571 118.600 -0.426 0.000 2.425 50 c HA -0.132 4.438 4.570 0.001 0.000 0.277 50 c C 3.026 176.984 174.090 -0.221 0.000 1.280 50 c CA 0.035 56.150 56.329 -0.356 0.000 1.744 50 c CB -0.986 41.245 42.510 -0.465 0.000 1.989 50 c HN 0.478 nan 8.230 nan 0.000 0.491 51 c N -0.275 118.182 118.600 -0.238 0.000 2.436 51 c HA -0.131 4.440 4.570 0.001 0.000 0.277 51 c C 2.634 176.687 174.090 -0.061 0.000 1.241 51 c CA 1.043 57.275 56.329 -0.162 0.000 1.721 51 c CB -1.480 40.908 42.510 -0.204 0.000 2.043 51 c HN 0.644 nan 8.230 nan 0.000 0.472 52 Y N 1.289 121.384 120.300 -0.340 0.000 2.165 52 Y HA -0.005 4.545 4.550 0.000 0.000 0.286 52 Y C 2.706 178.503 175.900 -0.171 0.000 1.155 52 Y CA 1.494 59.429 58.100 -0.275 0.000 1.164 52 Y CB -1.434 36.843 38.460 -0.305 0.000 0.978 52 Y HN 0.433 nan 8.280 nan 0.000 0.513 53 G N -0.688 108.118 108.800 0.009 0.000 2.498 53 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 53 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 53 G C 1.341 176.216 174.900 -0.041 0.000 1.119 53 G CA 0.657 45.744 45.100 -0.022 0.000 0.766 53 G HN 0.337 nan 8.290 nan 0.000 0.552 54 N N 0.114 118.781 118.700 -0.055 0.000 2.251 54 N HA 0.179 4.920 4.740 0.001 0.000 0.217 54 N C 0.114 175.586 175.510 -0.063 0.000 1.124 54 N CA 0.044 53.059 53.050 -0.058 0.000 0.843 54 N CB 0.518 38.965 38.487 -0.066 0.000 1.024 54 N HN 0.243 nan 8.380 nan 0.000 0.501 55 L N 1.883 123.062 121.223 -0.072 0.000 2.999 55 L HA 0.335 4.676 4.340 0.001 0.000 0.263 55 L C -2.173 174.648 176.870 -0.082 0.000 1.320 55 L CA -1.278 53.506 54.840 -0.093 0.000 0.913 55 L CB 0.698 42.668 42.059 -0.148 0.000 1.296 55 L HN -0.183 nan 8.230 nan 0.000 0.546 68 P HA -0.185 nan 4.420 nan 0.000 0.217 68 P C 1.060 178.142 177.300 -0.362 0.000 1.162 68 P CA 1.732 64.442 63.100 -0.651 0.000 0.901 68 P CB 0.383 31.184 31.700 -1.499 0.000 0.793 69 K N -1.275 119.051 120.400 -0.123 0.000 2.439 69 K HA 0.080 4.400 4.320 0.001 0.000 0.197 69 K C 1.735 178.419 176.600 0.140 0.000 1.041 69 K CA 0.915 57.294 56.287 0.154 0.000 0.970 69 K CB -0.036 32.636 32.500 0.287 0.000 0.773 69 K HN 0.110 nan 8.250 nan 0.000 0.479 70 S N 0.019 115.763 115.700 0.073 0.000 2.731 70 S HA 0.044 4.514 4.470 0.001 0.000 0.244 70 S C -0.045 174.593 174.600 0.063 0.000 1.084 70 S CA -0.265 57.982 58.200 0.079 0.000 0.877 70 S CB 0.341 63.580 63.200 0.065 0.000 0.798 70 S HN 0.204 nan 8.310 nan 0.000 0.496 71 D N 3.232 123.659 120.400 0.044 0.000 2.493 71 D HA 0.081 4.721 4.640 0.001 0.000 0.240 71 D C 0.219 176.589 176.300 0.116 0.000 1.142 71 D CA 0.588 54.625 54.000 0.062 0.000 0.872 71 D CB 0.437 41.260 40.800 0.038 0.000 1.173 71 D HN 0.023 nan 8.370 nan 0.000 0.467 72 R N 1.934 122.486 120.500 0.087 0.000 2.500 72 R HA 0.446 4.786 4.340 0.001 0.000 0.275 72 R C -0.108 176.276 176.300 0.141 0.000 1.051 72 R CA -0.502 55.628 56.100 0.049 0.000 1.088 72 R CB 0.695 31.003 30.300 0.012 0.000 1.063 72 R HN 0.549 nan 8.270 nan 0.000 0.511 73 Y N -2.114 118.224 120.300 0.064 0.000 2.689 73 Y HA 0.573 5.124 4.550 0.001 0.000 0.333 73 Y C -1.248 174.712 175.900 0.101 0.000 1.208 73 Y CA -1.352 56.789 58.100 0.070 0.000 1.055 73 Y CB 1.230 39.730 38.460 0.068 0.000 1.304 73 Y HN 0.137 nan 8.280 nan 0.000 0.455 74 K N 1.524 122.123 120.400 0.331 0.000 2.267 74 K HA 0.523 4.843 4.320 0.001 0.000 0.246 74 K C -1.598 175.226 176.600 0.373 0.000 0.954 74 K CA -0.684 55.724 56.287 0.203 0.000 0.824 74 K CB 2.483 35.028 32.500 0.076 0.000 1.167 74 K HN 0.948 nan 8.250 nan 0.000 0.431 75 Y N -1.457 118.939 120.300 0.159 0.000 2.670 75 Y HA 0.627 5.177 4.550 0.001 0.000 0.334 75 Y C -1.084 174.866 175.900 0.083 0.000 1.185 75 Y CA -1.214 56.974 58.100 0.146 0.000 1.053 75 Y CB 1.396 39.987 38.460 0.219 0.000 1.298 75 Y HN 0.566 nan 8.280 nan 0.000 0.459 76 K N 0.796 121.324 120.400 0.214 0.000 2.469 76 K HA 0.753 5.073 4.320 0.001 0.000 0.268 76 K C -1.601 175.120 176.600 0.201 0.000 1.027 76 K CA -1.364 54.965 56.287 0.071 0.000 0.893 76 K CB 2.514 35.033 32.500 0.032 0.000 1.460 76 K HN 0.803 nan 8.250 nan 0.000 0.449 77 R N 0.870 121.438 120.500 0.113 0.000 2.480 77 R HA 0.518 4.859 4.340 0.001 0.000 0.306 77 R C -1.235 175.104 176.300 0.065 0.000 0.958 77 R CA -1.001 55.168 56.100 0.115 0.000 0.861 77 R CB 2.115 32.481 30.300 0.110 0.000 1.171 77 R HN 0.343 nan 8.270 nan 0.000 0.445 78 V N 3.048 122.997 119.914 0.058 0.000 2.588 78 V HA 0.189 4.309 4.120 0.001 0.000 0.304 78 V C 0.007 176.120 176.094 0.031 0.000 1.042 78 V CA -0.984 61.339 62.300 0.038 0.000 0.877 78 V CB 1.736 33.580 31.823 0.034 0.000 0.996 78 V HN 0.877 nan 8.190 nan 0.000 0.425 79 N N 3.155 121.869 118.700 0.023 0.000 2.725 79 N HA -0.201 4.540 4.740 0.001 0.000 0.249 79 N C 1.067 176.590 175.510 0.021 0.000 1.103 79 N CA 1.768 54.829 53.050 0.019 0.000 0.707 79 N CB -1.010 37.486 38.487 0.015 0.000 1.043 79 N HN 1.614 nan 8.380 nan 0.000 0.553 80 G N -2.966 105.849 108.800 0.026 0.000 2.162 80 G HA2 -0.021 3.939 3.960 0.001 0.000 0.260 80 G HA3 -0.021 3.939 3.960 0.001 0.000 0.260 80 G C 0.145 175.065 174.900 0.033 0.000 0.976 80 G CA 0.602 45.719 45.100 0.028 0.000 0.655 80 G HN 1.178 nan 8.290 nan 0.000 0.533 81 A N -0.580 122.263 122.820 0.037 0.000 2.413 81 A HA 0.838 5.158 4.320 0.001 0.000 0.307 81 A C 0.198 177.817 177.584 0.059 0.000 1.087 81 A CA -0.762 51.297 52.037 0.037 0.000 0.750 81 A CB 1.129 20.141 19.000 0.021 0.000 1.296 81 A HN 0.700 nan 8.150 nan 0.000 0.423 82 I N 1.082 121.683 120.570 0.051 0.000 2.648 82 I HA 0.213 4.384 4.170 0.001 0.000 0.284 82 I C -0.637 175.522 176.117 0.069 0.000 1.153 82 I CA 0.248 61.592 61.300 0.074 0.000 1.426 82 I CB 0.873 38.851 38.000 -0.035 0.000 1.381 82 I HN 0.231 nan 8.210 nan 0.000 0.571 83 V N 6.337 126.331 119.914 0.135 0.000 2.447 83 V HA 0.158 4.278 4.120 0.001 0.000 0.292 83 V C -0.319 175.860 176.094 0.141 0.000 1.021 83 V CA -0.693 61.667 62.300 0.100 0.000 0.850 83 V CB 1.448 33.322 31.823 0.085 0.000 1.005 83 V HN 0.822 nan 8.190 nan 0.000 0.426 84 c N 4.971 123.620 118.600 0.080 0.000 2.619 84 c HA 0.235 4.805 4.570 0.001 0.000 0.389 84 c C 1.103 175.241 174.090 0.079 0.000 1.314 84 c CA -0.495 55.886 56.329 0.087 0.000 1.678 84 c CB -1.265 41.235 42.510 -0.017 0.000 2.398 84 c HN 0.805 nan 8.230 nan 0.000 0.582 85 E N 1.763 122.034 120.200 0.119 0.000 2.392 85 E HA 0.148 4.499 4.350 0.001 0.000 0.256 85 E C 0.191 176.824 176.600 0.054 0.000 1.145 85 E CA -0.355 56.094 56.400 0.081 0.000 0.929 85 E CB 0.696 30.448 29.700 0.088 0.000 0.998 85 E HN 0.455 nan 8.360 nan 0.000 0.442 89 T N -1.323 113.238 114.554 0.012 0.000 2.813 89 T HA 0.428 4.778 4.350 0.001 0.000 0.297 89 T C 1.674 176.363 174.700 -0.019 0.000 1.036 89 T CA 1.073 63.173 62.100 -0.001 0.000 1.044 89 T CB 1.400 70.269 68.868 0.002 0.000 0.993 89 T HN 1.172 nan 8.240 nan 0.000 0.535 90 S N -0.171 115.514 115.700 -0.025 0.000 2.359 90 S HA -0.163 4.307 4.470 0.001 0.000 0.224 90 S C 2.180 176.745 174.600 -0.058 0.000 1.035 90 S CA 1.518 59.694 58.200 -0.039 0.000 1.018 90 S CB -1.048 62.130 63.200 -0.036 0.000 0.876 90 S HN 0.814 nan 8.310 nan 0.000 0.448 91 c N 1.239 119.807 118.600 -0.055 0.000 2.413 91 c HA -0.035 4.535 4.570 0.001 0.000 0.277 91 c C 2.625 176.657 174.090 -0.097 0.000 1.228 91 c CA 1.096 57.379 56.329 -0.076 0.000 1.731 91 c CB -1.559 40.915 42.510 -0.059 0.000 2.042 91 c HN 0.702 nan 8.230 nan 0.000 0.468 92 E N 0.602 120.769 120.200 -0.056 0.000 2.070 92 E HA -0.201 4.149 4.350 0.001 0.000 0.197 92 E C 1.982 178.471 176.600 -0.185 0.000 1.004 92 E CA 1.218 57.586 56.400 -0.053 0.000 0.805 92 E CB -0.214 29.518 29.700 0.053 0.000 0.744 92 E HN 0.589 nan 8.360 nan 0.000 0.451 93 N N 0.430 119.056 118.700 -0.123 0.000 2.120 93 N HA -0.127 4.613 4.740 0.001 0.000 0.188 93 N C 1.806 177.204 175.510 -0.187 0.000 1.024 93 N CA 0.970 53.937 53.050 -0.138 0.000 0.852 93 N CB -0.090 38.352 38.487 -0.075 0.000 1.003 93 N HN 0.135 nan 8.380 nan 0.000 0.424 94 R N 0.592 120.994 120.500 -0.164 0.000 2.075 94 R HA 0.072 4.412 4.340 0.001 0.000 0.232 94 R C 2.358 178.531 176.300 -0.211 0.000 1.126 94 R CA 0.726 56.730 56.100 -0.160 0.000 0.963 94 R CB -0.221 30.003 30.300 -0.127 0.000 0.858 94 R HN 0.223 nan 8.270 nan 0.000 0.435 95 I N 0.063 120.468 120.570 -0.275 0.000 2.226 95 I HA -0.373 3.797 4.170 0.001 0.000 0.245 95 I C 2.778 178.641 176.117 -0.423 0.000 1.100 95 I CA 0.961 62.072 61.300 -0.315 0.000 1.374 95 I CB -0.422 37.392 38.000 -0.311 0.000 1.057 95 I HN 0.334 nan 8.210 nan 0.000 0.413 96 c N 1.277 119.417 118.600 -0.766 0.000 2.413 96 c HA -0.166 4.404 4.570 0.001 0.000 0.276 96 c C 2.847 176.735 174.090 -0.336 0.000 1.236 96 c CA 1.231 57.057 56.329 -0.839 0.000 1.735 96 c CB -0.930 41.118 42.510 -0.771 0.000 2.031 96 c HN 0.447 nan 8.230 nan 0.000 0.474 97 E N -0.162 119.890 120.200 -0.246 0.000 2.110 97 E HA -0.163 4.188 4.350 0.001 0.000 0.193 97 E C 2.297 178.818 176.600 -0.131 0.000 0.988 97 E CA 1.533 57.840 56.400 -0.155 0.000 0.804 97 E CB -0.724 28.902 29.700 -0.124 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.326 119.851 118.600 -0.124 0.000 2.429 98 c HA -0.127 4.443 4.570 0.001 0.000 0.277 98 c C 2.267 176.315 174.090 -0.069 0.000 1.262 98 c CA 0.668 56.941 56.329 -0.093 0.000 1.733 98 c CB -0.756 41.724 42.510 -0.050 0.000 2.010 98 c HN 0.395 nan 8.230 nan 0.000 0.483 99 D N 0.540 120.882 120.400 -0.096 0.000 2.117 99 D HA -0.126 4.515 4.640 0.001 0.000 0.198 99 D C 2.148 178.411 176.300 -0.062 0.000 0.982 99 D CA 1.061 54.942 54.000 -0.199 0.000 0.828 99 D CB -0.500 40.273 40.800 -0.043 0.000 0.967 99 D HN 0.549 nan 8.370 nan 0.000 0.464 100 K N 0.859 121.203 120.400 -0.093 0.000 2.032 100 K HA -0.134 4.186 4.320 0.001 0.000 0.209 100 K C 2.024 178.559 176.600 -0.108 0.000 1.048 100 K CA 1.478 57.702 56.287 -0.105 0.000 0.927 100 K CB -0.108 32.319 32.500 -0.122 0.000 0.712 100 K HN 0.024 nan 8.250 nan 0.000 0.441 101 A N 1.005 123.756 122.820 -0.115 0.000 1.940 101 A HA -0.122 4.199 4.320 0.001 0.000 0.219 101 A C 2.334 179.801 177.584 -0.195 0.000 1.176 101 A CA 1.998 53.958 52.037 -0.128 0.000 0.631 101 A CB -0.800 18.132 19.000 -0.112 0.000 0.814 101 A HN 0.543 nan 8.150 nan 0.000 0.446 102 A N -0.293 122.381 122.820 -0.245 0.000 1.897 102 A HA 0.238 4.559 4.320 0.001 0.000 0.215 102 A C 2.515 179.665 177.584 -0.722 0.000 1.181 102 A CA 1.892 53.624 52.037 -0.509 0.000 0.620 102 A CB -1.019 17.648 19.000 -0.556 0.000 0.821 102 A HN 1.036 nan 8.150 nan 0.000 0.443 103 A N 0.032 122.662 122.820 -0.316 0.000 1.902 103 A HA -0.100 4.220 4.320 0.001 0.000 0.217 103 A C 2.118 179.603 177.584 -0.165 0.000 1.181 103 A CA 1.586 53.499 52.037 -0.207 0.000 0.623 103 A CB -0.617 18.354 19.000 -0.049 0.000 0.818 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 I N -1.020 119.462 120.570 -0.147 0.000 2.315 104 I HA -0.271 3.899 4.170 0.001 0.000 0.248 104 I C 2.683 178.744 176.117 -0.094 0.000 1.117 104 I CA 1.097 62.343 61.300 -0.090 0.000 1.404 104 I CB -0.417 37.537 38.000 -0.076 0.000 1.071 104 I HN 0.566 nan 8.210 nan 0.000 0.419 105 c N 1.017 119.509 118.600 -0.180 0.000 2.413 105 c HA -0.222 4.348 4.570 0.001 0.000 0.276 105 c C 2.807 176.873 174.090 -0.039 0.000 1.248 105 c CA 0.738 56.980 56.329 -0.146 0.000 1.742 105 c CB -1.057 41.309 42.510 -0.238 0.000 2.017 105 c HN 0.413 nan 8.230 nan 0.000 0.481 106 F N 1.309 121.186 119.950 -0.122 0.000 2.095 106 F HA -0.062 4.466 4.527 0.000 0.000 0.298 106 F C 2.608 178.377 175.800 -0.051 0.000 1.104 106 F CA 1.934 59.847 58.000 -0.146 0.000 1.232 106 F CB -1.330 37.406 39.000 -0.440 0.000 0.987 106 F HN 0.286 nan 8.300 nan 0.000 0.475 107 R N 0.572 121.152 120.500 0.134 0.000 2.083 107 R HA -0.204 4.136 4.340 0.001 0.000 0.237 107 R C 2.063 178.401 176.300 0.063 0.000 1.137 107 R CA 1.880 58.025 56.100 0.075 0.000 0.951 107 R CB -0.370 29.950 30.300 0.032 0.000 0.851 107 R HN 0.369 nan 8.270 nan 0.000 0.434 108 Q N -0.377 119.451 119.800 0.047 0.000 2.291 108 Q HA -0.075 4.266 4.340 0.001 0.000 0.206 108 Q C 0.733 176.770 176.000 0.060 0.000 0.976 108 Q CA 1.004 56.830 55.803 0.039 0.000 0.875 108 Q CB 0.100 28.848 28.738 0.018 0.000 0.927 108 Q HN 0.419 nan 8.270 nan 0.000 0.450 109 N N -0.140 118.617 118.700 0.095 0.000 2.214 109 N HA 0.127 4.868 4.740 0.001 0.000 0.214 109 N C 1.025 176.626 175.510 0.151 0.000 1.132 109 N CA 0.054 53.175 53.050 0.118 0.000 0.856 109 N CB 0.590 39.158 38.487 0.135 0.000 1.020 109 N HN 0.224 nan 8.380 nan 0.000 0.509 110 L N 1.124 122.426 121.223 0.132 0.000 2.187 110 L HA -0.219 4.121 4.340 0.001 0.000 0.213 110 L C 1.616 178.561 176.870 0.126 0.000 1.100 110 L CA 1.191 56.106 54.840 0.126 0.000 0.765 110 L CB -0.364 41.726 42.059 0.052 0.000 0.904 110 L HN 0.256 nan 8.230 nan 0.000 0.437 111 N N -1.203 117.556 118.700 0.099 0.000 2.364 111 N HA -0.174 4.567 4.740 0.001 0.000 0.183 111 N C 1.211 176.786 175.510 0.108 0.000 1.022 111 N CA 1.606 54.708 53.050 0.085 0.000 0.883 111 N CB -0.563 37.962 38.487 0.064 0.000 0.965 111 N HN 0.355 nan 8.380 nan 0.000 0.438 112 T N -5.605 109.034 114.554 0.141 0.000 3.091 112 T HA 0.099 4.449 4.350 0.001 0.000 0.277 112 T C -0.103 174.726 174.700 0.215 0.000 0.996 112 T CA -0.776 61.415 62.100 0.151 0.000 0.897 112 T CB -0.810 68.133 68.868 0.125 0.000 1.109 112 T HN 0.223 nan 8.240 nan 0.000 0.534 113 Y N 2.916 123.278 120.300 0.104 0.000 2.632 113 Y HA 0.440 4.991 4.550 0.001 0.000 0.329 113 Y C 0.199 176.200 175.900 0.169 0.000 1.174 113 Y CA -0.341 57.833 58.100 0.125 0.000 1.469 113 Y CB 0.424 38.880 38.460 -0.007 0.000 1.242 113 Y HN 0.224 nan 8.280 nan 0.000 0.540 114 S N 5.202 120.904 115.700 0.003 0.000 2.478 114 S HA 0.341 4.812 4.470 0.001 0.000 0.312 114 S C 0.622 175.101 174.600 -0.203 0.000 1.094 114 S CA -0.972 57.201 58.200 -0.045 0.000 1.081 114 S CB 0.982 64.121 63.200 -0.103 0.000 1.007 114 S HN 0.755 nan 8.310 nan 0.000 0.475 115 K N 3.435 123.797 120.400 -0.064 0.000 2.211 115 K HA -0.114 4.206 4.320 0.001 0.000 0.204 115 K C 1.866 178.362 176.600 -0.174 0.000 1.047 115 K CA 1.669 57.932 56.287 -0.041 0.000 0.935 115 K CB -0.154 32.360 32.500 0.024 0.000 0.728 115 K HN 0.779 nan 8.250 nan 0.000 0.452 116 K N -0.749 119.466 120.400 -0.307 0.000 2.442 116 K HA -0.124 4.196 4.320 0.001 0.000 0.198 116 K C 0.717 177.057 176.600 -0.432 0.000 1.042 116 K CA 1.222 57.285 56.287 -0.374 0.000 0.958 116 K CB -0.161 32.059 32.500 -0.466 0.000 0.766 116 K HN 0.091 nan 8.250 nan 0.000 0.474 117 Y N 1.172 121.237 120.300 -0.392 0.000 2.457 117 Y HA 0.309 4.859 4.550 0.000 0.000 0.263 117 Y C 0.723 176.277 175.900 -0.576 0.000 1.164 117 Y CA -0.522 57.189 58.100 -0.649 0.000 1.274 117 Y CB -0.134 37.543 38.460 -1.306 0.000 1.097 117 Y HN -0.026 nan 8.280 nan 0.000 0.523 118 M N 0.007 119.482 119.600 -0.209 0.000 2.241 118 M HA 0.141 4.621 4.480 0.001 0.000 0.335 118 M C 0.609 176.929 176.300 0.033 0.000 1.122 118 M CA -0.014 55.261 55.300 -0.042 0.000 1.164 118 M CB 0.575 33.187 32.600 0.020 0.000 1.459 118 M HN 0.090 nan 8.290 nan 0.000 0.461 119 L N 0.639 121.903 121.223 0.069 0.000 3.737 119 L HA -0.269 4.071 4.340 0.001 0.000 0.418 119 L C -0.742 176.179 176.870 0.086 0.000 1.216 119 L CA 0.061 54.945 54.840 0.073 0.000 0.915 119 L CB -2.158 39.928 42.059 0.043 0.000 1.834 119 L HN 0.609 nan 8.230 nan 0.000 0.943 120 Y N 3.612 123.892 120.300 -0.033 0.000 2.436 120 Y HA 0.293 4.844 4.550 0.000 0.000 0.336 120 Y C -1.147 174.734 175.900 -0.033 0.000 1.049 120 Y CA -2.108 55.960 58.100 -0.053 0.000 1.294 120 Y CB 0.760 39.167 38.460 -0.089 0.000 1.179 120 Y HN 0.014 nan 8.280 nan 0.000 0.520 121 P HA -0.009 nan 4.420 nan 0.000 0.276 121 P C -0.179 176.981 177.300 -0.233 0.000 1.243 121 P CA -0.108 62.884 63.100 -0.180 0.000 0.768 121 P CB 0.999 32.657 31.700 -0.070 0.000 0.856 125 L N 1.587 122.289 121.223 -0.869 0.000 2.599 125 L HA 0.206 4.546 4.340 0.001 0.000 0.230 125 L C -0.217 176.545 176.870 -0.180 0.000 1.141 125 L CA 0.309 54.755 54.840 -0.656 0.000 0.877 125 L CB -0.130 41.422 42.059 -0.845 0.000 1.009 125 L HN 0.335 nan 8.230 nan 0.000 0.447 126 c N 1.084 119.623 118.600 -0.101 0.000 2.291 126 c HA 0.502 5.072 4.570 0.001 0.000 0.322 126 c C 0.245 174.327 174.090 -0.013 0.000 1.205 126 c CA -1.062 55.250 56.329 -0.028 0.000 1.495 126 c CB 0.112 42.596 42.510 -0.044 0.000 2.127 126 c HN 0.341 nan 8.230 nan 0.000 0.452 127 K N 1.954 122.358 120.400 0.007 0.000 2.482 127 K HA 0.903 5.224 4.320 0.001 0.000 0.257 127 K C -0.355 176.267 176.600 0.037 0.000 0.969 127 K CA -0.152 56.151 56.287 0.027 0.000 0.842 127 K CB 1.748 34.270 32.500 0.036 0.000 1.359 127 K HN 1.366 nan 8.250 nan 0.000 0.441 128 G N 1.643 110.472 108.800 0.048 0.000 2.906 128 G HA2 0.010 3.971 3.960 0.001 0.000 0.686 128 G HA3 0.010 3.971 3.960 0.001 0.000 0.686 128 G C -1.371 173.578 174.900 0.082 0.000 1.170 128 G CA -0.614 44.518 45.100 0.054 0.000 0.775 128 G HN 0.815 nan 8.290 nan 0.000 0.630 129 E N 1.613 121.862 120.200 0.081 0.000 2.223 129 E HA 0.482 4.832 4.350 0.001 0.000 0.282 129 E C -0.539 176.128 176.600 0.111 0.000 1.046 129 E CA -0.845 55.619 56.400 0.107 0.000 0.857 129 E CB 2.216 31.967 29.700 0.085 0.000 1.055 129 E HN 0.860 nan 8.360 nan 0.000 0.409 130 L N 3.343 124.669 121.223 0.171 0.000 2.316 130 L HA 0.265 4.605 4.340 0.001 0.000 0.280 130 L C 0.098 177.112 176.870 0.240 0.000 1.006 130 L CA -0.612 54.308 54.840 0.133 0.000 0.836 130 L CB 0.926 42.999 42.059 0.023 0.000 1.221 130 L HN 0.579 nan 8.230 nan 0.000 0.418 133 c N 0.000 118.702 118.600 0.170 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.384 56.329 0.092 0.000 1.963 133 c CB 0.000 42.444 42.510 -0.109 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568