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 2cy9_1_A DATA FIRST_RESID 13 DATA SEQUENCE KVXFKVPGFD XVLEKVTLVS AAPEKLICEX KVEEQHTNKL GTLHGGLTAT DATA SEQUENCE LVDSISTXAL XCTXXXXPGV SVDXNITYXS PAKIGEEIVI TAHILKQGKT DATA SEQUENCE LAFASVDLTN KTTGKLIAQG RHTKHLG 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.739 176.600 0.231 0.000 0.988 13 K CA 0.000 56.365 56.287 0.131 0.000 0.838 13 K CB 0.000 32.548 32.500 0.081 0.000 1.064 17 K N 1.806 122.311 120.400 0.175 0.000 3.415 17 K HA -0.169 4.151 4.320 -0.000 0.000 0.271 17 K C -0.369 176.291 176.600 0.101 0.000 0.876 17 K CA 1.031 57.372 56.287 0.089 0.000 0.670 17 K CB -1.077 31.429 32.500 0.010 0.000 1.510 17 K HN 0.427 nan 8.250 nan 0.000 0.455 18 V N -0.700 119.275 119.914 0.101 0.000 3.647 18 V HA 0.087 4.206 4.120 -0.000 0.000 0.279 18 V C -1.458 174.685 176.094 0.082 0.000 1.314 18 V CA -0.387 61.969 62.300 0.093 0.000 1.125 18 V CB -0.313 31.561 31.823 0.085 0.000 0.907 18 V HN 0.291 nan 8.190 nan 0.000 0.434 19 P HA 0.292 nan 4.420 nan 0.000 0.257 19 P C 0.745 178.097 177.300 0.087 0.000 1.359 19 P CA 1.022 64.164 63.100 0.069 0.000 1.239 19 P CB -0.240 31.488 31.700 0.047 0.000 1.549 20 G N 0.752 109.629 108.800 0.128 0.000 5.070 20 G HA2 0.128 4.088 3.960 -0.000 0.000 0.249 20 G HA3 0.128 4.088 3.960 -0.000 0.000 0.249 20 G C -0.816 174.252 174.900 0.280 0.000 0.931 20 G CA -0.074 45.119 45.100 0.155 0.000 0.753 20 G HN 0.412 nan 8.290 nan 0.000 0.320 21 F N 1.810 121.774 119.950 0.024 0.000 2.499 21 F HA 0.544 5.071 4.527 -0.000 0.000 0.333 21 F C -0.297 175.514 175.800 0.019 0.000 1.138 21 F CA -0.297 57.717 58.000 0.022 0.000 0.945 21 F CB 1.393 40.405 39.000 0.021 0.000 1.181 21 F HN 0.130 nan 8.300 nan 0.000 0.435 25 L N 0.273 121.511 121.223 0.024 0.000 3.903 25 L HA 0.690 5.030 4.340 -0.000 0.000 0.233 25 L C -0.811 176.113 176.870 0.090 0.000 1.018 25 L CA -0.130 54.741 54.840 0.052 0.000 1.388 25 L CB 1.130 43.219 42.059 0.050 0.000 1.891 25 L HN 0.397 nan 8.230 nan 0.000 0.720 26 E N 1.165 121.421 120.200 0.092 0.000 2.609 26 E HA 0.255 4.604 4.350 -0.000 0.000 0.208 26 E C -0.626 176.033 176.600 0.098 0.000 1.013 26 E CA -0.346 56.130 56.400 0.127 0.000 1.093 26 E CB 0.651 30.460 29.700 0.182 0.000 1.129 26 E HN 0.544 nan 8.360 nan 0.000 0.450 27 K N 0.664 121.114 120.400 0.083 0.000 2.405 27 K HA 0.072 4.392 4.320 -0.000 0.000 0.276 27 K C -0.005 176.651 176.600 0.093 0.000 1.099 27 K CA 0.327 56.656 56.287 0.071 0.000 1.120 27 K CB 0.385 32.924 32.500 0.065 0.000 0.877 27 K HN -0.042 nan 8.250 nan 0.000 0.472 28 V N 1.367 121.327 119.914 0.077 0.000 3.590 28 V HA 0.010 4.130 4.120 -0.000 0.000 0.389 28 V C -0.189 175.925 176.094 0.034 0.000 1.545 28 V CA -0.623 61.734 62.300 0.095 0.000 1.448 28 V CB 0.924 32.880 31.823 0.223 0.000 1.105 28 V HN 0.778 nan 8.190 nan 0.000 0.537 29 T N 0.649 115.204 114.554 0.002 0.000 2.908 29 T HA 0.811 5.161 4.350 -0.000 0.000 0.290 29 T C -0.076 174.574 174.700 -0.083 0.000 1.034 29 T CA -0.166 61.909 62.100 -0.042 0.000 1.010 29 T CB 1.785 70.620 68.868 -0.055 0.000 1.068 29 T HN 0.121 nan 8.240 nan 0.000 0.481 30 L N 3.432 124.569 121.223 -0.143 0.000 2.644 30 L HA 0.955 5.294 4.340 -0.000 0.000 0.213 30 L C 0.057 176.641 176.870 -0.477 0.000 1.622 30 L CA -0.909 53.787 54.840 -0.240 0.000 2.969 30 L CB 0.024 42.000 42.059 -0.138 0.000 2.760 30 L HN 0.533 nan 8.230 nan 0.000 0.871 31 V N -1.245 118.371 119.914 -0.496 0.000 3.097 31 V HA 0.480 4.600 4.120 -0.000 0.000 0.263 31 V C -2.100 173.816 176.094 -0.297 0.000 1.857 31 V CA -0.008 61.979 62.300 -0.523 0.000 0.960 31 V CB 1.976 33.391 31.823 -0.681 0.000 1.360 31 V HN 0.725 nan 8.190 nan 0.000 0.456 32 S N 3.095 118.674 115.700 -0.200 0.000 2.482 32 S HA 0.747 5.217 4.470 -0.000 0.000 0.295 32 S C -0.889 173.675 174.600 -0.060 0.000 1.038 32 S CA 0.254 58.400 58.200 -0.090 0.000 0.968 32 S CB 0.512 63.680 63.200 -0.054 0.000 1.182 32 S HN 2.420 nan 8.310 nan 0.000 0.441 33 A N 3.736 126.546 122.820 -0.016 0.000 2.258 33 A HA 0.934 5.253 4.320 -0.000 0.000 0.316 33 A C 0.498 178.080 177.584 -0.004 0.000 1.279 33 A CA 0.020 52.051 52.037 -0.011 0.000 0.876 33 A CB 0.657 19.672 19.000 0.025 0.000 1.170 33 A HN 1.580 nan 8.150 nan 0.000 0.520 34 A N 3.342 126.147 122.820 -0.025 0.000 2.637 34 A HA 0.975 5.294 4.320 -0.000 0.000 0.258 34 A C -2.511 175.065 177.584 -0.013 0.000 1.250 34 A CA -1.477 50.550 52.037 -0.016 0.000 0.931 34 A CB 0.004 18.989 19.000 -0.024 0.000 1.488 34 A HN 0.635 nan 8.150 nan 0.000 0.464 35 P HA 0.275 nan 4.420 nan 0.000 0.276 35 P C -0.735 176.562 177.300 -0.003 0.000 1.253 35 P CA 0.214 63.312 63.100 -0.003 0.000 0.766 35 P CB 0.798 32.500 31.700 0.004 0.000 0.845 36 E N 0.056 120.254 120.200 -0.003 0.000 2.596 36 E HA -0.209 4.141 4.350 -0.000 0.000 0.272 36 E C -0.156 176.440 176.600 -0.005 0.000 1.039 36 E CA 0.907 57.314 56.400 0.012 0.000 0.804 36 E CB -0.987 28.732 29.700 0.033 0.000 1.373 36 E HN 0.678 nan 8.360 nan 0.000 0.404 37 K N 0.108 120.471 120.400 -0.061 0.000 2.622 37 K HA 0.558 4.877 4.320 -0.000 0.000 0.273 37 K C -1.948 174.555 176.600 -0.160 0.000 0.957 37 K CA -0.607 55.572 56.287 -0.180 0.000 0.861 37 K CB 1.241 33.611 32.500 -0.216 0.000 1.405 37 K HN 0.069 nan 8.250 nan 0.000 0.406 38 L N 5.324 126.426 121.223 -0.202 0.000 2.346 38 L HA 0.430 4.770 4.340 -0.000 0.000 0.260 38 L C -1.564 175.229 176.870 -0.128 0.000 1.382 38 L CA -0.462 54.300 54.840 -0.131 0.000 0.807 38 L CB 0.418 42.425 42.059 -0.087 0.000 0.957 38 L HN 0.661 nan 8.230 nan 0.000 0.524 39 I N 1.252 121.746 120.570 -0.127 0.000 2.588 39 I HA 0.287 4.456 4.170 -0.000 0.000 0.283 39 I C 0.195 176.235 176.117 -0.129 0.000 1.119 39 I CA -0.065 61.166 61.300 -0.115 0.000 1.419 39 I CB 0.633 38.574 38.000 -0.099 0.000 1.394 39 I HN 0.468 nan 8.210 nan 0.000 0.562 40 C N 4.196 123.428 119.300 -0.114 0.000 3.308 40 C HA 0.735 5.195 4.460 -0.000 0.000 0.360 40 C C -0.149 174.783 174.990 -0.096 0.000 1.695 40 C CA -0.434 58.506 59.018 -0.130 0.000 1.366 40 C CB 2.194 29.863 27.740 -0.118 0.000 2.121 40 C HN 0.856 nan 8.230 nan 0.000 0.442 44 V N 2.549 122.524 119.914 0.102 0.000 2.508 44 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 44 V C 0.116 176.326 176.094 0.194 0.000 1.041 44 V CA -0.105 62.301 62.300 0.177 0.000 1.016 44 V CB 0.521 32.404 31.823 0.099 0.000 0.984 44 V HN 0.673 nan 8.190 nan 0.000 0.478 45 E N 2.267 122.647 120.200 0.300 0.000 2.320 45 E HA 0.340 4.690 4.350 -0.000 0.000 0.264 45 E C 0.743 177.319 176.600 -0.039 0.000 0.923 45 E CA -0.714 55.714 56.400 0.047 0.000 0.796 45 E CB 1.708 31.365 29.700 -0.072 0.000 1.262 45 E HN 0.771 nan 8.360 nan 0.000 0.428 46 E N 1.343 121.510 120.200 -0.055 0.000 2.132 46 E HA -0.443 3.907 4.350 -0.000 0.000 0.218 46 E C 1.784 178.330 176.600 -0.090 0.000 1.058 46 E CA 2.015 58.380 56.400 -0.059 0.000 0.882 46 E CB -0.431 29.237 29.700 -0.053 0.000 0.774 46 E HN 0.621 nan 8.360 nan 0.000 0.467 47 Q N 1.335 121.027 119.800 -0.179 0.000 2.135 47 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 47 Q C 1.755 177.709 176.000 -0.077 0.000 0.981 47 Q CA 2.189 57.893 55.803 -0.165 0.000 0.856 47 Q CB -0.632 27.974 28.738 -0.219 0.000 0.902 47 Q HN 0.654 nan 8.270 nan 0.000 0.425 48 H N 1.302 120.390 119.070 0.030 0.000 2.462 48 H HA 0.012 4.568 4.556 -0.000 0.000 0.292 48 H C 1.086 176.444 175.328 0.049 0.000 1.049 48 H CA 0.886 56.964 56.048 0.051 0.000 1.334 48 H CB 0.211 30.001 29.762 0.046 0.000 1.404 48 H HN 0.511 nan 8.280 nan 0.000 0.544 49 T N 0.003 114.629 114.554 0.120 0.000 2.824 49 T HA 0.136 4.486 4.350 -0.000 0.000 0.277 49 T C 0.514 175.150 174.700 -0.106 0.000 0.975 49 T CA -1.009 61.110 62.100 0.032 0.000 0.966 49 T CB 1.561 70.440 68.868 0.019 0.000 1.054 49 T HN 0.302 nan 8.240 nan 0.000 0.533 50 N N -0.386 118.213 118.700 -0.169 0.000 2.741 50 N HA 0.268 5.008 4.740 -0.000 0.000 0.310 50 N C 0.570 175.979 175.510 -0.167 0.000 1.295 50 N CA -0.939 51.920 53.050 -0.319 0.000 0.893 50 N CB 0.552 38.785 38.487 -0.424 0.000 1.247 50 N HN 0.507 nan 8.380 nan 0.000 0.596 51 K N -0.246 120.061 120.400 -0.154 0.000 2.317 51 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 51 K C 0.587 177.147 176.600 -0.066 0.000 1.039 51 K CA 1.772 58.005 56.287 -0.089 0.000 0.935 51 K CB -0.863 31.596 32.500 -0.068 0.000 0.733 51 K HN 0.579 nan 8.250 nan 0.000 0.487 52 L N -1.786 119.397 121.223 -0.066 0.000 3.186 52 L HA 0.379 4.719 4.340 -0.000 0.000 0.292 52 L C 0.810 177.662 176.870 -0.030 0.000 1.303 52 L CA -0.064 54.751 54.840 -0.041 0.000 0.940 52 L CB 0.818 42.857 42.059 -0.033 0.000 1.358 52 L HN 0.411 nan 8.230 nan 0.000 0.581 53 G N 0.305 109.087 108.800 -0.030 0.000 2.225 53 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 53 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 53 G C 0.324 175.225 174.900 0.002 0.000 0.988 53 G CA 0.351 45.444 45.100 -0.012 0.000 0.625 53 G HN 0.442 nan 8.290 nan 0.000 0.527 54 T N -0.244 114.310 114.554 -0.001 0.000 2.879 54 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 54 T C -0.037 174.682 174.700 0.030 0.000 0.993 54 T CA -0.565 61.546 62.100 0.018 0.000 0.975 54 T CB 2.135 71.007 68.868 0.008 0.000 0.981 54 T HN 1.351 nan 8.240 nan 0.000 0.439 55 L N 2.143 123.405 121.223 0.065 0.000 2.455 55 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 55 L C 0.446 177.417 176.870 0.168 0.000 1.174 55 L CA -0.375 54.533 54.840 0.113 0.000 0.869 55 L CB -1.523 40.613 42.059 0.128 0.000 1.130 55 L HN 0.979 nan 8.230 nan 0.000 0.474 56 H N 0.466 119.539 119.070 0.004 0.000 2.580 56 H HA 0.720 5.276 4.556 -0.000 0.000 0.324 56 H C 0.766 176.090 175.328 -0.007 0.000 1.436 56 H CA -0.798 55.218 56.048 -0.053 0.000 1.464 56 H CB 1.140 30.852 29.762 -0.083 0.000 1.752 56 H HN 0.667 nan 8.280 nan 0.000 0.726 57 G N -1.171 107.565 108.800 -0.106 0.000 3.088 57 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 57 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 57 G C 1.434 176.280 174.900 -0.090 0.000 1.159 57 G CA 0.155 45.286 45.100 0.051 0.000 0.760 57 G HN 0.813 nan 8.290 nan 0.000 0.550 58 G N 1.497 109.957 108.800 -0.568 0.000 2.732 58 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.222 58 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.222 58 G C 1.614 176.375 174.900 -0.231 0.000 1.203 58 G CA 1.109 45.844 45.100 -0.609 0.000 0.780 58 G HN 0.318 nan 8.290 nan 0.000 0.621 59 L N 0.391 121.529 121.223 -0.141 0.000 2.005 59 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 59 L C 3.077 179.953 176.870 0.010 0.000 1.072 59 L CA 2.555 57.403 54.840 0.013 0.000 0.744 59 L CB -1.440 40.679 42.059 0.099 0.000 0.895 59 L HN 0.278 nan 8.230 nan 0.000 0.433 60 T N 0.686 115.269 114.554 0.049 0.000 2.620 60 T HA -0.279 4.070 4.350 -0.000 0.000 0.267 60 T C 1.857 176.578 174.700 0.034 0.000 1.044 60 T CA 1.913 64.058 62.100 0.076 0.000 1.161 60 T CB -0.386 68.616 68.868 0.225 0.000 0.862 60 T HN 0.547 nan 8.240 nan 0.000 0.438 61 A N 1.010 123.852 122.820 0.037 0.000 1.836 61 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 61 A C 2.479 180.050 177.584 -0.022 0.000 1.214 61 A CA 3.215 55.246 52.037 -0.010 0.000 0.636 61 A CB -1.749 17.242 19.000 -0.016 0.000 0.847 61 A HN 0.538 nan 8.150 nan 0.000 0.451 62 T N -0.766 113.775 114.554 -0.023 0.000 2.774 62 T HA -0.241 4.108 4.350 -0.000 0.000 0.264 62 T C 1.629 176.331 174.700 0.004 0.000 1.037 62 T CA 2.175 64.269 62.100 -0.009 0.000 1.152 62 T CB -0.612 68.252 68.868 -0.006 0.000 0.842 62 T HN 0.329 nan 8.240 nan 0.000 0.483 63 L N -0.224 120.999 121.223 -0.000 0.000 2.240 63 L HA 0.073 4.412 4.340 -0.000 0.000 0.211 63 L C 2.692 179.567 176.870 0.008 0.000 1.106 63 L CA 0.476 55.316 54.840 -0.002 0.000 0.793 63 L CB -0.099 41.953 42.059 -0.012 0.000 0.927 63 L HN 0.216 nan 8.230 nan 0.000 0.446 64 V N -0.858 119.063 119.914 0.012 0.000 2.500 64 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 64 V C 2.098 178.248 176.094 0.093 0.000 1.039 64 V CA 1.389 63.708 62.300 0.031 0.000 1.053 64 V CB -0.212 31.609 31.823 -0.004 0.000 0.695 64 V HN 0.433 nan 8.190 nan 0.000 0.463 65 D N 0.550 120.993 120.400 0.072 0.000 2.157 65 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 65 D C 1.505 177.892 176.300 0.144 0.000 0.995 65 D CA 1.683 55.777 54.000 0.157 0.000 0.860 65 D CB -0.280 40.554 40.800 0.056 0.000 1.016 65 D HN 0.361 nan 8.370 nan 0.000 0.452 66 S N -1.260 114.482 115.700 0.070 0.000 2.579 66 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 66 S C 0.834 175.451 174.600 0.027 0.000 1.345 66 S CA 0.060 58.286 58.200 0.042 0.000 1.031 66 S CB -0.049 63.168 63.200 0.028 0.000 0.892 66 S HN 0.312 nan 8.310 nan 0.000 0.529 67 I N 1.775 122.350 120.570 0.009 0.000 5.679 67 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 67 I C 0.548 176.665 176.117 -0.001 0.000 1.816 67 I CA 0.695 61.991 61.300 -0.006 0.000 2.037 67 I CB -1.810 36.180 38.000 -0.016 0.000 3.376 67 I HN 0.618 nan 8.210 nan 0.000 0.169 68 S N -1.490 114.206 115.700 -0.007 0.000 5.768 68 S HA 0.028 4.498 4.470 -0.000 0.000 0.129 68 S C 0.615 175.180 174.600 -0.059 0.000 1.124 68 S CA 0.743 58.931 58.200 -0.020 0.000 1.411 68 S CB 0.281 63.496 63.200 0.027 0.000 1.995 68 S HN 0.408 nan 8.310 nan 0.000 0.565 81 G N 0.038 108.784 108.800 -0.089 0.000 3.262 81 G HA2 0.761 4.721 3.960 -0.000 0.000 0.229 81 G HA3 0.761 4.721 3.960 -0.000 0.000 0.229 81 G C -0.852 174.022 174.900 -0.044 0.000 1.280 81 G CA -0.502 44.543 45.100 -0.092 0.000 0.951 81 G HN 0.658 nan 8.290 nan 0.000 0.589 82 V N -1.194 118.712 119.914 -0.013 0.000 2.532 82 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 82 V C 0.463 176.600 176.094 0.072 0.000 1.041 82 V CA -0.910 61.412 62.300 0.037 0.000 0.926 82 V CB 0.996 32.854 31.823 0.058 0.000 0.992 82 V HN 0.613 nan 8.190 nan 0.000 0.457 83 S N 2.335 118.101 115.700 0.111 0.000 2.560 83 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 83 S C 0.723 175.395 174.600 0.119 0.000 1.350 83 S CA -0.050 58.267 58.200 0.195 0.000 1.024 83 S CB 1.403 64.730 63.200 0.211 0.000 0.864 83 S HN 0.726 nan 8.310 nan 0.000 0.536 84 V N 0.918 120.912 119.914 0.134 0.000 3.442 84 V HA 0.276 4.395 4.120 -0.000 0.000 0.205 84 V C 0.015 176.139 176.094 0.051 0.000 1.320 84 V CA 0.352 62.695 62.300 0.071 0.000 1.306 84 V CB 0.357 32.210 31.823 0.049 0.000 1.267 84 V HN 0.781 nan 8.190 nan 0.000 0.538 88 I N 0.348 120.819 120.570 -0.165 0.000 2.656 88 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 88 I C -0.677 175.180 176.117 -0.434 0.000 1.144 88 I CA -0.200 60.886 61.300 -0.358 0.000 1.038 88 I CB 2.281 39.972 38.000 -0.516 0.000 1.244 88 I HN 0.522 nan 8.210 nan 0.000 0.420 89 T N 4.252 118.538 114.554 -0.447 0.000 2.841 89 T HA 0.661 5.010 4.350 -0.000 0.000 0.285 89 T C -0.878 173.603 174.700 -0.366 0.000 0.991 89 T CA -0.551 61.379 62.100 -0.285 0.000 0.966 89 T CB 0.740 69.544 68.868 -0.106 0.000 0.962 89 T HN 0.238 nan 8.240 nan 0.000 0.438 93 P HA 0.537 nan 4.420 nan 0.000 0.274 93 P C -1.244 176.082 177.300 0.043 0.000 1.231 93 P CA -0.503 62.623 63.100 0.043 0.000 0.790 93 P CB 0.894 32.609 31.700 0.025 0.000 0.951 94 A N 2.208 125.055 122.820 0.046 0.000 2.319 94 A HA 0.428 4.748 4.320 -0.000 0.000 0.310 94 A C 0.016 177.622 177.584 0.036 0.000 1.152 94 A CA -0.754 51.307 52.037 0.040 0.000 0.783 94 A CB 0.780 19.805 19.000 0.043 0.000 1.184 94 A HN 0.427 nan 8.150 nan 0.000 0.474 95 K N 1.609 122.026 120.400 0.029 0.000 2.168 95 K HA 0.242 4.561 4.320 -0.000 0.000 0.258 95 K C 0.327 176.947 176.600 0.033 0.000 1.010 95 K CA -0.594 55.709 56.287 0.026 0.000 0.929 95 K CB 0.888 33.399 32.500 0.019 0.000 0.998 95 K HN 0.697 nan 8.250 nan 0.000 0.479 96 I N 1.994 122.582 120.570 0.030 0.000 2.662 96 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 96 I C 0.767 176.905 176.117 0.034 0.000 1.161 96 I CA 1.509 62.831 61.300 0.038 0.000 1.415 96 I CB -0.582 37.432 38.000 0.023 0.000 1.385 96 I HN 0.952 nan 8.210 nan 0.000 0.552 97 G N 6.811 115.636 108.800 0.042 0.000 2.307 97 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.210 97 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.210 97 G C 0.102 175.020 174.900 0.030 0.000 1.005 97 G CA -0.202 44.917 45.100 0.032 0.000 0.634 97 G HN 0.653 nan 8.290 nan 0.000 0.496 98 E N 1.442 121.660 120.200 0.030 0.000 2.384 98 E HA 0.353 4.702 4.350 -0.000 0.000 0.266 98 E C 0.093 176.708 176.600 0.024 0.000 1.012 98 E CA 0.189 56.604 56.400 0.025 0.000 0.901 98 E CB 1.498 31.213 29.700 0.025 0.000 0.967 98 E HN 0.667 nan 8.360 nan 0.000 0.435 99 E N 3.291 123.502 120.200 0.018 0.000 2.171 99 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 99 E C -0.614 175.989 176.600 0.005 0.000 0.916 99 E CA -0.647 55.760 56.400 0.012 0.000 0.774 99 E CB 1.009 30.715 29.700 0.010 0.000 1.128 99 E HN 0.516 nan 8.360 nan 0.000 0.403 100 I N 3.065 123.633 120.570 -0.002 0.000 2.693 100 I HA 0.651 4.821 4.170 -0.000 0.000 0.303 100 I C -1.025 175.082 176.117 -0.016 0.000 1.025 100 I CA -0.881 60.416 61.300 -0.006 0.000 1.086 100 I CB 1.814 39.809 38.000 -0.007 0.000 1.268 100 I HN 0.480 nan 8.210 nan 0.000 0.440 101 V N 5.956 125.861 119.914 -0.014 0.000 2.815 101 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 101 V C -0.774 175.309 176.094 -0.020 0.000 1.064 101 V CA -0.681 61.605 62.300 -0.024 0.000 0.952 101 V CB 1.910 33.720 31.823 -0.021 0.000 1.020 101 V HN 0.838 nan 8.190 nan 0.000 0.439 102 I N 3.262 123.813 120.570 -0.031 0.000 2.503 102 I HA 0.564 4.734 4.170 -0.000 0.000 0.282 102 I C -0.773 175.324 176.117 -0.034 0.000 1.059 102 I CA 0.018 61.302 61.300 -0.026 0.000 1.081 102 I CB 1.557 39.540 38.000 -0.028 0.000 1.210 102 I HN 0.783 nan 8.210 nan 0.000 0.450 103 T N 6.818 121.367 114.554 -0.009 0.000 2.767 103 T HA 0.723 5.072 4.350 -0.000 0.000 0.284 103 T C 0.056 174.763 174.700 0.011 0.000 0.973 103 T CA -0.390 61.687 62.100 -0.038 0.000 0.996 103 T CB 1.360 70.230 68.868 0.003 0.000 0.927 103 T HN 0.712 nan 8.240 nan 0.000 0.456 104 A N 3.324 126.095 122.820 -0.083 0.000 2.355 104 A HA 0.779 5.098 4.320 -0.000 0.000 0.324 104 A C -1.114 176.394 177.584 -0.126 0.000 1.117 104 A CA -0.803 51.236 52.037 0.004 0.000 0.785 104 A CB 0.688 19.681 19.000 -0.012 0.000 1.254 104 A HN 0.956 nan 8.150 nan 0.000 0.453 105 H N 1.656 120.725 119.070 -0.002 0.000 3.240 105 H HA 0.301 4.856 4.556 -0.000 0.000 0.326 105 H C -0.680 174.653 175.328 0.009 0.000 1.015 105 H CA -0.715 55.335 56.048 0.003 0.000 1.504 105 H CB 0.715 30.479 29.762 0.005 0.000 1.754 105 H HN 0.487 nan 8.280 nan 0.000 0.505 106 I N 4.209 124.845 120.570 0.110 0.000 2.662 106 I HA -0.093 4.077 4.170 -0.000 0.000 0.285 106 I C 1.197 177.372 176.117 0.096 0.000 1.161 106 I CA 0.468 61.814 61.300 0.078 0.000 1.415 106 I CB 0.046 38.072 38.000 0.043 0.000 1.385 106 I HN 0.759 nan 8.210 nan 0.000 0.552 107 L N 4.848 126.133 121.223 0.103 0.000 2.168 107 L HA 0.036 4.376 4.340 -0.000 0.000 0.203 107 L C 0.806 177.733 176.870 0.096 0.000 1.078 107 L CA 0.892 55.786 54.840 0.089 0.000 0.780 107 L CB -0.219 41.896 42.059 0.093 0.000 0.939 107 L HN 0.528 nan 8.230 nan 0.000 0.451 108 K N -0.453 120.041 120.400 0.157 0.000 2.501 108 K HA 0.271 4.591 4.320 -0.000 0.000 0.252 108 K C -0.553 176.138 176.600 0.152 0.000 0.934 108 K CA -0.212 56.185 56.287 0.183 0.000 0.797 108 K CB 1.663 34.355 32.500 0.321 0.000 1.270 108 K HN -0.084 nan 8.250 nan 0.000 0.431 109 Q N 1.972 121.828 119.800 0.094 0.000 2.171 109 Q HA 0.235 4.574 4.340 -0.000 0.000 0.218 109 Q C 0.474 176.495 176.000 0.035 0.000 0.822 109 Q CA -0.170 55.660 55.803 0.045 0.000 0.987 109 Q CB 1.195 29.944 28.738 0.019 0.000 1.144 109 Q HN 0.959 nan 8.270 nan 0.000 0.494 110 G N 2.538 111.379 108.800 0.068 0.000 4.025 110 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.340 110 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.340 110 G C 0.615 175.530 174.900 0.025 0.000 1.131 110 G CA 0.606 45.743 45.100 0.062 0.000 0.941 110 G HN 0.384 nan 8.290 nan 0.000 0.516 111 K N -0.790 119.630 120.400 0.032 0.000 2.148 111 K HA 0.062 4.381 4.320 -0.000 0.000 0.204 111 K C 1.981 178.583 176.600 0.003 0.000 1.050 111 K CA 1.991 58.288 56.287 0.016 0.000 0.942 111 K CB -0.159 32.357 32.500 0.028 0.000 0.724 111 K HN 0.497 nan 8.250 nan 0.000 0.446 112 T N -1.425 113.142 114.554 0.022 0.000 3.029 112 T HA 0.350 4.700 4.350 -0.000 0.000 0.256 112 T C -0.682 174.049 174.700 0.052 0.000 0.914 112 T CA -0.410 61.718 62.100 0.045 0.000 0.880 112 T CB 0.260 69.201 68.868 0.121 0.000 1.246 112 T HN 0.061 nan 8.240 nan 0.000 0.523 113 L N 1.546 122.770 121.223 0.002 0.000 2.434 113 L HA 0.873 5.212 4.340 -0.000 0.000 0.260 113 L C -1.098 175.644 176.870 -0.213 0.000 0.983 113 L CA -1.217 53.547 54.840 -0.128 0.000 0.820 113 L CB 2.260 44.228 42.059 -0.152 0.000 1.361 113 L HN 0.151 nan 8.230 nan 0.000 0.410 114 A N 1.992 124.570 122.820 -0.402 0.000 2.475 114 A HA 0.927 5.247 4.320 -0.000 0.000 0.301 114 A C -1.627 175.615 177.584 -0.571 0.000 1.059 114 A CA -0.349 51.472 52.037 -0.359 0.000 0.710 114 A CB 1.344 20.248 19.000 -0.160 0.000 1.288 114 A HN 0.468 nan 8.150 nan 0.000 0.408 115 F N 0.382 120.320 119.950 -0.021 0.000 2.556 115 F HA 0.797 5.324 4.527 -0.000 0.000 0.314 115 F C 0.384 176.178 175.800 -0.010 0.000 1.106 115 F CA -0.317 57.676 58.000 -0.012 0.000 0.911 115 F CB 2.634 41.636 39.000 0.003 0.000 1.190 115 F HN 0.875 nan 8.300 nan 0.000 0.448 116 A N 1.444 124.343 122.820 0.132 0.000 2.589 116 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 116 A C -1.344 176.299 177.584 0.098 0.000 1.062 116 A CA -0.705 51.383 52.037 0.084 0.000 0.686 116 A CB 1.858 20.870 19.000 0.020 0.000 1.282 116 A HN 0.739 nan 8.150 nan 0.000 0.404 117 S N 1.310 117.068 115.700 0.096 0.000 2.736 117 S HA 0.625 5.095 4.470 -0.000 0.000 0.285 117 S C -1.190 173.477 174.600 0.112 0.000 1.163 117 S CA -0.394 57.849 58.200 0.072 0.000 1.025 117 S CB 0.884 64.090 63.200 0.009 0.000 1.030 117 S HN 1.213 nan 8.310 nan 0.000 0.486 118 V N 3.919 123.881 119.914 0.080 0.000 2.547 118 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 118 V C -0.542 175.581 176.094 0.049 0.000 1.040 118 V CA -0.666 61.685 62.300 0.086 0.000 0.913 118 V CB 2.009 33.864 31.823 0.054 0.000 0.992 118 V HN 0.908 nan 8.190 nan 0.000 0.449 119 D N 2.567 123.008 120.400 0.069 0.000 2.502 119 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 119 D C -0.948 175.368 176.300 0.027 0.000 1.092 119 D CA -0.216 53.808 54.000 0.040 0.000 0.839 119 D CB 1.709 42.552 40.800 0.072 0.000 1.264 119 D HN 0.432 nan 8.370 nan 0.000 0.511 120 L N 4.322 125.550 121.223 0.008 0.000 2.301 120 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 120 L C -0.351 176.526 176.870 0.012 0.000 1.022 120 L CA -0.287 54.557 54.840 0.007 0.000 0.854 120 L CB 0.637 42.697 42.059 0.002 0.000 1.226 120 L HN 0.504 nan 8.230 nan 0.000 0.429 121 T N 0.640 115.202 114.554 0.013 0.000 2.923 121 T HA 0.286 4.636 4.350 -0.000 0.000 0.281 121 T C -0.166 174.541 174.700 0.012 0.000 0.995 121 T CA -0.818 61.290 62.100 0.014 0.000 0.985 121 T CB 1.613 70.490 68.868 0.014 0.000 1.114 121 T HN 0.619 nan 8.240 nan 0.000 0.548 122 N N -0.330 118.378 118.700 0.014 0.000 2.419 122 N HA 0.239 4.979 4.740 -0.000 0.000 0.277 122 N C 1.036 176.552 175.510 0.010 0.000 1.006 122 N CA -0.740 52.318 53.050 0.013 0.000 0.923 122 N CB 1.093 39.590 38.487 0.016 0.000 1.140 122 N HN 0.673 nan 8.380 nan 0.000 0.488 123 K N 1.579 121.983 120.400 0.007 0.000 2.002 123 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 123 K C 1.810 178.414 176.600 0.007 0.000 1.048 123 K CA 1.794 58.084 56.287 0.005 0.000 0.930 123 K CB -0.238 32.263 32.500 0.002 0.000 0.714 123 K HN 0.697 nan 8.250 nan 0.000 0.438 124 T N -0.536 114.023 114.554 0.008 0.000 2.614 124 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 124 T C 1.841 176.546 174.700 0.009 0.000 1.055 124 T CA 2.387 64.492 62.100 0.009 0.000 1.162 124 T CB -0.572 68.302 68.868 0.010 0.000 0.863 124 T HN 0.258 nan 8.240 nan 0.000 0.414 125 T N 0.024 114.585 114.554 0.010 0.000 2.803 125 T HA 0.108 4.457 4.350 -0.000 0.000 0.269 125 T C 1.746 176.452 174.700 0.010 0.000 1.052 125 T CA 1.772 63.878 62.100 0.011 0.000 1.136 125 T CB -1.116 67.760 68.868 0.013 0.000 0.864 125 T HN 0.853 nan 8.240 nan 0.000 0.467 126 G N 0.768 109.574 108.800 0.010 0.000 2.353 126 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.258 126 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.258 126 G C 0.264 175.171 174.900 0.012 0.000 1.013 126 G CA 0.461 45.567 45.100 0.010 0.000 0.622 126 G HN 0.426 nan 8.290 nan 0.000 0.535 127 K N 0.492 120.899 120.400 0.013 0.000 2.368 127 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 127 K C 0.471 177.081 176.600 0.017 0.000 1.035 127 K CA -0.978 55.318 56.287 0.015 0.000 0.973 127 K CB 0.872 33.382 32.500 0.016 0.000 0.957 127 K HN 0.370 nan 8.250 nan 0.000 0.474 128 L N 5.087 126.319 121.223 0.016 0.000 2.462 128 L HA -0.021 4.319 4.340 -0.000 0.000 0.272 128 L C 0.701 177.586 176.870 0.026 0.000 1.166 128 L CA 0.366 55.216 54.840 0.017 0.000 0.880 128 L CB 0.225 42.290 42.059 0.010 0.000 1.142 128 L HN 0.562 nan 8.230 nan 0.000 0.473 129 I N 3.981 124.570 120.570 0.032 0.000 2.834 129 I HA 0.392 4.561 4.170 -0.000 0.000 0.239 129 I C 0.902 177.055 176.117 0.061 0.000 1.073 129 I CA 0.960 62.294 61.300 0.056 0.000 1.459 129 I CB -1.496 36.540 38.000 0.060 0.000 1.288 129 I HN 0.682 nan 8.210 nan 0.000 0.455 130 A N 0.166 123.000 122.820 0.023 0.000 2.567 130 A HA 0.765 5.084 4.320 -0.000 0.000 0.289 130 A C -1.305 176.231 177.584 -0.080 0.000 1.177 130 A CA -0.218 51.788 52.037 -0.051 0.000 0.694 130 A CB 2.188 21.124 19.000 -0.106 0.000 1.292 130 A HN 0.300 nan 8.150 nan 0.000 0.425 131 Q N -0.622 119.089 119.800 -0.147 0.000 2.443 131 Q HA 0.540 4.880 4.340 -0.000 0.000 0.258 131 Q C -0.910 175.006 176.000 -0.140 0.000 0.967 131 Q CA 0.358 56.101 55.803 -0.099 0.000 0.951 131 Q CB 1.368 30.067 28.738 -0.065 0.000 1.459 131 Q HN 2.050 nan 8.270 nan 0.000 0.415 132 G N 2.507 111.247 108.800 -0.100 0.000 2.742 132 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 132 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 132 G C -1.776 173.110 174.900 -0.022 0.000 1.436 132 G CA -0.744 44.295 45.100 -0.100 0.000 0.928 132 G HN 0.546 nan 8.290 nan 0.000 0.520 133 R N -0.423 120.082 120.500 0.008 0.000 2.854 133 R HA 0.744 5.083 4.340 -0.000 0.000 0.271 133 R C -1.264 175.117 176.300 0.135 0.000 0.996 133 R CA -0.912 55.230 56.100 0.070 0.000 0.961 133 R CB 2.171 32.507 30.300 0.060 0.000 1.182 133 R HN 0.791 nan 8.270 nan 0.000 0.479 134 H N 0.118 119.212 119.070 0.040 0.000 3.123 134 H HA 0.304 4.859 4.556 -0.000 0.000 0.346 134 H C -1.708 173.632 175.328 0.019 0.000 1.138 134 H CA -0.639 55.422 56.048 0.022 0.000 1.273 134 H CB 2.191 31.954 29.762 0.001 0.000 1.926 134 H HN 0.524 nan 8.280 nan 0.000 0.524 135 T N 4.696 119.454 114.554 0.340 0.000 2.863 135 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 135 T C -0.833 173.836 174.700 -0.052 0.000 1.009 135 T CA -0.934 61.165 62.100 -0.001 0.000 0.989 135 T CB 1.766 70.670 68.868 0.060 0.000 1.004 135 T HN 0.444 nan 8.240 nan 0.000 0.455 136 K N 0.835 121.095 120.400 -0.233 0.000 2.480 136 K HA 0.451 4.771 4.320 -0.000 0.000 0.258 136 K C -1.311 175.233 176.600 -0.093 0.000 0.990 136 K CA -1.075 55.138 56.287 -0.124 0.000 0.857 136 K CB 1.954 34.327 32.500 -0.212 0.000 1.384 136 K HN 0.601 nan 8.250 nan 0.000 0.446 137 H N 1.831 120.832 119.070 -0.114 0.000 2.519 137 H HA 0.336 4.892 4.556 -0.000 0.000 0.316 137 H C -1.126 174.155 175.328 -0.077 0.000 1.065 137 H CA -0.515 55.477 56.048 -0.094 0.000 1.264 137 H CB 0.274 30.005 29.762 -0.051 0.000 1.413 137 H HN 0.332 nan 8.280 nan 0.000 0.465 138 L N 5.362 126.265 121.223 -0.533 0.000 2.264 138 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 138 L C 0.999 177.481 176.870 -0.647 0.000 1.044 138 L CA -0.336 54.221 54.840 -0.472 0.000 0.807 138 L CB 0.920 42.833 42.059 -0.243 0.000 1.192 138 L HN 0.974 nan 8.230 nan 0.000 0.425 139 G N 0.000 108.530 108.800 -0.450 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 44.912 45.100 -0.313 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925