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 2xzn_1_J DATA FIRST_RESID 14 DATA SEQUENCE VKKVRVRITL TCKNLKSVEK ATSEIVSRAK KTEQVEVKGP VRMPTKTLVI DATA SEQUENCE TVRKSPCGEG SKTWDRFEMR IYKRIIDLTC NVPDVKTITN FRIDPGVEIE DATA SEQUENCE LTMTA 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.092 176.094 -0.003 0.000 1.182 14 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 14 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 15 K N 3.834 124.232 120.400 -0.003 0.000 2.111 15 K HA 0.314 4.634 4.320 0.000 0.000 0.249 15 K C 0.025 176.623 176.600 -0.003 0.000 1.157 15 K CA -0.243 56.042 56.287 -0.003 0.000 1.048 15 K CB 0.442 32.940 32.500 -0.004 0.000 1.498 15 K HN 0.498 nan 8.250 nan 0.000 0.344 16 K N 1.578 121.976 120.400 -0.003 0.000 2.276 16 K HA 0.221 4.541 4.320 0.000 0.000 0.283 16 K C -0.365 176.234 176.600 -0.002 0.000 1.044 16 K CA -0.387 55.898 56.287 -0.003 0.000 0.944 16 K CB 1.274 33.773 32.500 -0.002 0.000 1.012 16 K HN 0.073 nan 8.250 nan 0.000 0.472 17 V N 3.861 123.773 119.914 -0.003 0.000 2.483 17 V HA 0.259 4.379 4.120 0.000 0.000 0.297 17 V C -0.212 175.881 176.094 -0.002 0.000 1.027 17 V CA -1.077 61.222 62.300 -0.002 0.000 0.855 17 V CB 1.290 33.111 31.823 -0.004 0.000 0.995 17 V HN 0.785 nan 8.190 nan 0.000 0.424 18 R N 4.081 124.581 120.500 -0.000 0.000 2.296 18 R HA 0.553 4.893 4.340 0.000 0.000 0.323 18 R C -1.145 175.156 176.300 0.002 0.000 1.067 18 R CA -0.258 55.843 56.100 0.001 0.000 0.946 18 R CB 0.778 31.080 30.300 0.002 0.000 0.991 18 R HN 0.401 nan 8.270 nan 0.000 0.448 19 V N 4.018 123.933 119.914 0.002 0.000 2.483 19 V HA 0.354 4.474 4.120 0.000 0.000 0.295 19 V C -0.030 176.067 176.094 0.006 0.000 1.035 19 V CA -0.936 61.366 62.300 0.002 0.000 0.896 19 V CB 1.346 33.168 31.823 -0.001 0.000 0.986 19 V HN 0.744 nan 8.190 nan 0.000 0.447 20 R N 4.709 125.213 120.500 0.008 0.000 2.265 20 R HA 0.596 4.936 4.340 0.000 0.000 0.328 20 R C -1.160 175.150 176.300 0.015 0.000 0.969 20 R CA -0.224 55.883 56.100 0.012 0.000 0.832 20 R CB 0.560 30.867 30.300 0.011 0.000 1.139 20 R HN 0.706 nan 8.270 nan 0.000 0.457 21 I N 4.233 124.815 120.570 0.021 0.000 2.339 21 I HA 0.322 4.492 4.170 0.000 0.000 0.290 21 I C -0.278 175.858 176.117 0.031 0.000 0.994 21 I CA -0.561 60.756 61.300 0.028 0.000 1.191 21 I CB 2.070 40.091 38.000 0.036 0.000 1.343 21 I HN 0.569 nan 8.210 nan 0.000 0.458 22 T N 7.493 122.065 114.554 0.031 0.000 2.823 22 T HA 0.696 5.046 4.350 0.000 0.000 0.279 22 T C -0.357 174.366 174.700 0.039 0.000 0.998 22 T CA -0.540 61.580 62.100 0.033 0.000 0.994 22 T CB 1.432 70.315 68.868 0.026 0.000 0.960 22 T HN 0.305 nan 8.240 nan 0.000 0.448 23 L N 2.742 123.992 121.223 0.044 0.000 2.441 23 L HA 0.533 4.873 4.340 0.000 0.000 0.270 23 L C -0.398 176.505 176.870 0.055 0.000 0.973 23 L CA -0.825 54.045 54.840 0.050 0.000 0.842 23 L CB 2.156 44.246 42.059 0.053 0.000 1.239 23 L HN 0.577 nan 8.230 nan 0.000 0.406 24 T N 1.275 115.861 114.554 0.053 0.000 2.841 24 T HA 0.559 4.909 4.350 0.000 0.000 0.283 24 T C -1.029 173.714 174.700 0.071 0.000 1.000 24 T CA -0.444 61.692 62.100 0.060 0.000 0.977 24 T CB 2.019 70.911 68.868 0.039 0.000 0.979 24 T HN 0.659 nan 8.240 nan 0.000 0.446 25 C N 3.314 122.680 119.300 0.109 0.000 2.985 25 C HA 0.539 4.999 4.460 0.000 0.000 0.314 25 C C 1.393 176.485 174.990 0.169 0.000 1.215 25 C CA -0.750 58.340 59.018 0.119 0.000 1.414 25 C CB 1.684 29.488 27.740 0.106 0.000 1.842 25 C HN 0.989 nan 8.230 nan 0.000 0.477 26 K N 2.450 122.921 120.400 0.118 0.000 2.211 26 K HA -0.050 4.270 4.320 0.000 0.000 0.203 26 K C 0.400 177.124 176.600 0.208 0.000 1.050 26 K CA 1.372 57.727 56.287 0.114 0.000 0.945 26 K CB -0.048 32.490 32.500 0.063 0.000 0.732 26 K HN 0.872 nan 8.250 nan 0.000 0.451 27 N N -0.231 118.598 118.700 0.215 0.000 2.242 27 N HA -0.006 4.734 4.740 0.000 0.000 0.292 27 N C 0.360 175.857 175.510 -0.023 0.000 1.125 27 N CA -0.490 52.673 53.050 0.189 0.000 0.783 27 N CB 1.224 39.755 38.487 0.074 0.000 1.558 27 N HN -0.102 nan 8.380 nan 0.000 0.472 28 L N 2.510 123.512 121.223 -0.368 0.000 2.109 28 L HA 0.075 4.415 4.340 0.000 0.000 0.207 28 L C 2.051 178.748 176.870 -0.289 0.000 1.086 28 L CA 1.665 56.111 54.840 -0.658 0.000 0.760 28 L CB -0.498 41.034 42.059 -0.879 0.000 0.910 28 L HN 0.660 nan 8.230 nan 0.000 0.437 29 K N -0.666 119.630 120.400 -0.173 0.000 2.015 29 K HA -0.227 4.093 4.320 0.000 0.000 0.220 29 K C 2.005 178.545 176.600 -0.101 0.000 1.055 29 K CA 2.267 58.487 56.287 -0.111 0.000 0.951 29 K CB -0.686 31.774 32.500 -0.067 0.000 0.725 29 K HN 0.333 nan 8.250 nan 0.000 0.449 30 S N 0.652 116.305 115.700 -0.079 0.000 2.371 30 S HA -0.093 4.377 4.470 0.000 0.000 0.224 30 S C 2.075 176.633 174.600 -0.069 0.000 1.029 30 S CA 1.017 59.178 58.200 -0.065 0.000 0.978 30 S CB -0.219 62.960 63.200 -0.035 0.000 0.833 30 S HN 0.199 nan 8.310 nan 0.000 0.466 31 V N 2.248 122.123 119.914 -0.064 0.000 2.594 31 V HA -0.112 4.008 4.120 0.000 0.000 0.253 31 V C 2.157 178.211 176.094 -0.066 0.000 1.069 31 V CA 1.604 63.878 62.300 -0.043 0.000 1.082 31 V CB -0.436 31.384 31.823 -0.005 0.000 0.680 31 V HN 0.315 nan 8.190 nan 0.000 0.469 32 E N 0.016 120.154 120.200 -0.102 0.000 2.274 32 E HA -0.146 4.204 4.350 0.000 0.000 0.194 32 E C 2.163 178.706 176.600 -0.095 0.000 0.996 32 E CA 0.845 57.188 56.400 -0.095 0.000 0.840 32 E CB -0.060 29.572 29.700 -0.114 0.000 0.772 32 E HN 0.650 nan 8.360 nan 0.000 0.491 33 K N 0.535 120.867 120.400 -0.114 0.000 2.031 33 K HA 0.003 4.323 4.320 0.000 0.000 0.205 33 K C 2.194 178.662 176.600 -0.220 0.000 1.049 33 K CA 1.048 57.242 56.287 -0.155 0.000 0.939 33 K CB -0.112 32.294 32.500 -0.158 0.000 0.717 33 K HN 0.008 nan 8.250 nan 0.000 0.438 34 A N 1.195 123.904 122.820 -0.186 0.000 1.865 34 A HA -0.201 4.119 4.320 0.000 0.000 0.217 34 A C 2.281 179.822 177.584 -0.071 0.000 1.191 34 A CA 2.294 54.223 52.037 -0.180 0.000 0.623 34 A CB -1.249 17.729 19.000 -0.037 0.000 0.826 34 A HN 0.267 nan 8.150 nan 0.000 0.444 35 T N -0.454 114.083 114.554 -0.029 0.000 2.607 35 T HA -0.197 4.153 4.350 0.000 0.000 0.267 35 T C 2.290 176.991 174.700 0.003 0.000 1.049 35 T CA 2.013 64.118 62.100 0.009 0.000 1.162 35 T CB -0.566 68.301 68.868 -0.001 0.000 0.863 35 T HN 0.535 nan 8.240 nan 0.000 0.424 36 S N 0.354 116.031 115.700 -0.038 0.000 2.365 36 S HA -0.195 4.275 4.470 0.000 0.000 0.225 36 S C 2.120 176.707 174.600 -0.022 0.000 1.039 36 S CA 1.956 60.135 58.200 -0.035 0.000 1.033 36 S CB -0.337 62.827 63.200 -0.060 0.000 0.887 36 S HN 0.580 nan 8.310 nan 0.000 0.447 37 E N -0.238 119.905 120.200 -0.096 0.000 2.158 37 E HA 0.034 4.384 4.350 0.000 0.000 0.191 37 E C 2.006 178.823 176.600 0.361 0.000 0.982 37 E CA 0.655 57.021 56.400 -0.056 0.000 0.823 37 E CB -0.092 29.296 29.700 -0.519 0.000 0.766 37 E HN 0.574 nan 8.360 nan 0.000 0.468 38 I N 0.303 121.113 120.570 0.399 0.000 2.226 38 I HA -0.274 3.896 4.170 0.000 0.000 0.245 38 I C 2.109 178.355 176.117 0.215 0.000 1.100 38 I CA 0.846 62.429 61.300 0.473 0.000 1.374 38 I CB -0.060 38.127 38.000 0.312 0.000 1.057 38 I HN 0.072 nan 8.210 nan 0.000 0.413 39 V N -0.397 119.601 119.914 0.141 0.000 2.323 39 V HA -0.242 3.878 4.120 0.000 0.000 0.244 39 V C 2.542 178.683 176.094 0.078 0.000 1.041 39 V CA 1.919 64.268 62.300 0.082 0.000 1.025 39 V CB -0.694 31.162 31.823 0.054 0.000 0.656 39 V HN 0.471 nan 8.190 nan 0.000 0.451 40 S N 0.038 115.792 115.700 0.090 0.000 2.374 40 S HA -0.316 4.154 4.470 0.000 0.000 0.227 40 S C 2.230 176.882 174.600 0.086 0.000 1.037 40 S CA 2.292 60.537 58.200 0.076 0.000 1.024 40 S CB -0.314 62.929 63.200 0.073 0.000 0.861 40 S HN 0.559 nan 8.310 nan 0.000 0.456 41 R N -0.150 120.429 120.500 0.131 0.000 2.100 41 R HA 0.183 4.523 4.340 0.000 0.000 0.220 41 R C 2.454 178.770 176.300 0.027 0.000 1.091 41 R CA 0.995 57.146 56.100 0.085 0.000 0.986 41 R CB -0.482 29.873 30.300 0.092 0.000 0.888 41 R HN 0.489 nan 8.270 nan 0.000 0.444 42 A N 0.987 123.825 122.820 0.030 0.000 1.929 42 A HA -0.086 4.234 4.320 0.000 0.000 0.216 42 A C 1.811 179.402 177.584 0.011 0.000 1.176 42 A CA 1.040 53.081 52.037 0.008 0.000 0.628 42 A CB -0.145 18.862 19.000 0.012 0.000 0.816 42 A HN 0.234 nan 8.150 nan 0.000 0.444 43 K N 0.159 120.572 120.400 0.021 0.000 2.097 43 K HA -0.108 4.212 4.320 0.000 0.000 0.206 43 K C 1.527 178.134 176.600 0.012 0.000 1.049 43 K CA 1.452 57.749 56.287 0.017 0.000 0.933 43 K CB -0.141 32.371 32.500 0.020 0.000 0.717 43 K HN 0.394 nan 8.250 nan 0.000 0.442 44 K N 0.616 121.025 120.400 0.015 0.000 2.555 44 K HA 0.006 4.326 4.320 0.000 0.000 0.193 44 K C 0.219 176.822 176.600 0.004 0.000 1.032 44 K CA 0.514 56.807 56.287 0.011 0.000 1.004 44 K CB 0.193 32.703 32.500 0.016 0.000 0.804 44 K HN 0.072 nan 8.250 nan 0.000 0.496 45 T N 0.690 115.244 114.554 -0.001 0.000 2.902 45 T HA 0.137 4.487 4.350 0.000 0.000 0.283 45 T C 0.851 175.549 174.700 -0.004 0.000 1.009 45 T CA -0.592 61.504 62.100 -0.006 0.000 1.051 45 T CB 1.938 70.798 68.868 -0.014 0.000 0.999 45 T HN 0.078 nan 8.240 nan 0.000 0.474 46 E N 0.729 120.926 120.200 -0.005 0.000 2.112 46 E HA -0.073 4.277 4.350 0.000 0.000 0.190 46 E C 1.345 177.943 176.600 -0.004 0.000 0.979 46 E CA 0.579 56.977 56.400 -0.003 0.000 0.814 46 E CB 0.189 29.888 29.700 -0.003 0.000 0.762 46 E HN 0.446 nan 8.360 nan 0.000 0.460 47 Q N 0.724 120.520 119.800 -0.006 0.000 2.291 47 Q HA 0.086 4.426 4.340 0.000 0.000 0.211 47 Q C -0.325 175.671 176.000 -0.006 0.000 0.925 47 Q CA 0.260 56.059 55.803 -0.006 0.000 0.949 47 Q CB 0.385 29.118 28.738 -0.009 0.000 1.015 47 Q HN 0.055 nan 8.270 nan 0.000 0.477 48 V N 1.503 121.414 119.914 -0.005 0.000 2.513 48 V HA 0.330 4.450 4.120 0.000 0.000 0.299 48 V C -0.041 176.053 176.094 0.000 0.000 1.035 48 V CA -0.598 61.700 62.300 -0.003 0.000 0.889 48 V CB 2.291 34.112 31.823 -0.004 0.000 0.988 48 V HN 0.056 nan 8.190 nan 0.000 0.440 49 E N 3.395 123.595 120.200 0.001 0.000 2.265 49 E HA 0.508 4.858 4.350 0.000 0.000 0.262 49 E C -1.491 175.113 176.600 0.006 0.000 0.889 49 E CA -0.380 56.022 56.400 0.004 0.000 0.789 49 E CB 2.412 32.113 29.700 0.003 0.000 1.221 49 E HN 0.356 nan 8.360 nan 0.000 0.414 50 V N 3.054 122.973 119.914 0.008 0.000 2.540 50 V HA 0.332 4.452 4.120 0.000 0.000 0.302 50 V C 0.158 176.260 176.094 0.013 0.000 1.035 50 V CA -0.946 61.361 62.300 0.012 0.000 0.873 50 V CB 2.024 33.857 31.823 0.016 0.000 0.992 50 V HN 0.375 nan 8.190 nan 0.000 0.428 51 K N 3.051 123.459 120.400 0.013 0.000 2.258 51 K HA 0.394 4.714 4.320 0.000 0.000 0.284 51 K C 0.807 177.416 176.600 0.016 0.000 1.051 51 K CA -0.167 56.128 56.287 0.013 0.000 0.923 51 K CB 1.392 33.899 32.500 0.012 0.000 1.046 51 K HN 0.962 nan 8.250 nan 0.000 0.474 52 G N 4.613 113.422 108.800 0.015 0.000 2.669 52 G HA2 -0.105 3.855 3.960 0.000 0.000 0.227 52 G HA3 -0.105 3.855 3.960 0.000 0.000 0.227 52 G C -2.056 172.856 174.900 0.019 0.000 1.210 52 G CA -0.730 44.380 45.100 0.016 0.000 0.855 52 G HN 0.393 nan 8.290 nan 0.000 0.551 53 P HA 0.139 nan 4.420 nan 0.000 0.269 53 P C -0.268 177.045 177.300 0.022 0.000 1.252 53 P CA -0.093 63.021 63.100 0.024 0.000 0.780 53 P CB 1.021 32.735 31.700 0.023 0.000 0.829 54 V N 6.260 126.188 119.914 0.024 0.000 2.439 54 V HA 0.245 4.365 4.120 0.000 0.000 0.282 54 V C 1.134 177.246 176.094 0.030 0.000 1.039 54 V CA -0.617 61.698 62.300 0.024 0.000 0.913 54 V CB 1.025 32.860 31.823 0.021 0.000 0.983 54 V HN 0.494 nan 8.190 nan 0.000 0.460 55 R N 4.563 125.082 120.500 0.032 0.000 2.198 55 R HA 0.528 4.868 4.340 0.000 0.000 0.339 55 R C -0.474 175.851 176.300 0.042 0.000 1.020 55 R CA -0.783 55.344 56.100 0.044 0.000 0.864 55 R CB 0.720 31.048 30.300 0.047 0.000 1.105 55 R HN 0.476 nan 8.270 nan 0.000 0.463 56 M N 3.764 123.389 119.600 0.043 0.000 2.157 56 M HA 0.190 4.670 4.480 0.000 0.000 0.304 56 M C -1.916 174.403 176.300 0.032 0.000 1.171 56 M CA -2.120 53.199 55.300 0.031 0.000 1.157 56 M CB 0.119 32.735 32.600 0.026 0.000 1.403 56 M HN 0.480 nan 8.290 nan 0.000 0.473 57 P HA 0.062 nan 4.420 nan 0.000 0.271 57 P C -1.105 176.190 177.300 -0.009 0.000 1.220 57 P CA -0.142 62.964 63.100 0.010 0.000 0.768 57 P CB -0.199 31.502 31.700 0.002 0.000 0.848 58 T N 4.984 119.531 114.554 -0.013 0.000 2.765 58 T HA 0.050 4.400 4.350 0.000 0.000 0.284 58 T C 0.649 175.277 174.700 -0.119 0.000 0.946 58 T CA -0.043 62.001 62.100 -0.093 0.000 1.185 58 T CB -0.217 68.604 68.868 -0.079 0.000 0.887 58 T HN 0.244 nan 8.240 nan 0.000 0.532 59 K N 3.388 123.702 120.400 -0.142 0.000 2.249 59 K HA 0.342 4.662 4.320 0.000 0.000 0.280 59 K C -0.027 176.492 176.600 -0.135 0.000 1.033 59 K CA -0.404 55.819 56.287 -0.106 0.000 0.946 59 K CB 0.875 33.325 32.500 -0.082 0.000 1.005 59 K HN 0.387 nan 8.250 nan 0.000 0.469 60 T N 3.307 117.810 114.554 -0.085 0.000 2.840 60 T HA 0.347 4.697 4.350 0.000 0.000 0.287 60 T C -0.065 174.614 174.700 -0.035 0.000 0.991 60 T CA -0.727 61.331 62.100 -0.071 0.000 0.964 60 T CB 0.785 69.623 68.868 -0.049 0.000 0.954 60 T HN 0.286 nan 8.240 nan 0.000 0.438 61 L N 3.669 124.878 121.223 -0.024 0.000 2.257 61 L HA 0.568 4.908 4.340 0.000 0.000 0.290 61 L C -0.313 176.573 176.870 0.026 0.000 1.044 61 L CA -0.961 53.879 54.840 0.000 0.000 0.810 61 L CB 1.074 43.133 42.059 0.000 0.000 1.193 61 L HN 0.327 nan 8.230 nan 0.000 0.425 62 V N 5.261 125.195 119.914 0.033 0.000 2.472 62 V HA 0.482 4.602 4.120 0.000 0.000 0.290 62 V C 0.109 176.251 176.094 0.080 0.000 1.037 62 V CA -0.356 61.977 62.300 0.056 0.000 0.908 62 V CB 2.232 34.076 31.823 0.036 0.000 0.985 62 V HN 0.528 nan 8.190 nan 0.000 0.454 63 I N 3.369 124.015 120.570 0.128 0.000 2.468 63 I HA 0.334 4.504 4.170 0.000 0.000 0.284 63 I C -0.270 175.963 176.117 0.195 0.000 1.038 63 I CA -0.165 61.232 61.300 0.162 0.000 1.083 63 I CB 2.065 40.185 38.000 0.200 0.000 1.223 63 I HN 0.519 nan 8.210 nan 0.000 0.443 64 T N 5.555 120.218 114.554 0.181 0.000 2.795 64 T HA 0.598 4.948 4.350 0.000 0.000 0.282 64 T C -0.145 174.737 174.700 0.303 0.000 0.980 64 T CA -0.477 61.761 62.100 0.231 0.000 1.012 64 T CB 1.947 70.949 68.868 0.224 0.000 0.936 64 T HN 0.181 nan 8.240 nan 0.000 0.457 65 V N 3.758 123.808 119.914 0.227 0.000 2.709 65 V HA 0.440 4.560 4.120 0.000 0.000 0.308 65 V C 0.008 175.929 176.094 -0.287 0.000 1.062 65 V CA -1.258 61.068 62.300 0.044 0.000 0.901 65 V CB 2.150 34.046 31.823 0.122 0.000 1.003 65 V HN 0.765 nan 8.190 nan 0.000 0.425 66 R N 3.101 123.203 120.500 -0.662 0.000 2.351 66 R HA 0.244 4.584 4.340 0.000 0.000 0.318 66 R C 0.917 176.962 176.300 -0.426 0.000 1.055 66 R CA -0.283 55.242 56.100 -0.958 0.000 0.968 66 R CB 0.646 30.396 30.300 -0.917 0.000 0.974 66 R HN 0.631 nan 8.270 nan 0.000 0.439 67 K N 1.402 121.602 120.400 -0.333 0.000 1.994 67 K HA -0.165 4.155 4.320 0.000 0.000 0.229 67 K C 0.936 177.465 176.600 -0.119 0.000 1.007 67 K CA 1.358 57.553 56.287 -0.154 0.000 1.072 67 K CB -0.397 32.036 32.500 -0.111 0.000 0.735 67 K HN 0.534 nan 8.250 nan 0.000 0.461 68 S N 1.381 117.017 115.700 -0.107 0.000 2.574 68 S HA -0.082 4.388 4.470 0.000 0.000 0.302 68 S C -1.307 173.246 174.600 -0.079 0.000 1.270 68 S CA -0.618 57.535 58.200 -0.078 0.000 1.040 68 S CB 0.388 63.544 63.200 -0.073 0.000 0.767 68 S HN 0.187 nan 8.310 nan 0.000 0.494 69 P HA 0.089 nan 4.420 nan 0.000 0.215 69 P C 0.704 177.975 177.300 -0.048 0.000 1.160 69 P CA 0.597 63.669 63.100 -0.047 0.000 0.869 69 P CB -0.720 30.962 31.700 -0.031 0.000 0.782 70 C N 0.401 119.678 119.300 -0.040 0.000 2.514 70 C HA 0.726 5.186 4.460 0.000 0.000 0.392 70 C C 1.681 176.645 174.990 -0.043 0.000 1.294 70 C CA -0.468 58.529 59.018 -0.035 0.000 1.957 70 C CB -0.414 27.311 27.740 -0.025 0.000 2.541 70 C HN 0.337 nan 8.230 nan 0.000 0.569 71 G N 2.571 111.346 108.800 -0.041 0.000 3.266 71 G HA2 0.187 4.147 3.960 0.000 0.000 0.238 71 G HA3 0.187 4.147 3.960 0.000 0.000 0.238 71 G C 0.328 175.210 174.900 -0.031 0.000 1.076 71 G CA 0.200 45.274 45.100 -0.045 0.000 1.804 71 G HN 0.913 nan 8.290 nan 0.000 0.600 72 E N 0.414 120.596 120.200 -0.030 0.000 2.249 72 E HA 0.576 4.926 4.350 0.000 0.000 0.263 72 E C 0.494 177.083 176.600 -0.019 0.000 0.950 72 E CA 0.307 56.696 56.400 -0.018 0.000 0.827 72 E CB 1.992 31.683 29.700 -0.014 0.000 1.220 72 E HN 0.610 nan 8.360 nan 0.000 0.411 73 G N 1.526 110.321 108.800 -0.009 0.000 2.756 73 G HA2 -0.210 3.750 3.960 0.000 0.000 0.678 73 G HA3 -0.210 3.750 3.960 0.000 0.000 0.678 73 G C 0.018 174.919 174.900 0.001 0.000 1.349 73 G CA -0.178 44.919 45.100 -0.005 0.000 0.847 73 G HN 0.804 nan 8.290 nan 0.000 0.548 74 S N -0.312 115.394 115.700 0.011 0.000 2.680 74 S HA 0.323 4.793 4.470 0.000 0.000 0.249 74 S C 0.515 175.138 174.600 0.038 0.000 1.358 74 S CA 0.673 58.890 58.200 0.029 0.000 0.963 74 S CB 0.336 63.557 63.200 0.035 0.000 0.984 74 S HN 0.793 nan 8.310 nan 0.000 0.584 75 K N 1.438 121.892 120.400 0.091 0.000 2.284 75 K HA 0.338 4.658 4.320 0.000 0.000 0.287 75 K C -0.794 175.908 176.600 0.171 0.000 1.081 75 K CA -0.013 56.376 56.287 0.169 0.000 0.910 75 K CB 0.613 33.319 32.500 0.343 0.000 1.088 75 K HN 0.505 nan 8.250 nan 0.000 0.478 76 T N 2.440 116.985 114.554 -0.016 0.000 2.812 76 T HA 0.369 4.719 4.350 0.000 0.000 0.282 76 T C -1.021 173.564 174.700 -0.191 0.000 0.990 76 T CA -0.794 61.309 62.100 0.005 0.000 0.960 76 T CB 0.539 69.382 68.868 -0.043 0.000 0.948 76 T HN 0.389 nan 8.240 nan 0.000 0.438 77 W N 1.515 122.786 121.300 -0.049 0.000 2.656 77 W HA 0.459 5.119 4.660 0.000 0.000 0.327 77 W C -0.433 176.009 176.519 -0.128 0.000 1.041 77 W CA -0.740 56.564 57.345 -0.069 0.000 1.229 77 W CB 1.120 30.545 29.460 -0.057 0.000 1.397 77 W HN 0.451 nan 8.180 nan 0.000 0.479 78 D N 2.506 122.892 120.400 -0.025 0.000 2.317 78 D HA 0.168 4.808 4.640 0.000 0.000 0.234 78 D C -0.305 175.778 176.300 -0.362 0.000 1.112 78 D CA -0.478 53.330 54.000 -0.319 0.000 0.840 78 D CB 1.214 41.681 40.800 -0.556 0.000 1.078 78 D HN 0.206 nan 8.370 nan 0.000 0.486 79 R N 4.068 124.369 120.500 -0.332 0.000 2.230 79 R HA 0.212 4.552 4.340 0.000 0.000 0.337 79 R C -0.952 175.188 176.300 -0.267 0.000 1.063 79 R CA -0.486 55.499 56.100 -0.192 0.000 0.935 79 R CB 0.003 30.256 30.300 -0.079 0.000 1.121 79 R HN 0.158 nan 8.270 nan 0.000 0.486 80 F N 2.171 122.152 119.950 0.051 0.000 2.404 80 F HA 0.359 4.886 4.527 0.000 0.000 0.339 80 F C 0.426 176.241 175.800 0.026 0.000 1.105 80 F CA -0.411 57.609 58.000 0.034 0.000 1.087 80 F CB 1.550 40.568 39.000 0.030 0.000 1.143 80 F HN 0.359 nan 8.300 nan 0.000 0.491 81 E N 2.854 123.198 120.200 0.241 0.000 2.317 81 E HA 0.534 4.884 4.350 0.000 0.000 0.270 81 E C -1.204 175.453 176.600 0.095 0.000 0.885 81 E CA -1.019 55.457 56.400 0.127 0.000 0.760 81 E CB 3.079 32.827 29.700 0.081 0.000 1.227 81 E HN 0.579 nan 8.360 nan 0.000 0.434 82 M N 2.797 122.425 119.600 0.048 0.000 2.106 82 M HA 0.398 4.878 4.480 0.000 0.000 0.288 82 M C -1.508 174.774 176.300 -0.030 0.000 0.941 82 M CA -0.377 54.935 55.300 0.021 0.000 0.934 82 M CB 1.016 33.622 32.600 0.011 0.000 1.551 82 M HN 0.373 nan 8.290 nan 0.000 0.437 83 R N 4.919 125.388 120.500 -0.051 0.000 2.428 83 R HA 0.675 5.015 4.340 0.000 0.000 0.294 83 R C -0.997 175.095 176.300 -0.347 0.000 1.000 83 R CA -0.505 55.455 56.100 -0.233 0.000 0.960 83 R CB 1.513 31.662 30.300 -0.252 0.000 1.076 83 R HN 0.718 nan 8.270 nan 0.000 0.475 84 I N 3.916 124.199 120.570 -0.478 0.000 2.448 84 I HA 0.232 4.402 4.170 0.000 0.000 0.281 84 I C -1.049 174.822 176.117 -0.409 0.000 1.027 84 I CA -0.824 60.286 61.300 -0.316 0.000 1.111 84 I CB 0.950 38.868 38.000 -0.137 0.000 1.236 84 I HN 0.452 nan 8.210 nan 0.000 0.452 85 Y N 5.079 125.384 120.300 0.008 0.000 2.320 85 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 85 Y C 0.276 176.181 175.900 0.008 0.000 1.055 85 Y CA -0.748 57.356 58.100 0.007 0.000 1.143 85 Y CB 0.926 39.389 38.460 0.005 0.000 1.193 85 Y HN 0.393 nan 8.280 nan 0.000 0.477 86 K N 4.466 124.938 120.400 0.120 0.000 2.358 86 K HA 0.518 4.838 4.320 0.000 0.000 0.260 86 K C -0.936 175.710 176.600 0.077 0.000 0.956 86 K CA -0.849 55.485 56.287 0.078 0.000 0.834 86 K CB 0.743 33.267 32.500 0.039 0.000 1.102 86 K HN 0.643 nan 8.250 nan 0.000 0.431 87 R N 4.240 124.780 120.500 0.067 0.000 2.637 87 R HA 0.521 4.861 4.340 0.000 0.000 0.291 87 R C -0.520 175.806 176.300 0.043 0.000 0.963 87 R CA -0.761 55.371 56.100 0.054 0.000 0.901 87 R CB 1.272 31.602 30.300 0.049 0.000 1.160 87 R HN 0.657 nan 8.270 nan 0.000 0.457 88 I N 3.563 124.155 120.570 0.036 0.000 2.498 88 I HA 0.453 4.623 4.170 0.000 0.000 0.290 88 I C -0.489 175.646 176.117 0.029 0.000 1.032 88 I CA -0.692 60.627 61.300 0.031 0.000 1.073 88 I CB 1.892 39.907 38.000 0.026 0.000 1.251 88 I HN 0.364 nan 8.210 nan 0.000 0.426 89 I N 5.293 125.881 120.570 0.030 0.000 2.545 89 I HA 0.367 4.537 4.170 0.000 0.000 0.292 89 I C -1.022 175.109 176.117 0.023 0.000 1.040 89 I CA -0.738 60.579 61.300 0.029 0.000 1.068 89 I CB 2.104 40.127 38.000 0.038 0.000 1.251 89 I HN 0.385 nan 8.210 nan 0.000 0.424 90 D N 6.808 127.220 120.400 0.019 0.000 2.185 90 D HA 0.646 5.286 4.640 0.000 0.000 0.247 90 D C -0.725 175.582 176.300 0.012 0.000 1.027 90 D CA -0.233 53.776 54.000 0.014 0.000 0.861 90 D CB 2.808 43.615 40.800 0.012 0.000 1.202 90 D HN 0.230 nan 8.370 nan 0.000 0.453 91 L N 0.857 122.085 121.223 0.008 0.000 2.401 91 L HA 0.340 4.680 4.340 0.000 0.000 0.266 91 L C -0.216 176.655 176.870 0.002 0.000 0.991 91 L CA -0.636 54.207 54.840 0.005 0.000 0.818 91 L CB 2.497 44.556 42.059 0.001 0.000 1.321 91 L HN 0.170 nan 8.230 nan 0.000 0.413 92 T N 1.441 115.996 114.554 0.001 0.000 2.853 92 T HA 0.525 4.875 4.350 0.000 0.000 0.317 92 T C -0.447 174.251 174.700 -0.004 0.000 1.059 92 T CA -0.226 61.874 62.100 -0.001 0.000 0.954 92 T CB 0.204 69.072 68.868 0.000 0.000 0.994 92 T HN 0.552 nan 8.240 nan 0.000 0.479 93 C N 2.447 121.744 119.300 -0.005 0.000 3.251 93 C HA 0.551 5.011 4.460 0.000 0.000 0.376 93 C C -0.465 174.521 174.990 -0.008 0.000 1.791 93 C CA -1.201 57.812 59.018 -0.008 0.000 1.163 93 C CB 1.715 29.448 27.740 -0.013 0.000 2.128 93 C HN 0.700 nan 8.230 nan 0.000 0.429 94 N N 0.316 119.010 118.700 -0.011 0.000 2.518 94 N HA 0.420 5.160 4.740 0.000 0.000 0.284 94 N C 0.772 176.275 175.510 -0.012 0.000 1.230 94 N CA -0.445 52.599 53.050 -0.010 0.000 0.941 94 N CB 0.802 39.283 38.487 -0.010 0.000 1.219 94 N HN 0.393 nan 8.380 nan 0.000 0.560 95 V N 1.308 121.216 119.914 -0.011 0.000 2.515 95 V HA -0.095 4.025 4.120 0.000 0.000 0.250 95 V C -0.661 175.423 176.094 -0.017 0.000 1.058 95 V CA 1.435 63.728 62.300 -0.013 0.000 1.064 95 V CB -1.401 30.416 31.823 -0.010 0.000 0.675 95 V HN 0.659 nan 8.190 nan 0.000 0.461 96 P HA -0.074 nan 4.420 nan 0.000 0.221 96 P C 1.012 178.295 177.300 -0.029 0.000 1.155 96 P CA 1.141 64.228 63.100 -0.022 0.000 0.812 96 P CB 0.076 31.765 31.700 -0.018 0.000 0.801 97 D N 0.276 120.660 120.400 -0.027 0.000 2.133 97 D HA -0.111 4.529 4.640 0.000 0.000 0.195 97 D C 2.122 178.395 176.300 -0.045 0.000 0.997 97 D CA 1.139 55.120 54.000 -0.033 0.000 0.840 97 D CB -0.430 40.355 40.800 -0.025 0.000 0.947 97 D HN 0.034 nan 8.370 nan 0.000 0.452 98 V N 1.524 121.414 119.914 -0.040 0.000 2.261 98 V HA -0.235 3.885 4.120 0.000 0.000 0.246 98 V C 2.246 178.300 176.094 -0.067 0.000 1.047 98 V CA 1.647 63.918 62.300 -0.049 0.000 1.015 98 V CB -0.377 31.427 31.823 -0.032 0.000 0.642 98 V HN 0.174 nan 8.190 nan 0.000 0.446 99 K N -0.251 120.117 120.400 -0.054 0.000 2.442 99 K HA -0.132 4.188 4.320 0.000 0.000 0.199 99 K C 1.964 178.517 176.600 -0.078 0.000 1.044 99 K CA 1.573 57.826 56.287 -0.058 0.000 0.941 99 K CB -0.338 32.139 32.500 -0.038 0.000 0.759 99 K HN 0.479 nan 8.250 nan 0.000 0.472 100 T N 1.183 115.688 114.554 -0.081 0.000 2.937 100 T HA 0.069 4.419 4.350 0.000 0.000 0.260 100 T C 1.755 176.366 174.700 -0.149 0.000 1.051 100 T CA 0.709 62.754 62.100 -0.091 0.000 1.141 100 T CB 0.037 68.865 68.868 -0.068 0.000 0.879 100 T HN 0.174 nan 8.240 nan 0.000 0.459 101 I N 0.936 121.400 120.570 -0.178 0.000 3.427 101 I HA 0.035 4.205 4.170 0.000 0.000 0.288 101 I C 1.797 177.610 176.117 -0.506 0.000 1.249 101 I CA 0.680 61.803 61.300 -0.295 0.000 1.421 101 I CB -0.336 37.545 38.000 -0.198 0.000 1.086 101 I HN 0.089 nan 8.210 nan 0.000 0.448 102 T N 0.125 114.485 114.554 -0.323 0.000 3.148 102 T HA -0.046 4.304 4.350 0.000 0.000 0.253 102 T C 1.061 175.601 174.700 -0.267 0.000 1.134 102 T CA 0.283 62.213 62.100 -0.282 0.000 1.051 102 T CB -0.784 68.017 68.868 -0.112 0.000 0.959 102 T HN 0.353 nan 8.240 nan 0.000 0.525 103 N N 1.095 119.615 118.700 -0.300 0.000 3.115 103 N HA 0.091 4.831 4.740 0.000 0.000 0.305 103 N C -0.421 175.028 175.510 -0.101 0.000 1.305 103 N CA -0.286 52.669 53.050 -0.158 0.000 1.154 103 N CB -0.104 38.314 38.487 -0.116 0.000 1.454 103 N HN 0.058 nan 8.380 nan 0.000 0.551 104 F N 0.809 120.759 119.950 0.000 0.000 2.261 104 F HA 0.344 4.871 4.527 0.000 0.000 0.228 104 F C 1.377 177.176 175.800 -0.000 0.000 0.816 104 F CA -0.434 57.566 58.000 -0.000 0.000 1.114 104 F CB 0.268 39.268 39.000 -0.000 0.000 2.090 104 F HN 0.188 nan 8.300 nan 0.000 0.634 105 R N 0.180 120.836 120.500 0.261 0.000 2.568 105 R HA 0.426 4.766 4.340 0.000 0.000 0.232 105 R C -1.753 174.580 176.300 0.056 0.000 1.412 105 R CA -0.142 56.025 56.100 0.111 0.000 1.492 105 R CB -0.935 29.409 30.300 0.072 0.000 1.441 105 R HN 0.355 nan 8.270 nan 0.000 0.768 106 I N 2.095 122.713 120.570 0.080 0.000 2.556 106 I HA 0.043 4.213 4.170 0.000 0.000 0.284 106 I C 0.235 176.361 176.117 0.015 0.000 1.114 106 I CA -0.084 61.231 61.300 0.025 0.000 1.418 106 I CB 0.528 38.568 38.000 0.066 0.000 1.394 106 I HN 0.365 nan 8.210 nan 0.000 0.552 107 D N 7.296 127.690 120.400 -0.009 0.000 2.303 107 D HA -0.017 4.623 4.640 0.000 0.000 0.233 107 D C -1.879 174.426 176.300 0.008 0.000 1.313 107 D CA -0.098 53.899 54.000 -0.005 0.000 0.883 107 D CB -0.084 40.706 40.800 -0.015 0.000 1.220 107 D HN 0.310 nan 8.370 nan 0.000 0.490 108 P HA 0.121 nan 4.420 nan 0.000 0.317 108 P C 0.315 177.624 177.300 0.015 0.000 1.316 108 P CA -0.186 62.921 63.100 0.012 0.000 0.744 108 P CB 0.029 31.734 31.700 0.008 0.000 1.521 109 G N -1.103 107.706 108.800 0.016 0.000 2.329 109 G HA2 -0.146 3.814 3.960 0.000 0.000 0.282 109 G HA3 -0.146 3.814 3.960 0.000 0.000 0.282 109 G C -0.289 174.627 174.900 0.027 0.000 0.798 109 G CA 0.377 45.489 45.100 0.020 0.000 0.978 109 G HN 0.310 nan 8.290 nan 0.000 0.476 110 V N 0.420 120.350 119.914 0.027 0.000 2.357 110 V HA 0.220 4.340 4.120 0.000 0.000 0.281 110 V C 0.199 176.314 176.094 0.035 0.000 1.015 110 V CA -0.912 61.407 62.300 0.033 0.000 0.827 110 V CB 1.389 33.229 31.823 0.029 0.000 1.018 110 V HN 0.491 nan 8.190 nan 0.000 0.432 111 E N 5.101 125.322 120.200 0.035 0.000 2.316 111 E HA 0.488 4.838 4.350 0.000 0.000 0.275 111 E C -0.788 175.834 176.600 0.037 0.000 1.029 111 E CA -0.141 56.278 56.400 0.032 0.000 0.871 111 E CB 1.666 31.382 29.700 0.027 0.000 1.022 111 E HN 0.529 nan 8.360 nan 0.000 0.418 112 I N 3.128 123.719 120.570 0.036 0.000 2.439 112 I HA 0.201 4.371 4.170 0.000 0.000 0.283 112 I C -0.211 175.923 176.117 0.029 0.000 1.023 112 I CA -0.417 60.906 61.300 0.039 0.000 1.100 112 I CB 1.399 39.429 38.000 0.050 0.000 1.238 112 I HN 0.403 nan 8.210 nan 0.000 0.445 113 E N 6.744 126.960 120.200 0.026 0.000 2.207 113 E HA 0.735 5.085 4.350 0.000 0.000 0.270 113 E C -1.205 175.406 176.600 0.018 0.000 0.927 113 E CA -0.844 55.567 56.400 0.020 0.000 0.799 113 E CB 2.914 32.624 29.700 0.018 0.000 1.172 113 E HN 0.408 nan 8.360 nan 0.000 0.404 114 L N 1.357 122.587 121.223 0.013 0.000 2.408 114 L HA 0.482 4.822 4.340 0.000 0.000 0.268 114 L C -0.652 176.222 176.870 0.007 0.000 0.986 114 L CA -0.699 54.147 54.840 0.010 0.000 0.820 114 L CB 2.345 44.408 42.059 0.007 0.000 1.303 114 L HN 0.471 nan 8.230 nan 0.000 0.411 115 T N 3.417 117.975 114.554 0.007 0.000 2.812 115 T HA 0.610 4.960 4.350 0.000 0.000 0.282 115 T C -0.368 174.334 174.700 0.004 0.000 0.990 115 T CA -0.445 61.658 62.100 0.006 0.000 0.960 115 T CB 1.470 70.342 68.868 0.007 0.000 0.948 115 T HN 0.397 nan 8.240 nan 0.000 0.438 116 M N 3.143 122.745 119.600 0.002 0.000 2.181 116 M HA 0.463 4.943 4.480 0.000 0.000 0.323 116 M C -0.389 175.912 176.300 0.001 0.000 1.004 116 M CA -0.508 54.792 55.300 0.001 0.000 0.941 116 M CB 1.781 34.380 32.600 -0.001 0.000 1.579 116 M HN 0.577 nan 8.290 nan 0.000 0.427 117 T N 0.866 115.421 114.554 0.001 0.000 2.864 117 T HA 0.871 5.221 4.350 0.000 0.000 0.289 117 T C -0.611 174.089 174.700 0.001 0.000 1.082 117 T CA -0.787 61.314 62.100 0.001 0.000 1.009 117 T CB 2.032 70.901 68.868 0.002 0.000 1.234 117 T HN 0.697 nan 8.240 nan 0.000 0.526 118 A N 0.000 122.820 122.820 0.001 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.037 52.037 0.000 0.000 0.836 118 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486