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 2puo_1_A DATA FIRST_RESID 7 DATA SEQUENCE NNKTLAAMKN FAEQYAKRTD TYFCSDLSVT AVVIEGLARH KEELGSPLCP DATA SEQUENCE CRHYEDKEAE VKNTFWNCPC VPMRERKECH CMLFLTPDND FAGDAQDIPM DATA SEQUENCE ETLEEVKAS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.516 175.510 0.010 0.000 1.280 7 N CA 0.000 53.055 53.050 0.009 0.000 0.885 7 N CB 0.000 38.493 38.487 0.010 0.000 1.341 8 N N 1.806 120.512 118.700 0.011 0.000 2.300 8 N HA 0.029 4.774 4.740 0.009 0.000 0.179 8 N C 0.928 176.449 175.510 0.017 0.000 1.016 8 N CA 0.615 53.672 53.050 0.012 0.000 0.876 8 N CB 0.325 38.818 38.487 0.011 0.000 0.979 8 N HN 0.445 nan 8.380 nan 0.000 0.432 9 K N -0.379 120.031 120.400 0.018 0.000 2.217 9 K HA -0.013 4.313 4.320 0.009 0.000 0.202 9 K C 1.653 178.269 176.600 0.027 0.000 1.051 9 K CA 1.036 57.337 56.287 0.022 0.000 0.952 9 K CB 0.128 32.640 32.500 0.019 0.000 0.736 9 K HN 0.153 nan 8.250 nan 0.000 0.453 10 T N 1.645 116.213 114.554 0.023 0.000 2.812 10 T HA -0.082 4.273 4.350 0.009 0.000 0.264 10 T C 1.667 176.387 174.700 0.034 0.000 1.042 10 T CA 0.681 62.796 62.100 0.025 0.000 1.140 10 T CB -0.088 68.791 68.868 0.019 0.000 0.870 10 T HN 0.072 nan 8.240 nan 0.000 0.445 11 L N 1.730 122.969 121.223 0.028 0.000 1.994 11 L HA 0.089 4.434 4.340 0.009 0.000 0.208 11 L C 2.629 179.525 176.870 0.043 0.000 1.071 11 L CA 1.999 56.856 54.840 0.029 0.000 0.745 11 L CB -1.094 40.974 42.059 0.015 0.000 0.892 11 L HN 0.214 nan 8.230 nan 0.000 0.431 12 A N -0.516 122.329 122.820 0.041 0.000 1.940 12 A HA -0.146 4.179 4.320 0.009 0.000 0.219 12 A C 2.437 180.065 177.584 0.073 0.000 1.176 12 A CA 1.965 54.032 52.037 0.050 0.000 0.631 12 A CB -1.188 17.837 19.000 0.041 0.000 0.814 12 A HN 0.611 nan 8.150 nan 0.000 0.446 13 A N -1.275 121.588 122.820 0.072 0.000 1.873 13 A HA -0.091 4.235 4.320 0.009 0.000 0.215 13 A C 2.154 179.828 177.584 0.150 0.000 1.186 13 A CA 2.182 54.275 52.037 0.094 0.000 0.616 13 A CB -0.467 18.573 19.000 0.067 0.000 0.823 13 A HN 0.485 nan 8.150 nan 0.000 0.442 14 M N 0.061 119.743 119.600 0.138 0.000 2.159 14 M HA -0.088 4.397 4.480 0.009 0.000 0.263 14 M C 1.969 178.415 176.300 0.243 0.000 1.063 14 M CA 2.017 57.445 55.300 0.213 0.000 1.110 14 M CB -0.476 32.204 32.600 0.133 0.000 1.374 14 M HN 0.483 nan 8.290 nan 0.000 0.411 15 K N -0.432 120.052 120.400 0.141 0.000 2.032 15 K HA -0.239 4.087 4.320 0.009 0.000 0.209 15 K C 2.043 178.733 176.600 0.149 0.000 1.048 15 K CA 1.843 58.195 56.287 0.109 0.000 0.927 15 K CB -0.531 32.012 32.500 0.071 0.000 0.712 15 K HN 0.560 nan 8.250 nan 0.000 0.441 16 N N -0.114 118.677 118.700 0.152 0.000 2.120 16 N HA -0.202 4.543 4.740 0.009 0.000 0.188 16 N C 1.974 177.592 175.510 0.179 0.000 1.024 16 N CA 1.335 54.473 53.050 0.147 0.000 0.852 16 N CB -0.177 38.387 38.487 0.128 0.000 1.003 16 N HN 0.243 nan 8.380 nan 0.000 0.424 17 F N 1.919 121.949 119.950 0.133 0.000 2.095 17 F HA -0.081 4.451 4.527 0.008 0.000 0.298 17 F C 2.339 178.308 175.800 0.281 0.000 1.104 17 F CA 1.628 59.725 58.000 0.162 0.000 1.232 17 F CB -0.863 38.210 39.000 0.122 0.000 0.987 17 F HN 0.080 nan 8.300 nan 0.000 0.475 18 A N 0.466 123.157 122.820 -0.215 0.000 1.883 18 A HA -0.210 4.115 4.320 0.009 0.000 0.217 18 A C 2.140 179.889 177.584 0.274 0.000 1.186 18 A CA 1.929 53.946 52.037 -0.033 0.000 0.624 18 A CB -1.029 18.029 19.000 0.098 0.000 0.822 18 A HN 0.615 nan 8.150 nan 0.000 0.444 19 E N -0.435 119.923 120.200 0.262 0.000 2.051 19 E HA -0.245 4.110 4.350 0.009 0.000 0.192 19 E C 2.304 178.902 176.600 -0.003 0.000 0.991 19 E CA 1.456 57.953 56.400 0.162 0.000 0.799 19 E CB -0.258 29.530 29.700 0.147 0.000 0.748 19 E HN 0.733 nan 8.360 nan 0.000 0.449 20 Q N -0.320 119.482 119.800 0.002 0.000 2.119 20 Q HA -0.176 4.169 4.340 0.009 0.000 0.201 20 Q C 1.947 177.900 176.000 -0.079 0.000 0.972 20 Q CA 1.155 56.941 55.803 -0.027 0.000 0.847 20 Q CB -0.146 28.614 28.738 0.035 0.000 0.903 20 Q HN 0.317 nan 8.270 nan 0.000 0.433 21 Y N 0.777 120.910 120.300 -0.277 0.000 2.242 21 Y HA -0.174 4.380 4.550 0.008 0.000 0.291 21 Y C 2.162 177.830 175.900 -0.386 0.000 1.137 21 Y CA 1.081 58.941 58.100 -0.399 0.000 1.181 21 Y CB -0.357 37.641 38.460 -0.770 0.000 0.989 21 Y HN 0.083 nan 8.280 nan 0.000 0.527 22 A N 0.408 123.111 122.820 -0.196 0.000 1.883 22 A HA -0.224 4.101 4.320 0.009 0.000 0.217 22 A C 2.233 179.571 177.584 -0.410 0.000 1.186 22 A CA 2.121 54.016 52.037 -0.237 0.000 0.624 22 A CB -0.557 18.317 19.000 -0.209 0.000 0.822 22 A HN 0.498 nan 8.150 nan 0.000 0.444 23 K N -0.876 119.319 120.400 -0.341 0.000 2.057 23 K HA -0.154 4.171 4.320 0.009 0.000 0.207 23 K C 2.377 178.805 176.600 -0.287 0.000 1.049 23 K CA 1.440 57.543 56.287 -0.307 0.000 0.931 23 K CB -0.207 32.169 32.500 -0.206 0.000 0.714 23 K HN 0.472 nan 8.250 nan 0.000 0.440 24 R N 1.146 121.463 120.500 -0.305 0.000 2.096 24 R HA -0.108 4.238 4.340 0.009 0.000 0.235 24 R C 1.731 177.814 176.300 -0.362 0.000 1.127 24 R CA 1.964 57.886 56.100 -0.296 0.000 0.968 24 R CB -0.138 29.989 30.300 -0.288 0.000 0.861 24 R HN 0.296 nan 8.270 nan 0.000 0.440 25 T N -2.697 111.543 114.554 -0.525 0.000 3.122 25 T HA 0.052 4.407 4.350 0.009 0.000 0.250 25 T C 0.162 174.680 174.700 -0.305 0.000 1.067 25 T CA 0.395 62.216 62.100 -0.465 0.000 0.966 25 T CB 0.043 68.492 68.868 -0.698 0.000 1.002 25 T HN 0.388 nan 8.240 nan 0.000 0.542 26 D N 1.585 121.803 120.400 -0.303 0.000 2.723 26 D HA -0.164 4.481 4.640 0.009 0.000 0.236 26 D C 0.090 176.243 176.300 -0.244 0.000 1.138 26 D CA 1.337 55.188 54.000 -0.249 0.000 0.676 26 D CB -1.422 39.317 40.800 -0.102 0.000 1.069 26 D HN 0.785 nan 8.370 nan 0.000 0.430 27 T N -2.828 111.503 114.554 -0.372 0.000 2.940 27 T HA 0.750 5.105 4.350 0.009 0.000 0.288 27 T C -0.173 174.233 174.700 -0.490 0.000 1.045 27 T CA -0.803 61.191 62.100 -0.177 0.000 1.018 27 T CB 1.540 70.427 68.868 0.031 0.000 1.151 27 T HN 0.129 nan 8.240 nan 0.000 0.529 28 Y N -0.890 119.433 120.300 0.038 0.000 2.576 28 Y HA 0.650 5.205 4.550 0.008 0.000 0.346 28 Y C -0.258 175.719 175.900 0.129 0.000 1.018 28 Y CA -1.588 56.493 58.100 -0.033 0.000 1.050 28 Y CB 1.326 39.772 38.460 -0.023 0.000 1.280 28 Y HN 0.524 nan 8.280 nan 0.000 0.474 29 F N 0.297 120.360 119.950 0.188 0.000 2.406 29 F HA 0.228 4.760 4.527 0.008 0.000 0.327 29 F C 0.901 176.762 175.800 0.102 0.000 1.153 29 F CA -1.657 56.395 58.000 0.086 0.000 1.218 29 F CB 0.218 39.242 39.000 0.040 0.000 1.215 29 F HN 0.437 nan 8.300 nan 0.000 0.570 30 C N 2.193 121.652 119.300 0.265 0.000 2.634 30 C HA 0.104 4.569 4.460 0.009 0.000 0.417 30 C C 1.987 177.073 174.990 0.159 0.000 1.334 30 C CA 0.262 59.384 59.018 0.173 0.000 1.829 30 C CB -0.525 27.258 27.740 0.073 0.000 2.665 30 C HN 0.965 nan 8.230 nan 0.000 0.614 31 S N 1.963 117.749 115.700 0.143 0.000 2.419 31 S HA -0.156 4.319 4.470 0.009 0.000 0.235 31 S C 0.520 175.168 174.600 0.080 0.000 1.019 31 S CA 1.349 59.614 58.200 0.109 0.000 0.982 31 S CB -0.295 62.963 63.200 0.097 0.000 0.789 31 S HN 0.914 nan 8.310 nan 0.000 0.490 32 D N 1.049 121.486 120.400 0.062 0.000 2.479 32 D HA 0.289 4.935 4.640 0.009 0.000 0.218 32 D C 0.765 177.068 176.300 0.006 0.000 1.131 32 D CA -0.365 53.650 54.000 0.024 0.000 0.916 32 D CB 0.280 41.079 40.800 -0.002 0.000 1.022 32 D HN 0.245 nan 8.370 nan 0.000 0.515 33 L N 2.284 123.516 121.223 0.014 0.000 2.450 33 L HA -0.161 4.184 4.340 0.009 0.000 0.224 33 L C 2.313 179.146 176.870 -0.062 0.000 1.149 33 L CA 0.735 55.563 54.840 -0.018 0.000 0.816 33 L CB -0.359 41.707 42.059 0.012 0.000 0.932 33 L HN 0.345 nan 8.230 nan 0.000 0.449 34 S N -1.226 114.445 115.700 -0.048 0.000 2.402 34 S HA -0.109 4.366 4.470 0.009 0.000 0.229 34 S C 1.850 176.401 174.600 -0.082 0.000 1.021 34 S CA 0.875 59.040 58.200 -0.059 0.000 0.974 34 S CB -0.508 62.665 63.200 -0.045 0.000 0.800 34 S HN 0.190 nan 8.310 nan 0.000 0.484 35 V N 2.342 122.203 119.914 -0.088 0.000 2.270 35 V HA -0.150 3.975 4.120 0.009 0.000 0.245 35 V C 2.903 178.910 176.094 -0.145 0.000 1.043 35 V CA 2.256 64.491 62.300 -0.109 0.000 1.014 35 V CB -1.592 30.167 31.823 -0.106 0.000 0.645 35 V HN 0.575 nan 8.190 nan 0.000 0.447 36 T N 0.792 115.239 114.554 -0.179 0.000 2.665 36 T HA -0.249 4.106 4.350 0.009 0.000 0.268 36 T C 2.077 176.607 174.700 -0.283 0.000 1.035 36 T CA 1.867 63.779 62.100 -0.313 0.000 1.151 36 T CB -0.564 68.025 68.868 -0.464 0.000 0.862 36 T HN 0.571 nan 8.240 nan 0.000 0.438 37 A N 0.953 123.651 122.820 -0.203 0.000 1.908 37 A HA -0.083 4.242 4.320 0.009 0.000 0.218 37 A C 2.628 180.138 177.584 -0.123 0.000 1.181 37 A CA 1.617 53.564 52.037 -0.150 0.000 0.627 37 A CB -1.110 17.830 19.000 -0.101 0.000 0.818 37 A HN 0.366 nan 8.150 nan 0.000 0.445 38 V N -0.403 119.443 119.914 -0.114 0.000 2.343 38 V HA -0.233 3.892 4.120 0.009 0.000 0.247 38 V C 2.575 178.608 176.094 -0.102 0.000 1.051 38 V CA 2.006 64.249 62.300 -0.096 0.000 1.036 38 V CB -0.740 31.030 31.823 -0.088 0.000 0.654 38 V HN 0.389 nan 8.190 nan 0.000 0.451 39 V N -0.230 119.609 119.914 -0.124 0.000 2.307 39 V HA -0.237 3.888 4.120 0.009 0.000 0.245 39 V C 2.186 178.222 176.094 -0.097 0.000 1.045 39 V CA 2.100 64.332 62.300 -0.112 0.000 1.024 39 V CB -0.482 31.257 31.823 -0.140 0.000 0.651 39 V HN 0.426 nan 8.190 nan 0.000 0.449 40 I N 0.071 120.566 120.570 -0.125 0.000 2.163 40 I HA -0.293 3.882 4.170 0.009 0.000 0.243 40 I C 2.629 178.720 176.117 -0.044 0.000 1.085 40 I CA 2.101 63.355 61.300 -0.076 0.000 1.347 40 I CB -0.340 37.591 38.000 -0.116 0.000 1.044 40 I HN 0.426 nan 8.210 nan 0.000 0.408 41 E N 0.986 121.148 120.200 -0.062 0.000 2.077 41 E HA -0.187 4.169 4.350 0.009 0.000 0.193 41 E C 2.273 178.836 176.600 -0.063 0.000 0.989 41 E CA 1.303 57.673 56.400 -0.050 0.000 0.800 41 E CB -0.214 29.454 29.700 -0.053 0.000 0.746 41 E HN 0.503 nan 8.360 nan 0.000 0.452 42 G N 1.196 109.942 108.800 -0.089 0.000 2.418 42 G HA2 -0.249 3.716 3.960 0.009 0.000 0.217 42 G HA3 -0.249 3.716 3.960 0.009 0.000 0.217 42 G C 1.570 176.375 174.900 -0.159 0.000 1.158 42 G CA 0.738 45.747 45.100 -0.152 0.000 0.771 42 G HN 0.207 nan 8.290 nan 0.000 0.545 43 L N 0.639 121.826 121.223 -0.061 0.000 2.017 43 L HA -0.090 4.255 4.340 0.009 0.000 0.208 43 L C 3.447 180.332 176.870 0.026 0.000 1.073 43 L CA 1.114 55.961 54.840 0.012 0.000 0.745 43 L CB -0.427 41.671 42.059 0.064 0.000 0.894 43 L HN 0.314 nan 8.230 nan 0.000 0.432 44 A N -0.109 122.719 122.820 0.012 0.000 1.908 44 A HA -0.272 4.054 4.320 0.009 0.000 0.218 44 A C 2.405 180.002 177.584 0.021 0.000 1.181 44 A CA 1.948 53.996 52.037 0.019 0.000 0.627 44 A CB -0.603 18.405 19.000 0.013 0.000 0.818 44 A HN 0.334 nan 8.150 nan 0.000 0.445 45 R N -1.334 119.165 120.500 -0.001 0.000 2.073 45 R HA -0.169 4.176 4.340 0.009 0.000 0.234 45 R C 2.111 178.467 176.300 0.095 0.000 1.134 45 R CA 1.855 57.963 56.100 0.014 0.000 0.952 45 R CB -0.448 29.832 30.300 -0.033 0.000 0.850 45 R HN 0.806 nan 8.270 nan 0.000 0.433 46 H N -0.720 118.352 119.070 0.002 0.000 2.387 46 H HA -0.121 4.440 4.556 0.009 0.000 0.299 46 H C 2.078 177.394 175.328 -0.019 0.000 1.090 46 H CA 1.364 57.408 56.048 -0.006 0.000 1.332 46 H CB 0.194 29.955 29.762 -0.001 0.000 1.386 46 H HN 0.148 nan 8.280 nan 0.000 0.516 47 K N 1.158 121.624 120.400 0.110 0.000 2.097 47 K HA -0.153 4.172 4.320 0.009 0.000 0.205 47 K C 1.725 178.339 176.600 0.024 0.000 1.050 47 K CA 1.482 57.790 56.287 0.036 0.000 0.938 47 K CB 0.186 32.693 32.500 0.011 0.000 0.718 47 K HN 0.379 nan 8.250 nan 0.000 0.442 48 E N 0.140 120.361 120.200 0.035 0.000 2.106 48 E HA -0.169 4.186 4.350 0.009 0.000 0.192 48 E C 1.791 178.403 176.600 0.021 0.000 0.984 48 E CA 1.389 57.803 56.400 0.023 0.000 0.806 48 E CB 0.133 29.847 29.700 0.024 0.000 0.750 48 E HN 0.454 nan 8.360 nan 0.000 0.458 49 E N 0.132 120.353 120.200 0.035 0.000 2.102 49 E HA -0.063 4.292 4.350 0.009 0.000 0.190 49 E C 1.656 178.251 176.600 -0.009 0.000 0.971 49 E CA 0.579 56.992 56.400 0.022 0.000 0.821 49 E CB 0.194 29.923 29.700 0.049 0.000 0.777 49 E HN 0.090 nan 8.360 nan 0.000 0.460 50 L N -0.959 120.248 121.223 -0.026 0.000 2.513 50 L HA 0.330 4.675 4.340 0.009 0.000 0.222 50 L C 1.688 178.528 176.870 -0.050 0.000 1.096 50 L CA 1.002 55.802 54.840 -0.066 0.000 0.857 50 L CB 0.200 42.173 42.059 -0.144 0.000 1.026 50 L HN 0.323 nan 8.230 nan 0.000 0.469 51 G N -1.560 107.222 108.800 -0.030 0.000 2.234 51 G HA2 -0.244 3.722 3.960 0.009 0.000 0.235 51 G HA3 -0.244 3.722 3.960 0.009 0.000 0.235 51 G C 0.456 175.334 174.900 -0.037 0.000 0.997 51 G CA 0.175 45.258 45.100 -0.029 0.000 0.623 51 G HN 0.306 nan 8.290 nan 0.000 0.514 52 S N 1.368 117.042 115.700 -0.044 0.000 2.570 52 S HA 0.672 5.148 4.470 0.009 0.000 0.286 52 S C -2.800 171.784 174.600 -0.027 0.000 1.099 52 S CA -0.875 57.295 58.200 -0.051 0.000 0.913 52 S CB 3.143 66.306 63.200 -0.060 0.000 1.085 52 S HN 0.158 nan 8.310 nan 0.000 0.480 53 P HA 0.149 nan 4.420 nan 0.000 0.226 53 P C -0.417 176.933 177.300 0.083 0.000 1.783 53 P CA -0.355 62.755 63.100 0.015 0.000 0.980 53 P CB -0.432 31.218 31.700 -0.083 0.000 1.967 54 L N 2.428 123.708 121.223 0.096 0.000 2.525 54 L HA 0.013 4.358 4.340 0.009 0.000 0.278 54 L C 0.513 177.592 176.870 0.348 0.000 1.218 54 L CA -0.035 54.868 54.840 0.104 0.000 0.878 54 L CB -0.095 41.822 42.059 -0.237 0.000 1.127 54 L HN 0.261 nan 8.230 nan 0.000 0.492 55 C N 8.567 128.066 119.300 0.332 0.000 2.437 55 C HA 0.097 4.562 4.460 0.009 0.000 0.399 55 C C -0.733 174.472 174.990 0.358 0.000 1.478 55 C CA -0.637 58.571 59.018 0.317 0.000 1.538 55 C CB -0.291 27.613 27.740 0.273 0.000 2.506 55 C HN 0.850 nan 8.230 nan 0.000 0.603 56 P HA 0.088 nan 4.420 nan 0.000 0.240 56 P C 0.460 177.795 177.300 0.058 0.000 1.190 56 P CA 0.754 63.869 63.100 0.025 0.000 0.781 56 P CB -0.099 31.513 31.700 -0.147 0.000 0.931 57 C N 1.399 120.739 119.300 0.066 0.000 2.336 57 C HA 0.388 4.854 4.460 0.009 0.000 0.332 57 C C 0.856 175.813 174.990 -0.056 0.000 1.375 57 C CA -0.413 58.645 59.018 0.066 0.000 1.785 57 C CB -1.847 25.981 27.740 0.147 0.000 2.407 57 C HN 0.164 nan 8.230 nan 0.000 0.562 58 R N -0.700 119.686 120.500 -0.191 0.000 2.774 58 R HA 0.424 4.769 4.340 0.009 0.000 0.272 58 R C -1.139 174.847 176.300 -0.523 0.000 1.000 58 R CA -0.640 55.112 56.100 -0.581 0.000 0.906 58 R CB 1.450 31.127 30.300 -1.038 0.000 1.227 58 R HN 0.541 nan 8.270 nan 0.000 0.468 59 H N 0.787 119.432 119.070 -0.708 0.000 2.467 59 H HA 0.356 4.917 4.556 0.009 0.000 0.326 59 H C -0.985 173.957 175.328 -0.643 0.000 1.094 59 H CA -0.597 55.161 56.048 -0.483 0.000 1.253 59 H CB 1.293 30.910 29.762 -0.243 0.000 1.439 59 H HN 0.366 nan 8.280 nan 0.000 0.479 60 Y N 0.310 120.649 120.300 0.065 0.000 2.485 60 Y HA 0.132 4.688 4.550 0.011 0.000 0.345 60 Y C 1.033 176.943 175.900 0.018 0.000 0.998 60 Y CA -0.855 57.260 58.100 0.025 0.000 1.059 60 Y CB 1.545 40.009 38.460 0.007 0.000 1.234 60 Y HN 0.662 nan 8.280 nan 0.000 0.461 61 E N 0.410 120.714 120.200 0.174 0.000 2.318 61 E HA -0.061 4.294 4.350 0.009 0.000 0.193 61 E C -0.355 176.295 176.600 0.083 0.000 0.998 61 E CA 0.789 57.247 56.400 0.096 0.000 0.859 61 E CB 0.585 30.326 29.700 0.069 0.000 0.812 61 E HN 0.423 nan 8.360 nan 0.000 0.492 62 D N 0.052 120.513 120.400 0.102 0.000 2.411 62 D HA 0.085 4.731 4.640 0.009 0.000 0.239 62 D C 0.227 176.530 176.300 0.006 0.000 1.307 62 D CA -0.079 53.948 54.000 0.045 0.000 0.930 62 D CB 0.549 41.367 40.800 0.031 0.000 1.395 62 D HN -0.172 nan 8.370 nan 0.000 0.536 63 K N 0.734 121.113 120.400 -0.035 0.000 2.103 63 K HA -0.184 4.141 4.320 0.009 0.000 0.207 63 K C 1.181 177.671 176.600 -0.182 0.000 1.048 63 K CA 1.349 57.517 56.287 -0.199 0.000 0.930 63 K CB 0.424 32.796 32.500 -0.214 0.000 0.716 63 K HN 0.281 nan 8.250 nan 0.000 0.444 64 E N 0.498 120.637 120.200 -0.102 0.000 2.106 64 E HA -0.142 4.213 4.350 0.009 0.000 0.192 64 E C 1.854 178.417 176.600 -0.062 0.000 0.984 64 E CA 1.250 57.602 56.400 -0.080 0.000 0.806 64 E CB -0.137 29.533 29.700 -0.050 0.000 0.750 64 E HN 0.334 nan 8.360 nan 0.000 0.458 65 A N 1.073 123.868 122.820 -0.042 0.000 1.929 65 A HA -0.144 4.181 4.320 0.009 0.000 0.216 65 A C 1.908 179.481 177.584 -0.018 0.000 1.176 65 A CA 0.986 53.011 52.037 -0.020 0.000 0.628 65 A CB -0.199 18.801 19.000 0.000 0.000 0.816 65 A HN 0.048 nan 8.150 nan 0.000 0.444 66 E N 0.035 120.211 120.200 -0.040 0.000 2.077 66 E HA -0.124 4.231 4.350 0.009 0.000 0.193 66 E C 2.138 178.715 176.600 -0.039 0.000 0.989 66 E CA 1.373 57.757 56.400 -0.027 0.000 0.800 66 E CB -0.515 29.081 29.700 -0.173 0.000 0.746 66 E HN 0.389 nan 8.360 nan 0.000 0.452 67 V N 2.004 121.859 119.914 -0.098 0.000 2.427 67 V HA -0.205 3.921 4.120 0.009 0.000 0.248 67 V C 2.221 178.291 176.094 -0.040 0.000 1.051 67 V CA 1.420 63.673 62.300 -0.079 0.000 1.048 67 V CB -0.327 31.432 31.823 -0.107 0.000 0.666 67 V HN 0.130 nan 8.190 nan 0.000 0.456 68 K N 0.375 120.755 120.400 -0.033 0.000 2.103 68 K HA -0.101 4.224 4.320 0.009 0.000 0.204 68 K C 1.993 178.590 176.600 -0.005 0.000 1.052 68 K CA 1.151 57.426 56.287 -0.020 0.000 0.945 68 K CB -0.870 31.619 32.500 -0.018 0.000 0.722 68 K HN 0.485 nan 8.250 nan 0.000 0.443 69 N N 1.255 119.960 118.700 0.008 0.000 2.188 69 N HA -0.165 4.580 4.740 0.009 0.000 0.184 69 N C 0.410 175.943 175.510 0.037 0.000 1.018 69 N CA 2.475 55.541 53.050 0.026 0.000 0.858 69 N CB 0.223 38.734 38.487 0.041 0.000 0.989 69 N HN 0.358 nan 8.380 nan 0.000 0.426 70 T N -3.927 110.651 114.554 0.039 0.000 6.412 70 T HA -0.254 4.102 4.350 0.009 0.000 0.279 70 T C 0.907 175.629 174.700 0.036 0.000 2.177 70 T CA 1.142 63.257 62.100 0.026 0.000 3.599 70 T CB -2.848 66.013 68.868 -0.011 0.000 1.259 70 T HN 0.243 nan 8.240 nan 0.000 1.146 71 F N 0.748 120.631 119.950 -0.113 0.000 2.120 71 F HA 0.193 4.724 4.527 0.007 0.000 0.300 71 F C 1.637 177.256 175.800 -0.301 0.000 1.095 71 F CA 1.844 59.685 58.000 -0.265 0.000 1.249 71 F CB -0.306 38.454 39.000 -0.399 0.000 0.995 71 F HN 0.500 nan 8.300 nan 0.000 0.480 72 W N 0.492 121.957 121.300 0.274 0.000 3.330 72 W HA 0.166 4.832 4.660 0.010 0.000 0.348 72 W C 0.104 176.668 176.519 0.075 0.000 1.205 72 W CA -0.745 56.724 57.345 0.207 0.000 1.841 72 W CB -0.263 29.389 29.460 0.321 0.000 1.084 72 W HN -0.275 nan 8.180 nan 0.000 0.665 73 N N 0.990 119.794 118.700 0.175 0.000 2.442 73 N HA 0.035 4.780 4.740 0.009 0.000 0.265 73 N C -0.289 175.245 175.510 0.041 0.000 1.138 73 N CA -0.033 53.061 53.050 0.073 0.000 0.956 73 N CB 0.799 39.281 38.487 -0.009 0.000 1.067 73 N HN -0.105 nan 8.380 nan 0.000 0.474 74 C N 5.420 124.752 119.300 0.054 0.000 2.634 74 C HA 0.182 4.647 4.460 0.009 0.000 0.418 74 C C -1.789 173.109 174.990 -0.153 0.000 1.373 74 C CA -1.128 57.920 59.018 0.050 0.000 1.756 74 C CB -0.521 27.308 27.740 0.149 0.000 2.589 74 C HN 0.582 nan 8.230 nan 0.000 0.602 75 P HA 0.241 nan 4.420 nan 0.000 0.282 75 P C 0.054 177.327 177.300 -0.046 0.000 1.262 75 P CA -0.217 62.848 63.100 -0.057 0.000 0.773 75 P CB 0.201 31.619 31.700 -0.470 0.000 0.879 76 C N 1.598 120.925 119.300 0.046 0.000 2.705 76 C HA 0.125 4.590 4.460 0.009 0.000 0.365 76 C C 2.184 177.005 174.990 -0.283 0.000 1.353 76 C CA -0.524 58.440 59.018 -0.089 0.000 2.339 76 C CB -0.897 26.917 27.740 0.123 0.000 2.576 76 C HN 0.464 nan 8.230 nan 0.000 0.716 77 V N 2.502 121.998 119.914 -0.697 0.000 2.332 77 V HA -0.113 4.013 4.120 0.009 0.000 0.248 77 V C -0.219 175.633 176.094 -0.404 0.000 1.055 77 V CA 2.550 64.433 62.300 -0.694 0.000 1.038 77 V CB -1.717 29.330 31.823 -1.293 0.000 0.651 77 V HN 0.785 nan 8.190 nan 0.000 0.450 78 P HA -0.140 nan 4.420 nan 0.000 0.220 78 P C 1.764 179.085 177.300 0.035 0.000 1.148 78 P CA 1.293 64.353 63.100 -0.066 0.000 0.803 78 P CB -0.043 31.702 31.700 0.075 0.000 0.782 79 M N -0.978 118.658 119.600 0.060 0.000 2.160 79 M HA 0.005 4.490 4.480 0.009 0.000 0.264 79 M C 1.984 178.344 176.300 0.099 0.000 1.073 79 M CA 1.708 57.093 55.300 0.141 0.000 1.142 79 M CB -0.580 32.155 32.600 0.225 0.000 1.358 79 M HN -0.315 nan 8.290 nan 0.000 0.422 80 R N -0.245 120.280 120.500 0.042 0.000 2.096 80 R HA -0.115 4.230 4.340 0.009 0.000 0.235 80 R C 2.017 178.324 176.300 0.012 0.000 1.127 80 R CA 1.827 57.954 56.100 0.046 0.000 0.968 80 R CB -0.253 30.041 30.300 -0.011 0.000 0.861 80 R HN 0.566 nan 8.270 nan 0.000 0.440 81 E N -0.449 119.740 120.200 -0.018 0.000 2.127 81 E HA 0.001 4.357 4.350 0.009 0.000 0.191 81 E C 1.428 178.035 176.600 0.012 0.000 0.964 81 E CA 0.490 56.883 56.400 -0.012 0.000 0.832 81 E CB 0.377 30.058 29.700 -0.032 0.000 0.790 81 E HN 0.208 nan 8.360 nan 0.000 0.465 82 R N 0.316 120.833 120.500 0.028 0.000 2.508 82 R HA 0.222 4.568 4.340 0.009 0.000 0.300 82 R C -0.077 176.264 176.300 0.068 0.000 0.970 82 R CA -0.073 56.056 56.100 0.047 0.000 1.102 82 R CB 0.511 30.846 30.300 0.059 0.000 1.246 82 R HN -0.072 nan 8.270 nan 0.000 0.539 83 K N 1.608 122.054 120.400 0.077 0.000 3.071 83 K HA -0.187 4.138 4.320 0.009 0.000 0.265 83 K C -1.064 175.625 176.600 0.147 0.000 1.060 83 K CA 0.996 57.346 56.287 0.105 0.000 0.767 83 K CB -1.025 31.519 32.500 0.072 0.000 1.241 83 K HN 0.420 nan 8.250 nan 0.000 0.486 84 E N 0.555 120.851 120.200 0.160 0.000 2.109 84 E HA 0.210 4.565 4.350 0.009 0.000 0.278 84 E C -0.598 176.157 176.600 0.258 0.000 0.954 84 E CA -0.481 56.035 56.400 0.194 0.000 0.779 84 E CB 1.529 31.337 29.700 0.180 0.000 1.093 84 E HN 0.255 nan 8.360 nan 0.000 0.401 85 C N 5.574 125.039 119.300 0.275 0.000 2.301 85 C HA 0.179 4.644 4.460 0.009 0.000 0.313 85 C C 1.613 176.759 174.990 0.260 0.000 1.121 85 C CA -0.545 58.663 59.018 0.316 0.000 1.507 85 C CB -0.687 27.270 27.740 0.362 0.000 1.975 85 C HN 0.930 nan 8.230 nan 0.000 0.425 86 H N 2.350 121.531 119.070 0.186 0.000 2.387 86 H HA -0.126 4.436 4.556 0.010 0.000 0.299 86 H C 1.632 176.991 175.328 0.052 0.000 1.099 86 H CA 2.495 58.608 56.048 0.109 0.000 1.315 86 H CB 0.198 30.011 29.762 0.085 0.000 1.380 86 H HN 0.789 nan 8.280 nan 0.000 0.513 87 C N 1.238 120.572 119.300 0.056 0.000 2.472 87 C HA 0.045 4.510 4.460 0.009 0.000 0.278 87 C C 1.713 176.646 174.990 -0.095 0.000 1.447 87 C CA 0.550 59.536 59.018 -0.053 0.000 1.773 87 C CB -1.127 26.636 27.740 0.037 0.000 1.793 87 C HN 0.741 nan 8.230 nan 0.000 0.544 88 M N -1.405 118.175 119.600 -0.033 0.000 2.620 88 M HA -0.214 4.271 4.480 0.009 0.000 0.208 88 M C 0.641 176.920 176.300 -0.036 0.000 0.468 88 M CA 0.103 55.397 55.300 -0.010 0.000 0.603 88 M CB -1.284 31.274 32.600 -0.070 0.000 2.246 88 M HN 0.421 nan 8.290 nan 0.000 0.753 89 L N -0.314 120.854 121.223 -0.091 0.000 2.189 89 L HA 0.338 4.684 4.340 0.009 0.000 0.199 89 L C 0.249 176.972 176.870 -0.246 0.000 1.074 89 L CA 1.871 56.522 54.840 -0.315 0.000 0.783 89 L CB 0.266 41.974 42.059 -0.585 0.000 0.955 89 L HN 0.196 nan 8.230 nan 0.000 0.460 90 F N 1.685 121.772 119.950 0.229 0.000 2.361 90 F HA 0.518 5.051 4.527 0.010 0.000 0.364 90 F C -0.453 175.460 175.800 0.189 0.000 1.117 90 F CA -0.765 57.373 58.000 0.230 0.000 1.071 90 F CB 0.584 39.725 39.000 0.235 0.000 1.188 90 F HN -0.209 nan 8.300 nan 0.000 0.464 91 L N 2.741 124.168 121.223 0.340 0.000 2.346 91 L HA 0.587 4.933 4.340 0.009 0.000 0.274 91 L C 0.391 177.410 176.870 0.249 0.000 1.007 91 L CA -1.054 53.945 54.840 0.266 0.000 0.818 91 L CB 2.222 44.428 42.059 0.244 0.000 1.284 91 L HN 0.597 nan 8.230 nan 0.000 0.424 92 T N -1.566 113.101 114.554 0.189 0.000 2.860 92 T HA 0.183 4.539 4.350 0.009 0.000 0.299 92 T C -1.942 172.849 174.700 0.152 0.000 1.045 92 T CA -1.423 60.773 62.100 0.161 0.000 1.071 92 T CB 0.999 69.929 68.868 0.103 0.000 0.985 92 T HN 0.355 nan 8.240 nan 0.000 0.537 93 P HA -0.120 nan 4.420 nan 0.000 0.217 93 P C 1.237 178.519 177.300 -0.030 0.000 1.148 93 P CA 1.135 64.241 63.100 0.011 0.000 0.828 93 P CB -0.032 31.668 31.700 0.001 0.000 0.783 94 D N -2.710 117.687 120.400 -0.004 0.000 2.349 94 D HA -0.069 4.576 4.640 0.009 0.000 0.224 94 D C 0.412 176.686 176.300 -0.044 0.000 1.029 94 D CA 0.146 54.129 54.000 -0.028 0.000 0.879 94 D CB -0.782 40.009 40.800 -0.015 0.000 0.906 94 D HN 0.109 nan 8.370 nan 0.000 0.528 95 N N 1.788 120.475 118.700 -0.020 0.000 2.475 95 N HA -0.057 4.688 4.740 0.009 0.000 0.267 95 N C 0.399 175.817 175.510 -0.153 0.000 1.169 95 N CA -0.100 52.920 53.050 -0.049 0.000 0.947 95 N CB 1.204 39.724 38.487 0.056 0.000 1.061 95 N HN -0.086 nan 8.380 nan 0.000 0.466 96 D N 2.849 123.033 120.400 -0.359 0.000 2.265 96 D HA -0.160 4.486 4.640 0.009 0.000 0.208 96 D C 0.661 176.668 176.300 -0.489 0.000 0.977 96 D CA 1.299 54.995 54.000 -0.507 0.000 0.871 96 D CB 0.065 40.407 40.800 -0.763 0.000 0.925 96 D HN 0.556 nan 8.370 nan 0.000 0.485 97 F N 0.365 120.327 119.950 0.020 0.000 2.695 97 F HA 0.327 4.853 4.527 -0.001 0.000 0.303 97 F C 1.127 176.950 175.800 0.039 0.000 1.091 97 F CA -0.758 57.256 58.000 0.023 0.000 1.300 97 F CB -0.326 38.686 39.000 0.020 0.000 1.071 97 F HN -0.242 nan 8.300 nan 0.000 0.578 98 A N 0.612 123.516 122.820 0.140 0.000 2.401 98 A HA 0.631 4.956 4.320 0.009 0.000 0.259 98 A C 0.846 178.470 177.584 0.067 0.000 1.103 98 A CA 0.288 52.404 52.037 0.131 0.000 0.789 98 A CB -0.135 18.927 19.000 0.105 0.000 1.035 98 A HN 0.344 nan 8.150 nan 0.000 0.491 99 G N 0.083 108.942 108.800 0.098 0.000 2.702 99 G HA2 0.461 4.426 3.960 0.009 0.000 0.254 99 G HA3 0.461 4.426 3.960 0.009 0.000 0.254 99 G C -0.012 174.869 174.900 -0.031 0.000 1.380 99 G CA 0.344 45.472 45.100 0.046 0.000 1.042 99 G HN 0.711 nan 8.290 nan 0.000 0.557 100 D N -1.349 119.041 120.400 -0.016 0.000 2.395 100 D HA 0.401 5.047 4.640 0.009 0.000 0.213 100 D C 0.848 177.223 176.300 0.126 0.000 1.110 100 D CA 0.045 54.008 54.000 -0.061 0.000 0.835 100 D CB 0.280 41.038 40.800 -0.071 0.000 0.965 100 D HN 0.460 nan 8.370 nan 0.000 0.505 101 A N 0.086 122.999 122.820 0.157 0.000 2.303 101 A HA 0.557 4.882 4.320 0.009 0.000 0.317 101 A C 0.367 177.894 177.584 -0.095 0.000 1.149 101 A CA -0.555 51.544 52.037 0.105 0.000 0.822 101 A CB 0.991 20.079 19.000 0.147 0.000 1.131 101 A HN 0.111 nan 8.150 nan 0.000 0.493 102 Q N 0.267 119.903 119.800 -0.274 0.000 2.086 102 Q HA 0.186 4.531 4.340 0.009 0.000 0.220 102 Q C -1.223 174.499 176.000 -0.463 0.000 0.792 102 Q CA 0.008 55.379 55.803 -0.720 0.000 1.062 102 Q CB 0.949 29.390 28.738 -0.497 0.000 1.198 102 Q HN 0.794 nan 8.270 nan 0.000 0.466 103 D N 0.905 121.255 120.400 -0.082 0.000 2.934 103 D HA 0.398 5.044 4.640 0.009 0.000 0.230 103 D C -1.275 175.208 176.300 0.305 0.000 1.204 103 D CA -0.414 53.685 54.000 0.165 0.000 0.873 103 D CB 2.828 43.671 40.800 0.072 0.000 1.645 103 D HN 0.048 nan 8.370 nan 0.000 0.502 104 I N 1.333 122.086 120.570 0.306 0.000 2.608 104 I HA 0.350 4.525 4.170 0.009 0.000 0.295 104 I C -2.709 173.463 176.117 0.092 0.000 1.049 104 I CA -2.453 58.954 61.300 0.179 0.000 1.063 104 I CB 2.695 40.735 38.000 0.066 0.000 1.248 104 I HN -0.058 nan 8.210 nan 0.000 0.424 105 P HA 0.093 nan 4.420 nan 0.000 0.268 105 P C 0.220 177.535 177.300 0.025 0.000 1.204 105 P CA -0.204 62.920 63.100 0.040 0.000 0.768 105 P CB 0.578 32.297 31.700 0.031 0.000 0.842 106 M N 4.088 123.703 119.600 0.025 0.000 2.213 106 M HA -0.172 4.314 4.480 0.009 0.000 0.263 106 M C 1.609 177.914 176.300 0.008 0.000 1.062 106 M CA 1.678 56.988 55.300 0.017 0.000 1.105 106 M CB -0.960 31.652 32.600 0.021 0.000 1.385 106 M HN 0.443 nan 8.290 nan 0.000 0.417 107 E N -2.029 118.177 120.200 0.009 0.000 2.110 107 E HA -0.180 4.175 4.350 0.009 0.000 0.193 107 E C 1.589 178.187 176.600 -0.002 0.000 0.988 107 E CA 1.865 58.267 56.400 0.004 0.000 0.804 107 E CB -1.015 28.689 29.700 0.006 0.000 0.745 107 E HN 0.445 nan 8.360 nan 0.000 0.458 108 T N 2.036 116.588 114.554 -0.003 0.000 2.746 108 T HA -0.092 4.263 4.350 0.009 0.000 0.267 108 T C 1.961 176.646 174.700 -0.025 0.000 1.039 108 T CA 1.298 63.391 62.100 -0.013 0.000 1.142 108 T CB -0.216 68.644 68.868 -0.013 0.000 0.866 108 T HN 0.132 nan 8.240 nan 0.000 0.444 109 L N 0.725 121.933 121.223 -0.025 0.000 2.046 109 L HA -0.074 4.272 4.340 0.009 0.000 0.208 109 L C 2.699 179.555 176.870 -0.024 0.000 1.077 109 L CA 1.377 56.197 54.840 -0.033 0.000 0.747 109 L CB -0.584 41.459 42.059 -0.027 0.000 0.896 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 E N 0.064 120.256 120.200 -0.014 0.000 2.274 110 E HA -0.178 4.177 4.350 0.009 0.000 0.194 110 E C 1.752 178.345 176.600 -0.013 0.000 0.996 110 E CA 0.598 56.992 56.400 -0.011 0.000 0.840 110 E CB -0.002 29.696 29.700 -0.004 0.000 0.772 110 E HN 0.569 nan 8.360 nan 0.000 0.491 111 E N 0.484 120.675 120.200 -0.015 0.000 2.338 111 E HA -0.094 4.261 4.350 0.009 0.000 0.197 111 E C 1.837 178.425 176.600 -0.020 0.000 1.007 111 E CA 0.489 56.880 56.400 -0.015 0.000 0.849 111 E CB 0.311 30.002 29.700 -0.015 0.000 0.774 111 E HN 0.080 nan 8.360 nan 0.000 0.506 112 V N 0.840 120.739 119.914 -0.025 0.000 2.685 112 V HA -0.097 4.028 4.120 0.009 0.000 0.244 112 V C 2.055 178.133 176.094 -0.027 0.000 1.054 112 V CA 0.767 63.049 62.300 -0.031 0.000 1.076 112 V CB -0.153 31.645 31.823 -0.042 0.000 0.725 112 V HN 0.055 nan 8.190 nan 0.000 0.467 113 K N 1.193 121.580 120.400 -0.023 0.000 2.074 113 K HA -0.139 4.186 4.320 0.009 0.000 0.209 113 K C 2.191 178.782 176.600 -0.015 0.000 1.048 113 K CA 1.721 57.998 56.287 -0.018 0.000 0.926 113 K CB -0.713 31.779 32.500 -0.013 0.000 0.713 113 K HN 0.472 nan 8.250 nan 0.000 0.444 114 A N 1.029 123.841 122.820 -0.014 0.000 2.121 114 A HA -0.063 4.262 4.320 0.009 0.000 0.218 114 A C 1.154 178.730 177.584 -0.013 0.000 1.154 114 A CA 1.281 53.311 52.037 -0.011 0.000 0.679 114 A CB -0.131 18.863 19.000 -0.010 0.000 0.795 114 A HN 0.444 nan 8.150 nan 0.000 0.458 115 S N 0.000 115.690 115.700 -0.017 0.000 2.498 115 S HA 0.000 4.475 4.470 0.009 0.000 0.327 115 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 115 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517