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 3f8f_1_B DATA FIRST_RESID 5 DATA SEQUENCE PKEMLRAQTN VILLNVLKQG DNYVYGIIKQ VKEASNGEME LNEATLYTIF DATA SEQUENCE KRLEKDGIIS SYWGDESQGG RRKYYRLTEI GHENMRLAFE SWSRVDKIIE DATA SEQUENCE NLEANKKSEA I 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.291 177.300 -0.015 0.000 1.155 5 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 5 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 6 K N 0.605 120.998 120.400 -0.011 0.000 1.965 6 K HA -0.127 4.193 4.320 0.000 0.000 0.214 6 K C 1.142 177.735 176.600 -0.013 0.000 1.046 6 K CA 1.912 58.191 56.287 -0.013 0.000 0.944 6 K CB 0.125 32.620 32.500 -0.008 0.000 0.726 6 K HN 0.521 nan 8.250 nan 0.000 0.441 7 E N 0.133 120.331 120.200 -0.004 0.000 2.274 7 E HA -0.100 4.250 4.350 0.000 0.000 0.194 7 E C 1.797 178.397 176.600 0.001 0.000 0.996 7 E CA 0.836 57.236 56.400 0.001 0.000 0.840 7 E CB 0.078 29.785 29.700 0.012 0.000 0.772 7 E HN 0.303 nan 8.360 nan 0.000 0.491 8 M N 0.015 119.613 119.600 -0.003 0.000 2.334 8 M HA 0.008 4.489 4.480 0.000 0.000 0.266 8 M C 1.821 178.105 176.300 -0.028 0.000 1.082 8 M CA 0.559 55.853 55.300 -0.010 0.000 1.141 8 M CB 0.257 32.850 32.600 -0.012 0.000 1.380 8 M HN 0.197 nan 8.290 nan 0.000 0.440 9 L N 0.497 121.701 121.223 -0.032 0.000 2.083 9 L HA -0.175 4.165 4.340 0.000 0.000 0.209 9 L C 2.461 179.300 176.870 -0.052 0.000 1.083 9 L CA 1.801 56.615 54.840 -0.044 0.000 0.752 9 L CB -0.577 41.456 42.059 -0.043 0.000 0.899 9 L HN 0.264 nan 8.230 nan 0.000 0.433 10 R N -0.575 119.899 120.500 -0.043 0.000 2.066 10 R HA -0.141 4.199 4.340 0.000 0.000 0.232 10 R C 2.195 178.468 176.300 -0.044 0.000 1.131 10 R CA 1.388 57.458 56.100 -0.050 0.000 0.955 10 R CB -0.463 29.815 30.300 -0.036 0.000 0.851 10 R HN 0.432 nan 8.270 nan 0.000 0.432 11 A N 0.837 123.644 122.820 -0.022 0.000 1.940 11 A HA -0.234 4.086 4.320 0.000 0.000 0.219 11 A C 2.076 179.639 177.584 -0.034 0.000 1.176 11 A CA 1.638 53.670 52.037 -0.008 0.000 0.631 11 A CB -0.485 18.527 19.000 0.020 0.000 0.814 11 A HN 0.558 nan 8.150 nan 0.000 0.446 12 Q N -1.181 118.588 119.800 -0.052 0.000 2.046 12 Q HA -0.110 4.231 4.340 0.000 0.000 0.200 12 Q C 2.221 178.176 176.000 -0.074 0.000 0.975 12 Q CA 1.811 57.573 55.803 -0.068 0.000 0.836 12 Q CB -0.417 28.279 28.738 -0.070 0.000 0.896 12 Q HN 0.667 nan 8.270 nan 0.000 0.428 13 T N 1.406 115.909 114.554 -0.084 0.000 2.720 13 T HA -0.161 4.189 4.350 0.000 0.000 0.268 13 T C 1.594 176.224 174.700 -0.117 0.000 1.037 13 T CA 1.163 63.196 62.100 -0.112 0.000 1.144 13 T CB -0.292 68.495 68.868 -0.136 0.000 0.864 13 T HN 0.272 nan 8.240 nan 0.000 0.444 14 N N 0.803 119.447 118.700 -0.093 0.000 2.018 14 N HA -0.119 4.621 4.740 0.000 0.000 0.196 14 N C 1.985 177.465 175.510 -0.049 0.000 1.043 14 N CA 1.341 54.349 53.050 -0.071 0.000 0.856 14 N CB -0.505 37.962 38.487 -0.034 0.000 1.042 14 N HN 0.193 nan 8.380 nan 0.000 0.423 15 V N 1.910 121.800 119.914 -0.039 0.000 2.332 15 V HA -0.206 3.914 4.120 0.000 0.000 0.248 15 V C 2.372 178.443 176.094 -0.039 0.000 1.055 15 V CA 1.285 63.567 62.300 -0.030 0.000 1.038 15 V CB -0.338 31.460 31.823 -0.042 0.000 0.651 15 V HN 0.279 nan 8.190 nan 0.000 0.450 16 I N -0.956 119.580 120.570 -0.056 0.000 2.252 16 I HA -0.236 3.934 4.170 0.000 0.000 0.245 16 I C 2.355 178.441 176.117 -0.053 0.000 1.102 16 I CA 1.366 62.632 61.300 -0.056 0.000 1.385 16 I CB -0.210 37.748 38.000 -0.071 0.000 1.064 16 I HN 0.281 nan 8.210 nan 0.000 0.414 17 L N 0.531 121.711 121.223 -0.071 0.000 1.994 17 L HA -0.211 4.129 4.340 0.000 0.000 0.208 17 L C 2.416 179.282 176.870 -0.007 0.000 1.071 17 L CA 1.692 56.494 54.840 -0.063 0.000 0.745 17 L CB -0.337 41.641 42.059 -0.135 0.000 0.892 17 L HN 0.121 nan 8.230 nan 0.000 0.431 18 L N -0.357 120.860 121.223 -0.010 0.000 2.089 18 L HA -0.312 4.028 4.340 0.000 0.000 0.213 18 L C 2.274 179.134 176.870 -0.016 0.000 1.079 18 L CA 1.596 56.433 54.840 -0.004 0.000 0.758 18 L CB -0.764 41.291 42.059 -0.006 0.000 0.891 18 L HN 0.472 nan 8.230 nan 0.000 0.433 19 N N -0.668 118.023 118.700 -0.015 0.000 2.300 19 N HA -0.096 4.644 4.740 0.000 0.000 0.179 19 N C 1.842 177.351 175.510 -0.001 0.000 1.016 19 N CA 1.040 54.082 53.050 -0.013 0.000 0.876 19 N CB 0.182 38.659 38.487 -0.016 0.000 0.979 19 N HN 0.156 nan 8.380 nan 0.000 0.432 20 V N 2.072 121.988 119.914 0.003 0.000 2.358 20 V HA -0.160 3.960 4.120 0.000 0.000 0.246 20 V C 2.385 178.504 176.094 0.042 0.000 1.047 20 V CA 1.188 63.499 62.300 0.018 0.000 1.035 20 V CB -0.405 31.425 31.823 0.011 0.000 0.658 20 V HN 0.261 nan 8.190 nan 0.000 0.452 21 L N -0.303 120.948 121.223 0.047 0.000 2.201 21 L HA -0.145 4.196 4.340 0.000 0.000 0.212 21 L C 2.531 179.422 176.870 0.036 0.000 1.105 21 L CA 1.395 56.274 54.840 0.064 0.000 0.775 21 L CB -0.552 41.550 42.059 0.072 0.000 0.913 21 L HN 0.324 nan 8.230 nan 0.000 0.440 22 K N -0.028 120.371 120.400 -0.002 0.000 2.211 22 K HA -0.217 4.104 4.320 0.000 0.000 0.203 22 K C 2.047 178.680 176.600 0.056 0.000 1.050 22 K CA 1.126 57.410 56.287 -0.006 0.000 0.945 22 K CB 0.209 32.695 32.500 -0.023 0.000 0.732 22 K HN 0.136 nan 8.250 nan 0.000 0.451 23 Q N -0.716 119.113 119.800 0.049 0.000 2.331 23 Q HA 0.141 4.481 4.340 0.000 0.000 0.203 23 Q C -0.009 176.035 176.000 0.073 0.000 0.944 23 Q CA 0.782 56.619 55.803 0.056 0.000 0.892 23 Q CB 1.148 29.912 28.738 0.043 0.000 0.983 23 Q HN 0.416 nan 8.270 nan 0.000 0.482 24 G N -0.728 108.125 108.800 0.089 0.000 2.358 24 G HA2 0.105 4.065 3.960 0.000 0.000 0.303 24 G HA3 0.105 4.065 3.960 0.000 0.000 0.303 24 G C -1.832 173.157 174.900 0.148 0.000 1.537 24 G CA -1.059 44.109 45.100 0.113 0.000 0.928 24 G HN -0.082 nan 8.290 nan 0.000 0.656 25 D N 0.416 120.927 120.400 0.185 0.000 2.478 25 D HA 0.412 5.053 4.640 0.000 0.000 0.234 25 D C 0.542 177.028 176.300 0.309 0.000 1.154 25 D CA 0.674 54.828 54.000 0.257 0.000 0.874 25 D CB 0.794 41.794 40.800 0.333 0.000 1.198 25 D HN 0.440 nan 8.370 nan 0.000 0.455 26 N N -0.281 118.618 118.700 0.332 0.000 2.927 26 N HA 0.264 5.004 4.740 0.000 0.000 0.248 26 N C -1.624 174.028 175.510 0.238 0.000 1.443 26 N CA -0.630 52.618 53.050 0.330 0.000 0.870 26 N CB 1.266 39.848 38.487 0.158 0.000 1.444 26 N HN 0.308 nan 8.380 nan 0.000 0.519 27 Y N -1.554 118.669 120.300 -0.128 0.000 2.621 27 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 27 Y C 1.203 177.106 175.900 0.005 0.000 1.074 27 Y CA -0.922 57.033 58.100 -0.241 0.000 1.149 27 Y CB -0.273 37.768 38.460 -0.699 0.000 1.302 27 Y HN 0.131 nan 8.280 nan 0.000 0.501 28 V N 0.292 120.248 119.914 0.071 0.000 2.343 28 V HA -0.285 3.835 4.120 0.000 0.000 0.247 28 V C 1.833 177.944 176.094 0.028 0.000 1.051 28 V CA 2.024 64.393 62.300 0.115 0.000 1.036 28 V CB -1.033 30.965 31.823 0.292 0.000 0.654 28 V HN 0.851 nan 8.190 nan 0.000 0.451 29 Y N 1.447 121.627 120.300 -0.201 0.000 2.242 29 Y HA -0.022 4.529 4.550 0.000 0.000 0.291 29 Y C 2.603 178.245 175.900 -0.430 0.000 1.137 29 Y CA 0.872 58.844 58.100 -0.214 0.000 1.181 29 Y CB -1.500 36.971 38.460 0.017 0.000 0.989 29 Y HN 0.276 nan 8.280 nan 0.000 0.527 30 G N -0.028 108.233 108.800 -0.898 0.000 2.408 30 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 30 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 30 G C 1.833 176.551 174.900 -0.304 0.000 1.150 30 G CA 0.856 45.542 45.100 -0.690 0.000 0.776 30 G HN 0.368 nan 8.290 nan 0.000 0.542 31 I N 0.521 120.930 120.570 -0.268 0.000 2.179 31 I HA -0.156 4.014 4.170 0.000 0.000 0.242 31 I C 2.673 178.727 176.117 -0.104 0.000 1.088 31 I CA 0.934 62.164 61.300 -0.118 0.000 1.357 31 I CB -0.234 37.730 38.000 -0.060 0.000 1.051 31 I HN 0.139 nan 8.210 nan 0.000 0.409 32 I N 0.633 121.138 120.570 -0.108 0.000 2.179 32 I HA -0.320 3.850 4.170 0.000 0.000 0.242 32 I C 2.685 178.752 176.117 -0.083 0.000 1.088 32 I CA 1.441 62.683 61.300 -0.097 0.000 1.357 32 I CB -0.420 37.526 38.000 -0.090 0.000 1.051 32 I HN 0.219 nan 8.210 nan 0.000 0.409 33 K N 0.912 121.264 120.400 -0.080 0.000 2.009 33 K HA -0.299 4.022 4.320 0.000 0.000 0.210 33 K C 2.248 178.821 176.600 -0.045 0.000 1.049 33 K CA 1.945 58.198 56.287 -0.057 0.000 0.929 33 K CB -0.191 32.285 32.500 -0.040 0.000 0.714 33 K HN 0.245 nan 8.250 nan 0.000 0.440 34 Q N 0.223 119.995 119.800 -0.047 0.000 2.096 34 Q HA -0.164 4.177 4.340 0.000 0.000 0.204 34 Q C 1.948 177.929 176.000 -0.032 0.000 0.982 34 Q CA 1.938 57.723 55.803 -0.029 0.000 0.850 34 Q CB 0.060 28.784 28.738 -0.024 0.000 0.901 34 Q HN 0.224 nan 8.270 nan 0.000 0.422 35 V N 0.829 120.716 119.914 -0.046 0.000 2.358 35 V HA -0.250 3.870 4.120 0.000 0.000 0.246 35 V C 2.304 178.370 176.094 -0.046 0.000 1.047 35 V CA 2.083 64.353 62.300 -0.049 0.000 1.035 35 V CB -0.537 31.246 31.823 -0.065 0.000 0.658 35 V HN 0.365 nan 8.190 nan 0.000 0.452 36 K N 0.009 120.380 120.400 -0.049 0.000 2.097 36 K HA -0.209 4.111 4.320 0.000 0.000 0.206 36 K C 2.106 178.686 176.600 -0.032 0.000 1.049 36 K CA 1.716 57.977 56.287 -0.044 0.000 0.933 36 K CB -0.079 32.393 32.500 -0.047 0.000 0.717 36 K HN 0.569 nan 8.250 nan 0.000 0.442 37 E N -0.275 119.909 120.200 -0.027 0.000 2.106 37 E HA -0.143 4.208 4.350 0.000 0.000 0.192 37 E C 1.731 178.321 176.600 -0.017 0.000 0.984 37 E CA 0.947 57.336 56.400 -0.018 0.000 0.806 37 E CB -0.036 29.657 29.700 -0.011 0.000 0.750 37 E HN 0.388 nan 8.360 nan 0.000 0.458 38 A N 1.073 123.882 122.820 -0.020 0.000 2.209 38 A HA -0.059 4.261 4.320 0.000 0.000 0.212 38 A C 1.913 179.484 177.584 -0.022 0.000 1.158 38 A CA 1.168 53.194 52.037 -0.019 0.000 0.742 38 A CB -0.095 18.894 19.000 -0.020 0.000 0.790 38 A HN 0.233 nan 8.150 nan 0.000 0.472 39 S N -1.144 114.540 115.700 -0.026 0.000 2.650 39 S HA 0.129 4.599 4.470 0.000 0.000 0.240 39 S C 0.238 174.824 174.600 -0.025 0.000 1.007 39 S CA 0.048 58.232 58.200 -0.028 0.000 0.984 39 S CB -0.387 62.792 63.200 -0.034 0.000 0.910 39 S HN 0.491 nan 8.310 nan 0.000 0.509 40 N N 1.702 120.390 118.700 -0.021 0.000 2.740 40 N HA -0.193 4.547 4.740 0.000 0.000 0.248 40 N C 0.909 176.407 175.510 -0.021 0.000 1.062 40 N CA 0.961 54.000 53.050 -0.018 0.000 0.704 40 N CB -1.841 36.636 38.487 -0.016 0.000 0.968 40 N HN 1.188 nan 8.380 nan 0.000 0.547 41 G N -0.853 107.932 108.800 -0.025 0.000 2.179 41 G HA2 -0.360 3.601 3.960 0.000 0.000 0.260 41 G HA3 -0.360 3.601 3.960 0.000 0.000 0.260 41 G C 0.681 175.562 174.900 -0.031 0.000 0.977 41 G CA 0.827 45.910 45.100 -0.028 0.000 0.641 41 G HN 0.530 nan 8.290 nan 0.000 0.533 42 E N -1.014 119.168 120.200 -0.031 0.000 2.216 42 E HA 0.346 4.696 4.350 0.000 0.000 0.192 42 E C 1.385 177.962 176.600 -0.038 0.000 0.973 42 E CA 0.258 56.639 56.400 -0.032 0.000 0.851 42 E CB 0.166 29.849 29.700 -0.029 0.000 0.804 42 E HN 0.571 nan 8.360 nan 0.000 0.477 43 M N 1.811 121.386 119.600 -0.042 0.000 2.061 43 M HA 0.163 4.643 4.480 0.000 0.000 0.346 43 M C -1.364 174.902 176.300 -0.058 0.000 1.112 43 M CA 0.004 55.274 55.300 -0.051 0.000 1.021 43 M CB 0.758 33.326 32.600 -0.053 0.000 1.530 43 M HN -0.230 nan 8.290 nan 0.000 0.437 44 E N 5.884 126.047 120.200 -0.062 0.000 2.101 44 E HA 0.320 4.670 4.350 0.000 0.000 0.260 44 E C -1.084 175.466 176.600 -0.084 0.000 0.897 44 E CA -0.399 55.959 56.400 -0.070 0.000 0.744 44 E CB 1.201 30.863 29.700 -0.063 0.000 1.140 44 E HN 0.713 nan 8.360 nan 0.000 0.419 45 L N 2.712 123.875 121.223 -0.101 0.000 2.453 45 L HA 0.070 4.411 4.340 0.000 0.000 0.272 45 L C 0.722 177.509 176.870 -0.138 0.000 1.182 45 L CA -0.321 54.444 54.840 -0.126 0.000 0.858 45 L CB 0.090 42.057 42.059 -0.153 0.000 1.120 45 L HN 0.461 nan 8.230 nan 0.000 0.474 46 N N 2.681 121.297 118.700 -0.140 0.000 2.427 46 N HA -0.069 4.671 4.740 0.000 0.000 0.269 46 N C 0.921 176.301 175.510 -0.216 0.000 1.235 46 N CA 0.388 53.353 53.050 -0.142 0.000 0.934 46 N CB 0.682 39.102 38.487 -0.112 0.000 1.121 46 N HN 0.591 nan 8.380 nan 0.000 0.480 47 E N 3.412 123.477 120.200 -0.225 0.000 2.108 47 E HA -0.312 4.038 4.350 0.000 0.000 0.203 47 E C 1.343 177.637 176.600 -0.510 0.000 1.022 47 E CA 1.804 57.969 56.400 -0.391 0.000 0.823 47 E CB -0.031 29.548 29.700 -0.201 0.000 0.744 47 E HN 0.772 nan 8.360 nan 0.000 0.456 48 A N -0.096 122.607 122.820 -0.195 0.000 1.908 48 A HA -0.207 4.113 4.320 0.000 0.000 0.218 48 A C 2.352 179.879 177.584 -0.094 0.000 1.181 48 A CA 2.211 54.219 52.037 -0.048 0.000 0.627 48 A CB -0.828 18.175 19.000 0.004 0.000 0.818 48 A HN 0.323 nan 8.150 nan 0.000 0.445 49 T N 0.054 114.512 114.554 -0.160 0.000 2.942 49 T HA 0.066 4.416 4.350 0.000 0.000 0.265 49 T C 1.764 176.312 174.700 -0.253 0.000 1.062 49 T CA 0.919 62.926 62.100 -0.156 0.000 1.139 49 T CB -0.264 68.520 68.868 -0.141 0.000 0.883 49 T HN 0.350 nan 8.240 nan 0.000 0.468 50 L N -0.059 120.919 121.223 -0.409 0.000 2.012 50 L HA -0.138 4.202 4.340 0.000 0.000 0.210 50 L C 2.402 178.951 176.870 -0.534 0.000 1.073 50 L CA 1.577 56.030 54.840 -0.645 0.000 0.748 50 L CB -0.585 41.020 42.059 -0.756 0.000 0.891 50 L HN 0.284 nan 8.230 nan 0.000 0.431 51 Y N 0.160 120.360 120.300 -0.167 0.000 2.224 51 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 51 Y C 3.075 178.975 175.900 -0.001 0.000 1.146 51 Y CA 1.418 59.516 58.100 -0.003 0.000 1.182 51 Y CB -1.573 36.917 38.460 0.050 0.000 0.983 51 Y HN 0.357 nan 8.280 nan 0.000 0.524 52 T N -1.907 112.707 114.554 0.101 0.000 2.821 52 T HA -0.156 4.194 4.350 0.000 0.000 0.267 52 T C 1.968 176.680 174.700 0.019 0.000 1.046 52 T CA 1.490 63.624 62.100 0.057 0.000 1.139 52 T CB -0.782 68.099 68.868 0.021 0.000 0.871 52 T HN 0.312 nan 8.240 nan 0.000 0.454 53 I N -0.324 120.203 120.570 -0.072 0.000 2.252 53 I HA -0.007 4.163 4.170 0.000 0.000 0.245 53 I C 2.309 178.432 176.117 0.009 0.000 1.102 53 I CA 1.004 62.248 61.300 -0.093 0.000 1.385 53 I CB -0.386 37.482 38.000 -0.219 0.000 1.064 53 I HN 0.092 nan 8.210 nan 0.000 0.414 54 F N 1.468 121.378 119.950 -0.067 0.000 2.102 54 F HA -0.223 4.304 4.527 0.000 0.000 0.298 54 F C 2.568 178.366 175.800 -0.003 0.000 1.105 54 F CA 1.393 59.332 58.000 -0.102 0.000 1.239 54 F CB -0.964 37.908 39.000 -0.213 0.000 0.991 54 F HN -0.002 nan 8.300 nan 0.000 0.474 55 K N 0.140 120.683 120.400 0.239 0.000 2.074 55 K HA -0.272 4.048 4.320 0.000 0.000 0.209 55 K C 2.347 179.012 176.600 0.108 0.000 1.048 55 K CA 1.779 58.156 56.287 0.150 0.000 0.926 55 K CB -0.042 32.529 32.500 0.119 0.000 0.713 55 K HN 0.009 nan 8.250 nan 0.000 0.444 56 R N 0.743 121.299 120.500 0.094 0.000 2.073 56 R HA 0.036 4.376 4.340 0.000 0.000 0.229 56 R C 2.097 178.441 176.300 0.074 0.000 1.120 56 R CA 1.281 57.421 56.100 0.067 0.000 0.967 56 R CB -0.414 29.914 30.300 0.046 0.000 0.862 56 R HN 0.262 nan 8.270 nan 0.000 0.436 57 L N 0.175 121.456 121.223 0.097 0.000 2.141 57 L HA -0.066 4.274 4.340 0.000 0.000 0.209 57 L C 2.244 179.170 176.870 0.092 0.000 1.094 57 L CA 1.460 56.358 54.840 0.097 0.000 0.763 57 L CB -0.417 41.721 42.059 0.132 0.000 0.908 57 L HN 0.350 nan 8.230 nan 0.000 0.437 58 E N 0.151 120.413 120.200 0.104 0.000 2.072 58 E HA -0.244 4.106 4.350 0.000 0.000 0.191 58 E C 2.168 178.804 176.600 0.060 0.000 0.985 58 E CA 0.885 57.334 56.400 0.082 0.000 0.801 58 E CB 0.063 29.817 29.700 0.090 0.000 0.750 58 E HN 0.267 nan 8.360 nan 0.000 0.452 59 K N 0.808 121.244 120.400 0.059 0.000 2.147 59 K HA -0.184 4.137 4.320 0.000 0.000 0.205 59 K C 0.909 177.534 176.600 0.041 0.000 1.049 59 K CA 1.398 57.712 56.287 0.046 0.000 0.936 59 K CB 0.139 32.665 32.500 0.044 0.000 0.722 59 K HN 0.015 nan 8.250 nan 0.000 0.446 60 D N -0.818 119.609 120.400 0.046 0.000 2.347 60 D HA 0.037 4.677 4.640 0.000 0.000 0.213 60 D C 0.980 177.305 176.300 0.042 0.000 0.985 60 D CA 0.999 55.024 54.000 0.041 0.000 0.879 60 D CB 0.481 41.307 40.800 0.043 0.000 0.919 60 D HN 0.502 nan 8.370 nan 0.000 0.526 61 G N 0.903 109.731 108.800 0.045 0.000 2.159 61 G HA2 -0.329 3.631 3.960 0.000 0.000 0.256 61 G HA3 -0.329 3.631 3.960 0.000 0.000 0.256 61 G C 1.135 176.065 174.900 0.050 0.000 0.977 61 G CA 0.417 45.543 45.100 0.044 0.000 0.652 61 G HN 0.405 nan 8.290 nan 0.000 0.531 62 I N 0.646 121.248 120.570 0.054 0.000 2.353 62 I HA 0.150 4.320 4.170 0.000 0.000 0.248 62 I C 1.718 177.867 176.117 0.055 0.000 1.119 62 I CA 1.515 62.847 61.300 0.053 0.000 1.417 62 I CB -0.065 37.967 38.000 0.053 0.000 1.078 62 I HN 0.555 nan 8.210 nan 0.000 0.421 63 I N -2.548 118.062 120.570 0.068 0.000 2.846 63 I HA 0.589 4.760 4.170 0.000 0.000 0.307 63 I C -0.183 175.977 176.117 0.073 0.000 1.053 63 I CA -0.566 60.778 61.300 0.075 0.000 1.050 63 I CB 2.141 40.190 38.000 0.081 0.000 1.239 63 I HN -0.116 nan 8.210 nan 0.000 0.439 64 S N 2.493 118.238 115.700 0.076 0.000 2.745 64 S HA 0.883 5.354 4.470 0.000 0.000 0.306 64 S C -0.433 174.174 174.600 0.010 0.000 1.137 64 S CA -0.282 57.945 58.200 0.046 0.000 0.900 64 S CB 1.587 64.812 63.200 0.043 0.000 1.176 64 S HN 1.083 nan 8.310 nan 0.000 0.520 65 S N -0.210 115.434 115.700 -0.094 0.000 2.579 65 S HA 0.854 5.324 4.470 0.000 0.000 0.272 65 S C -1.400 173.075 174.600 -0.208 0.000 1.141 65 S CA -0.848 57.144 58.200 -0.347 0.000 0.843 65 S CB 1.060 63.802 63.200 -0.763 0.000 1.122 65 S HN 1.598 nan 8.310 nan 0.000 0.468 66 Y N -2.517 117.518 120.300 -0.443 0.000 2.670 66 Y HA 0.818 5.369 4.550 0.000 0.000 0.334 66 Y C -1.832 173.830 175.900 -0.396 0.000 1.185 66 Y CA -2.114 55.758 58.100 -0.379 0.000 1.053 66 Y CB 0.309 38.669 38.460 -0.166 0.000 1.298 66 Y HN 0.767 nan 8.280 nan 0.000 0.459 67 W N 1.140 122.481 121.300 0.068 0.000 2.315 67 W HA 0.655 5.315 4.660 0.000 0.000 0.316 67 W C 0.358 176.932 176.519 0.090 0.000 1.211 67 W CA -0.333 57.023 57.345 0.019 0.000 1.201 67 W CB 1.775 31.242 29.460 0.011 0.000 1.184 67 W HN 0.882 nan 8.180 nan 0.000 0.544 68 G N 1.159 110.181 108.800 0.371 0.000 2.537 68 G HA2 0.440 4.401 3.960 0.000 0.000 0.308 68 G HA3 0.440 4.401 3.960 0.000 0.000 0.308 68 G C -0.434 174.580 174.900 0.191 0.000 1.237 68 G CA -0.556 44.665 45.100 0.203 0.000 0.968 68 G HN 0.556 nan 8.290 nan 0.000 0.481 69 D N -0.665 119.788 120.400 0.089 0.000 3.068 69 D HA -0.139 4.501 4.640 0.000 0.000 0.218 69 D C 1.116 177.434 176.300 0.030 0.000 1.145 69 D CA 1.265 55.297 54.000 0.055 0.000 0.896 69 D CB -0.698 40.142 40.800 0.067 0.000 1.105 69 D HN 0.755 nan 8.370 nan 0.000 0.423 70 E N -0.143 120.073 120.200 0.027 0.000 2.285 70 E HA -0.025 4.325 4.350 0.000 0.000 0.194 70 E C 1.755 178.346 176.600 -0.014 0.000 0.997 70 E CA 0.764 57.157 56.400 -0.012 0.000 0.845 70 E CB 0.048 29.735 29.700 -0.023 0.000 0.782 70 E HN 0.147 nan 8.360 nan 0.000 0.491 71 S N 1.257 116.956 115.700 -0.002 0.000 2.423 71 S HA -0.132 4.338 4.470 0.000 0.000 0.231 71 S C 1.504 176.100 174.600 -0.007 0.000 1.014 71 S CA 0.944 59.141 58.200 -0.006 0.000 0.965 71 S CB -0.016 63.183 63.200 -0.002 0.000 0.785 71 S HN 0.184 nan 8.310 nan 0.000 0.495 72 Q N 0.004 119.801 119.800 -0.005 0.000 2.320 72 Q HA 0.357 4.697 4.340 0.000 0.000 0.201 72 Q C 1.268 177.261 176.000 -0.011 0.000 0.910 72 Q CA 0.437 56.237 55.803 -0.004 0.000 0.946 72 Q CB 0.134 28.873 28.738 0.001 0.000 1.062 72 Q HN 0.494 nan 8.270 nan 0.000 0.503 73 G N -1.031 107.757 108.800 -0.020 0.000 2.143 73 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 73 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 73 G C 0.414 175.291 174.900 -0.039 0.000 0.981 73 G CA -0.122 44.960 45.100 -0.030 0.000 0.665 73 G HN 0.585 nan 8.290 nan 0.000 0.528 74 G N -1.177 107.604 108.800 -0.033 0.000 2.557 74 G HA2 0.739 4.699 3.960 0.000 0.000 0.302 74 G HA3 0.739 4.699 3.960 0.000 0.000 0.302 74 G C -0.082 174.778 174.900 -0.067 0.000 1.311 74 G CA -0.311 44.766 45.100 -0.038 0.000 1.030 74 G HN 0.840 nan 8.290 nan 0.000 0.509 75 R N -0.418 120.042 120.500 -0.067 0.000 3.207 75 R HA 0.249 4.589 4.340 0.000 0.000 0.238 75 R C -0.880 175.459 176.300 0.065 0.000 1.724 75 R CA -0.501 55.525 56.100 -0.123 0.000 1.079 75 R CB 0.583 30.631 30.300 -0.421 0.000 1.503 75 R HN 0.567 nan 8.270 nan 0.000 0.471 76 R N 2.858 123.512 120.500 0.258 0.000 2.562 76 R HA 0.359 4.699 4.340 0.000 0.000 0.298 76 R C -1.105 175.318 176.300 0.205 0.000 0.961 76 R CA -0.797 55.403 56.100 0.167 0.000 0.881 76 R CB 1.517 31.769 30.300 -0.079 0.000 1.159 76 R HN 0.287 nan 8.270 nan 0.000 0.450 77 K N 3.376 123.736 120.400 -0.066 0.000 2.276 77 K HA 0.154 4.474 4.320 0.000 0.000 0.285 77 K C -1.475 174.732 176.600 -0.654 0.000 1.062 77 K CA -0.131 55.837 56.287 -0.532 0.000 0.918 77 K CB 0.533 32.622 32.500 -0.685 0.000 1.055 77 K HN 0.414 nan 8.250 nan 0.000 0.477 78 Y N 2.789 122.591 120.300 -0.829 0.000 2.420 78 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 78 Y C -0.678 174.662 175.900 -0.932 0.000 1.094 78 Y CA -0.388 57.251 58.100 -0.769 0.000 1.126 78 Y CB 1.197 39.040 38.460 -1.028 0.000 1.217 78 Y HN 0.453 nan 8.280 nan 0.000 0.462 79 Y N 1.591 121.754 120.300 -0.228 0.000 2.487 79 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 79 Y C -0.042 175.857 175.900 -0.001 0.000 1.076 79 Y CA -1.148 56.823 58.100 -0.215 0.000 1.115 79 Y CB 1.860 40.047 38.460 -0.455 0.000 1.235 79 Y HN 0.443 nan 8.280 nan 0.000 0.468 80 R N 2.215 122.833 120.500 0.196 0.000 2.744 80 R HA 0.619 4.959 4.340 0.000 0.000 0.279 80 R C -2.206 174.168 176.300 0.123 0.000 0.977 80 R CA -0.999 55.217 56.100 0.193 0.000 0.906 80 R CB 1.543 31.986 30.300 0.239 0.000 1.197 80 R HN 0.714 nan 8.270 nan 0.000 0.463 81 L N 3.496 124.771 121.223 0.086 0.000 2.281 81 L HA 0.298 4.638 4.340 0.000 0.000 0.285 81 L C 0.055 176.959 176.870 0.057 0.000 1.074 81 L CA 0.360 55.208 54.840 0.014 0.000 0.817 81 L CB 1.417 43.399 42.059 -0.129 0.000 1.168 81 L HN 0.897 nan 8.230 nan 0.000 0.434 82 T N 0.338 114.931 114.554 0.065 0.000 2.824 82 T HA 0.237 4.588 4.350 0.000 0.000 0.277 82 T C 0.916 175.730 174.700 0.190 0.000 0.975 82 T CA -0.192 61.973 62.100 0.109 0.000 0.966 82 T CB 0.931 69.845 68.868 0.076 0.000 1.054 82 T HN 0.607 nan 8.240 nan 0.000 0.533 83 E N 0.200 120.505 120.200 0.175 0.000 2.085 83 E HA -0.099 4.251 4.350 0.000 0.000 0.194 83 E C 1.820 178.509 176.600 0.148 0.000 0.994 83 E CA 1.384 57.891 56.400 0.179 0.000 0.801 83 E CB -0.816 28.934 29.700 0.082 0.000 0.743 83 E HN 0.723 nan 8.360 nan 0.000 0.453 84 I N -0.049 120.580 120.570 0.098 0.000 2.248 84 I HA -0.246 3.924 4.170 0.000 0.000 0.248 84 I C 2.302 178.465 176.117 0.078 0.000 1.107 84 I CA 1.319 62.665 61.300 0.077 0.000 1.373 84 I CB -0.572 37.463 38.000 0.057 0.000 1.055 84 I HN 0.256 nan 8.210 nan 0.000 0.418 85 G N -0.446 108.395 108.800 0.068 0.000 2.402 85 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 85 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 85 G C 1.340 176.240 174.900 -0.000 0.000 1.162 85 G CA 0.675 45.787 45.100 0.019 0.000 0.777 85 G HN 0.382 nan 8.290 nan 0.000 0.539 86 H N -0.153 118.944 119.070 0.046 0.000 2.319 86 H HA -0.050 4.507 4.556 0.000 0.000 0.299 86 H C 2.494 177.850 175.328 0.046 0.000 1.092 86 H CA 1.741 57.813 56.048 0.041 0.000 1.302 86 H CB 0.120 29.901 29.762 0.032 0.000 1.373 86 H HN 0.380 nan 8.280 nan 0.000 0.497 87 E N 0.679 120.984 120.200 0.174 0.000 2.085 87 E HA -0.203 4.147 4.350 0.000 0.000 0.194 87 E C 1.990 178.650 176.600 0.100 0.000 0.994 87 E CA 1.513 57.982 56.400 0.116 0.000 0.801 87 E CB -0.244 29.509 29.700 0.089 0.000 0.743 87 E HN 0.404 nan 8.360 nan 0.000 0.453 88 N N -0.804 117.948 118.700 0.086 0.000 2.166 88 N HA -0.151 4.589 4.740 0.000 0.000 0.186 88 N C 1.719 177.286 175.510 0.096 0.000 1.019 88 N CA 1.878 54.974 53.050 0.078 0.000 0.856 88 N CB -0.081 38.443 38.487 0.062 0.000 0.993 88 N HN 0.221 nan 8.380 nan 0.000 0.426 89 M N -0.380 119.275 119.600 0.091 0.000 2.132 89 M HA -0.057 4.423 4.480 0.000 0.000 0.263 89 M C 2.207 178.600 176.300 0.155 0.000 1.065 89 M CA 1.119 56.483 55.300 0.106 0.000 1.122 89 M CB -0.172 32.464 32.600 0.060 0.000 1.365 89 M HN 0.143 nan 8.290 nan 0.000 0.411 90 R N 0.530 121.118 120.500 0.146 0.000 2.096 90 R HA -0.142 4.199 4.340 0.000 0.000 0.240 90 R C 2.125 178.551 176.300 0.210 0.000 1.139 90 R CA 1.439 57.644 56.100 0.175 0.000 0.952 90 R CB -0.631 29.749 30.300 0.133 0.000 0.854 90 R HN 0.382 nan 8.270 nan 0.000 0.436 91 L N -0.192 121.119 121.223 0.148 0.000 2.141 91 L HA -0.114 4.226 4.340 0.000 0.000 0.209 91 L C 2.640 179.581 176.870 0.120 0.000 1.094 91 L CA 0.926 55.833 54.840 0.111 0.000 0.763 91 L CB -0.456 41.645 42.059 0.071 0.000 0.908 91 L HN 0.259 nan 8.230 nan 0.000 0.437 92 A N 0.082 123.004 122.820 0.171 0.000 1.858 92 A HA -0.283 4.037 4.320 0.000 0.000 0.216 92 A C 2.164 179.944 177.584 0.327 0.000 1.190 92 A CA 1.613 53.797 52.037 0.244 0.000 0.617 92 A CB -0.902 18.257 19.000 0.266 0.000 0.827 92 A HN 0.411 nan 8.150 nan 0.000 0.443 93 F N 1.130 121.183 119.950 0.172 0.000 2.161 93 F HA -0.174 4.353 4.527 0.000 0.000 0.300 93 F C 2.102 177.986 175.800 0.140 0.000 1.089 93 F CA 2.237 60.330 58.000 0.155 0.000 1.282 93 F CB -0.219 38.836 39.000 0.093 0.000 1.010 93 F HN 0.386 nan 8.300 nan 0.000 0.485 94 E N -0.234 119.987 120.200 0.035 0.000 2.107 94 E HA -0.151 4.199 4.350 0.000 0.000 0.191 94 E C 2.356 178.877 176.600 -0.132 0.000 0.982 94 E CA 1.398 57.743 56.400 -0.091 0.000 0.809 94 E CB -0.241 29.493 29.700 0.056 0.000 0.756 94 E HN 0.526 nan 8.360 nan 0.000 0.459 95 S N -0.097 115.553 115.700 -0.084 0.000 2.395 95 S HA -0.125 4.345 4.470 0.000 0.000 0.225 95 S C 1.693 176.166 174.600 -0.211 0.000 1.027 95 S CA 0.225 58.330 58.200 -0.158 0.000 0.965 95 S CB -0.644 62.437 63.200 -0.198 0.000 0.812 95 S HN 0.361 nan 8.310 nan 0.000 0.482 96 W N 2.246 123.464 121.300 -0.136 0.000 2.402 96 W HA 0.102 4.762 4.660 0.000 0.000 0.286 96 W C 2.840 179.236 176.519 -0.204 0.000 1.221 96 W CA 0.832 58.094 57.345 -0.138 0.000 1.257 96 W CB -0.341 29.058 29.460 -0.102 0.000 1.120 96 W HN 0.252 nan 8.180 nan 0.000 0.551 97 S N 0.044 115.654 115.700 -0.150 0.000 2.382 97 S HA -0.236 4.234 4.470 0.000 0.000 0.228 97 S C 1.716 176.247 174.600 -0.116 0.000 1.027 97 S CA 1.668 59.725 58.200 -0.238 0.000 0.991 97 S CB -0.332 62.571 63.200 -0.496 0.000 0.823 97 S HN 0.209 nan 8.310 nan 0.000 0.469 98 R N 1.587 122.018 120.500 -0.115 0.000 2.075 98 R HA 0.020 4.360 4.340 0.000 0.000 0.232 98 R C 1.907 178.166 176.300 -0.069 0.000 1.126 98 R CA 1.318 57.366 56.100 -0.088 0.000 0.963 98 R CB -1.013 29.227 30.300 -0.101 0.000 0.858 98 R HN 0.218 nan 8.270 nan 0.000 0.435 99 V N 1.520 121.388 119.914 -0.077 0.000 2.287 99 V HA -0.265 3.856 4.120 0.000 0.000 0.248 99 V C 1.634 177.741 176.094 0.021 0.000 1.053 99 V CA 2.333 64.605 62.300 -0.047 0.000 1.027 99 V CB -0.613 31.167 31.823 -0.073 0.000 0.646 99 V HN 0.382 nan 8.190 nan 0.000 0.447 100 D N -0.303 120.127 120.400 0.049 0.000 2.123 100 D HA -0.179 4.461 4.640 0.000 0.000 0.196 100 D C 2.167 178.475 176.300 0.014 0.000 0.992 100 D CA 1.359 55.385 54.000 0.044 0.000 0.833 100 D CB -0.235 40.586 40.800 0.035 0.000 0.954 100 D HN 0.288 nan 8.370 nan 0.000 0.455 101 K N 0.867 121.264 120.400 -0.005 0.000 2.026 101 K HA -0.043 4.277 4.320 0.000 0.000 0.208 101 K C 2.088 178.684 176.600 -0.007 0.000 1.048 101 K CA 0.822 57.104 56.287 -0.008 0.000 0.929 101 K CB -0.625 31.863 32.500 -0.018 0.000 0.713 101 K HN 0.128 nan 8.250 nan 0.000 0.439 102 I N 0.319 120.881 120.570 -0.013 0.000 2.194 102 I HA -0.302 3.868 4.170 0.000 0.000 0.246 102 I C 2.164 178.279 176.117 -0.003 0.000 1.093 102 I CA 1.392 62.684 61.300 -0.013 0.000 1.355 102 I CB -0.258 37.727 38.000 -0.024 0.000 1.046 102 I HN 0.140 nan 8.210 nan 0.000 0.413 103 I N 0.297 120.870 120.570 0.006 0.000 2.226 103 I HA -0.287 3.883 4.170 0.000 0.000 0.245 103 I C 2.664 178.787 176.117 0.011 0.000 1.100 103 I CA 1.390 62.698 61.300 0.013 0.000 1.374 103 I CB -0.433 37.584 38.000 0.029 0.000 1.057 103 I HN 0.310 nan 8.210 nan 0.000 0.413 104 E N 1.234 121.440 120.200 0.010 0.000 2.077 104 E HA -0.262 4.088 4.350 0.000 0.000 0.193 104 E C 1.830 178.433 176.600 0.004 0.000 0.989 104 E CA 1.433 57.838 56.400 0.008 0.000 0.800 104 E CB 0.020 29.724 29.700 0.008 0.000 0.746 104 E HN 0.433 nan 8.360 nan 0.000 0.452 105 N N 0.627 119.328 118.700 0.001 0.000 2.166 105 N HA -0.120 4.620 4.740 0.000 0.000 0.186 105 N C 1.977 177.487 175.510 -0.000 0.000 1.019 105 N CA 0.705 53.754 53.050 -0.001 0.000 0.856 105 N CB -0.274 38.211 38.487 -0.004 0.000 0.993 105 N HN 0.224 nan 8.380 nan 0.000 0.426 106 L N 0.993 122.217 121.223 0.000 0.000 2.046 106 L HA -0.148 4.192 4.340 0.000 0.000 0.208 106 L C 2.010 178.881 176.870 0.002 0.000 1.077 106 L CA 1.241 56.081 54.840 0.001 0.000 0.747 106 L CB -0.234 41.826 42.059 0.002 0.000 0.896 106 L HN 0.198 nan 8.230 nan 0.000 0.432 107 E N -0.346 119.856 120.200 0.004 0.000 2.106 107 E HA -0.169 4.181 4.350 0.000 0.000 0.192 107 E C 2.250 178.852 176.600 0.003 0.000 0.984 107 E CA 1.037 57.440 56.400 0.004 0.000 0.806 107 E CB -0.120 29.583 29.700 0.006 0.000 0.750 107 E HN 0.496 nan 8.360 nan 0.000 0.458 108 A N 1.454 124.276 122.820 0.003 0.000 1.897 108 A HA -0.148 4.172 4.320 0.000 0.000 0.215 108 A C 1.833 179.417 177.584 0.001 0.000 1.181 108 A CA 1.168 53.206 52.037 0.002 0.000 0.620 108 A CB -0.300 18.701 19.000 0.002 0.000 0.821 108 A HN 0.106 nan 8.150 nan 0.000 0.443 109 N N 0.159 118.859 118.700 0.001 0.000 2.188 109 N HA -0.155 4.585 4.740 0.000 0.000 0.184 109 N C 1.657 177.167 175.510 0.000 0.000 1.018 109 N CA 1.562 54.612 53.050 -0.000 0.000 0.858 109 N CB -0.391 38.095 38.487 -0.001 0.000 0.989 109 N HN 0.700 nan 8.380 nan 0.000 0.426 110 K N 1.406 121.806 120.400 0.000 0.000 2.074 110 K HA -0.137 4.183 4.320 0.000 0.000 0.209 110 K C 1.872 178.473 176.600 0.001 0.000 1.048 110 K CA 1.397 57.684 56.287 0.001 0.000 0.926 110 K CB -0.005 32.496 32.500 0.001 0.000 0.713 110 K HN 0.019 nan 8.250 nan 0.000 0.444 111 K N -0.010 120.391 120.400 0.001 0.000 2.217 111 K HA -0.017 4.303 4.320 0.000 0.000 0.202 111 K C 1.987 178.588 176.600 0.001 0.000 1.051 111 K CA 1.069 57.356 56.287 0.001 0.000 0.952 111 K CB 0.082 32.583 32.500 0.002 0.000 0.736 111 K HN 0.071 nan 8.250 nan 0.000 0.453 112 S N 0.760 116.461 115.700 0.001 0.000 2.419 112 S HA -0.103 4.367 4.470 0.000 0.000 0.233 112 S C 1.208 175.808 174.600 0.000 0.000 1.016 112 S CA 1.204 59.404 58.200 0.001 0.000 0.974 112 S CB -0.047 63.153 63.200 0.000 0.000 0.786 112 S HN 0.266 nan 8.310 nan 0.000 0.492 113 E N -0.085 120.115 120.200 0.000 0.000 2.476 113 E HA 0.396 4.747 4.350 0.000 0.000 0.196 113 E C 1.224 177.824 176.600 0.000 0.000 1.029 113 E CA 0.106 56.506 56.400 -0.000 0.000 0.896 113 E CB 0.181 29.881 29.700 -0.000 0.000 1.012 113 E HN 0.393 nan 8.360 nan 0.000 0.475 114 A N -0.249 122.571 122.820 0.000 0.000 2.014 114 A HA 0.274 4.594 4.320 0.000 0.000 0.210 114 A C 0.893 178.478 177.584 0.001 0.000 1.188 114 A CA 0.310 52.347 52.037 0.000 0.000 0.731 114 A CB 0.061 19.061 19.000 0.001 0.000 0.858 114 A HN 0.233 nan 8.150 nan 0.000 0.464 115 I N 0.000 120.570 120.570 0.001 0.000 2.984 115 I HA 0.000 4.170 4.170 0.000 0.000 0.288 115 I CA 0.000 61.300 61.300 0.001 0.000 1.566 115 I CB 0.000 38.001 38.000 0.001 0.000 1.214 115 I HN 0.000 nan 8.210 nan 0.000 0.494