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 3czc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVLTACGN GXGSSXVIKX KVENALRQLG VSDIESASCS VGEAKGLASN DATA SEQUENCE YDIVVASNHL IHELDGRTNG KLIGLDNLXD DNEIKTKLEE ALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 3.596 123.515 119.914 0.008 0.000 2.432 2 V HA 0.303 4.424 4.120 0.002 0.000 0.271 2 V C -0.624 175.493 176.094 0.038 0.000 1.046 2 V CA -0.098 62.214 62.300 0.019 0.000 0.945 2 V CB 0.722 32.559 31.823 0.023 0.000 0.992 2 V HN 0.300 nan 8.190 nan 0.000 0.471 3 K N 4.032 124.463 120.400 0.050 0.000 2.240 3 K HA 0.632 4.953 4.320 0.002 0.000 0.271 3 K C -0.819 175.947 176.600 0.276 0.000 1.018 3 K CA -0.411 55.951 56.287 0.124 0.000 0.874 3 K CB 2.102 34.572 32.500 -0.050 0.000 1.098 3 K HN 0.475 nan 8.250 nan 0.000 0.458 4 V N 5.302 125.379 119.914 0.272 0.000 2.540 4 V HA 0.487 4.609 4.120 0.002 0.000 0.302 4 V C -1.610 174.466 176.094 -0.030 0.000 1.035 4 V CA -1.028 61.360 62.300 0.146 0.000 0.873 4 V CB 1.517 33.373 31.823 0.055 0.000 0.992 4 V HN 0.620 nan 8.190 nan 0.000 0.428 5 L N 5.845 126.904 121.223 -0.274 0.000 2.313 5 L HA 0.684 5.026 4.340 0.002 0.000 0.283 5 L C 0.132 176.845 176.870 -0.262 0.000 1.013 5 L CA 0.453 54.969 54.840 -0.540 0.000 0.816 5 L CB 2.022 43.492 42.059 -0.983 0.000 1.236 5 L HN 0.763 nan 8.230 nan 0.000 0.419 6 T N 5.075 119.512 114.554 -0.196 0.000 2.733 6 T HA 0.682 5.033 4.350 0.002 0.000 0.294 6 T C -0.183 174.440 174.700 -0.129 0.000 0.956 6 T CA -0.218 61.806 62.100 -0.127 0.000 0.987 6 T CB 0.743 69.560 68.868 -0.085 0.000 0.920 6 T HN 0.736 nan 8.240 nan 0.000 0.470 7 A N 3.127 125.879 122.820 -0.115 0.000 2.267 7 A HA 0.705 5.026 4.320 0.002 0.000 0.315 7 A C 0.237 177.776 177.584 -0.076 0.000 1.297 7 A CA -0.794 51.182 52.037 -0.100 0.000 0.865 7 A CB -0.255 18.683 19.000 -0.103 0.000 1.165 7 A HN 1.119 nan 8.150 nan 0.000 0.513 8 C N -0.349 118.914 119.300 -0.062 0.000 3.312 8 C HA 0.807 5.268 4.460 0.002 0.000 0.332 8 C C 0.845 175.813 174.990 -0.036 0.000 1.340 8 C CA 0.085 59.075 59.018 -0.047 0.000 1.265 8 C CB 1.329 29.042 27.740 -0.044 0.000 1.563 8 C HN 1.193 nan 8.230 nan 0.000 0.471 9 G N 0.733 109.518 108.800 -0.025 0.000 3.189 9 G HA2 0.186 4.147 3.960 0.002 0.000 0.225 9 G HA3 0.186 4.147 3.960 0.002 0.000 0.225 9 G C 0.261 175.153 174.900 -0.013 0.000 1.159 9 G CA -0.206 44.884 45.100 -0.017 0.000 0.763 9 G HN 0.839 nan 8.290 nan 0.000 0.549 10 N N 0.741 119.431 118.700 -0.015 0.000 2.381 10 N HA 0.140 4.882 4.740 0.002 0.000 0.241 10 N C 1.039 176.542 175.510 -0.012 0.000 1.279 10 N CA 0.523 53.566 53.050 -0.012 0.000 0.896 10 N CB 0.897 39.376 38.487 -0.015 0.000 1.118 10 N HN 0.142 nan 8.380 nan 0.000 0.438 14 S N 1.456 117.151 115.700 -0.008 0.000 2.365 14 S HA -0.013 4.458 4.470 0.002 0.000 0.225 14 S C 1.766 176.358 174.600 -0.014 0.000 1.039 14 S CA 1.424 59.617 58.200 -0.010 0.000 1.033 14 S CB -0.291 62.903 63.200 -0.010 0.000 0.887 14 S HN 0.509 nan 8.310 nan 0.000 0.447 18 I N 0.856 121.416 120.570 -0.017 0.000 2.127 18 I HA -0.175 3.997 4.170 0.002 0.000 0.241 18 I C 1.563 177.666 176.117 -0.022 0.000 1.075 18 I CA 1.600 62.887 61.300 -0.022 0.000 1.334 18 I CB -0.375 37.608 38.000 -0.029 0.000 1.040 18 I HN 0.281 nan 8.210 nan 0.000 0.405 22 V N 2.498 122.405 119.914 -0.012 0.000 2.287 22 V HA -0.258 3.863 4.120 0.002 0.000 0.248 22 V C 2.170 178.262 176.094 -0.005 0.000 1.053 22 V CA 2.474 64.768 62.300 -0.011 0.000 1.027 22 V CB -0.279 31.534 31.823 -0.017 0.000 0.646 22 V HN 0.341 nan 8.190 nan 0.000 0.447 23 E N 0.241 120.439 120.200 -0.002 0.000 2.085 23 E HA -0.281 4.070 4.350 0.002 0.000 0.194 23 E C 2.262 178.863 176.600 0.002 0.000 0.994 23 E CA 1.440 57.841 56.400 0.002 0.000 0.801 23 E CB -0.220 29.482 29.700 0.004 0.000 0.743 23 E HN 0.608 nan 8.360 nan 0.000 0.453 24 N N 0.489 119.189 118.700 -0.000 0.000 2.084 24 N HA -0.181 4.560 4.740 0.002 0.000 0.190 24 N C 1.737 177.247 175.510 -0.001 0.000 1.030 24 N CA 1.613 54.663 53.050 -0.000 0.000 0.849 24 N CB -0.208 38.278 38.487 -0.002 0.000 1.012 24 N HN 0.209 nan 8.380 nan 0.000 0.423 25 A N 1.316 124.135 122.820 -0.002 0.000 1.933 25 A HA -0.051 4.271 4.320 0.002 0.000 0.218 25 A C 2.573 180.157 177.584 0.000 0.000 1.175 25 A CA 0.853 52.889 52.037 -0.002 0.000 0.628 25 A CB -0.681 18.317 19.000 -0.004 0.000 0.814 25 A HN 0.364 nan 8.150 nan 0.000 0.444 26 L N -1.151 120.073 121.223 0.001 0.000 2.093 26 L HA -0.168 4.174 4.340 0.002 0.000 0.208 26 L C 2.862 179.734 176.870 0.004 0.000 1.085 26 L CA 1.321 56.163 54.840 0.004 0.000 0.755 26 L CB -0.372 41.691 42.059 0.007 0.000 0.904 26 L HN 0.355 nan 8.230 nan 0.000 0.435 27 R N -0.497 120.005 120.500 0.003 0.000 2.092 27 R HA -0.154 4.187 4.340 0.002 0.000 0.231 27 R C 2.256 178.558 176.300 0.002 0.000 1.119 27 R CA 1.079 57.181 56.100 0.003 0.000 0.970 27 R CB -0.258 30.044 30.300 0.003 0.000 0.864 27 R HN 0.486 nan 8.270 nan 0.000 0.440 28 Q N 0.555 120.356 119.800 0.001 0.000 2.135 28 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 28 Q C 1.917 177.918 176.000 0.001 0.000 0.981 28 Q CA 1.131 56.934 55.803 0.001 0.000 0.856 28 Q CB -0.073 28.665 28.738 0.000 0.000 0.902 28 Q HN 0.361 nan 8.270 nan 0.000 0.425 29 L N -0.851 120.372 121.223 0.002 0.000 2.551 29 L HA 0.031 4.373 4.340 0.002 0.000 0.228 29 L C 1.173 178.045 176.870 0.002 0.000 1.153 29 L CA 0.578 55.419 54.840 0.002 0.000 0.851 29 L CB -0.118 41.942 42.059 0.002 0.000 0.959 29 L HN 0.483 nan 8.230 nan 0.000 0.451 30 G N -0.440 108.362 108.800 0.002 0.000 2.159 30 G HA2 -0.227 3.735 3.960 0.002 0.000 0.227 30 G HA3 -0.227 3.735 3.960 0.002 0.000 0.227 30 G C 0.160 175.062 174.900 0.003 0.000 0.986 30 G CA -0.144 44.957 45.100 0.002 0.000 0.651 30 G HN 0.065 nan 8.290 nan 0.000 0.523 31 V N 2.512 122.428 119.914 0.004 0.000 2.405 31 V HA 0.430 4.551 4.120 0.002 0.000 0.264 31 V C 1.589 177.687 176.094 0.005 0.000 1.048 31 V CA 0.869 63.172 62.300 0.005 0.000 0.966 31 V CB 1.081 32.908 31.823 0.007 0.000 1.015 31 V HN 0.701 nan 8.190 nan 0.000 0.477 32 S N 2.282 117.985 115.700 0.005 0.000 2.456 32 S HA 0.069 4.541 4.470 0.002 0.000 0.224 32 S C 0.599 175.202 174.600 0.005 0.000 1.035 32 S CA 0.037 58.240 58.200 0.004 0.000 0.940 32 S CB 0.179 63.381 63.200 0.003 0.000 0.799 32 S HN 0.683 nan 8.310 nan 0.000 0.508 33 D N 0.924 121.328 120.400 0.006 0.000 2.460 33 D HA 0.551 5.192 4.640 0.002 0.000 0.232 33 D C -1.185 175.121 176.300 0.010 0.000 1.079 33 D CA -0.481 53.523 54.000 0.006 0.000 0.864 33 D CB 0.410 41.212 40.800 0.003 0.000 1.048 33 D HN 0.329 nan 8.370 nan 0.000 0.523 34 I N 2.244 122.823 120.570 0.014 0.000 2.545 34 I HA 0.320 4.491 4.170 0.002 0.000 0.292 34 I C -0.173 175.961 176.117 0.028 0.000 1.040 34 I CA -0.924 60.390 61.300 0.022 0.000 1.068 34 I CB 2.424 40.436 38.000 0.021 0.000 1.251 34 I HN 0.235 nan 8.210 nan 0.000 0.424 35 E N 4.843 125.068 120.200 0.042 0.000 2.155 35 E HA 0.510 4.861 4.350 0.002 0.000 0.264 35 E C -1.423 175.235 176.600 0.095 0.000 0.886 35 E CA -0.382 56.052 56.400 0.057 0.000 0.752 35 E CB 1.395 31.123 29.700 0.046 0.000 1.133 35 E HN 0.579 nan 8.360 nan 0.000 0.414 36 S N 2.239 117.984 115.700 0.075 0.000 2.473 36 S HA 0.808 5.279 4.470 0.002 0.000 0.307 36 S C -0.998 173.635 174.600 0.055 0.000 1.094 36 S CA -0.594 57.643 58.200 0.062 0.000 1.070 36 S CB 1.677 64.891 63.200 0.024 0.000 1.019 36 S HN 0.648 nan 8.310 nan 0.000 0.480 37 A N 2.126 124.959 122.820 0.022 0.000 2.515 37 A HA 0.925 5.246 4.320 0.002 0.000 0.296 37 A C -0.490 177.031 177.584 -0.105 0.000 1.094 37 A CA -0.812 51.216 52.037 -0.016 0.000 0.718 37 A CB 1.552 20.585 19.000 0.055 0.000 1.307 37 A HN 0.926 nan 8.150 nan 0.000 0.408 38 S N -0.895 114.756 115.700 -0.080 0.000 2.599 38 S HA 0.860 5.332 4.470 0.002 0.000 0.287 38 S C -0.213 174.339 174.600 -0.080 0.000 1.105 38 S CA -0.100 58.042 58.200 -0.096 0.000 0.899 38 S CB 0.849 64.011 63.200 -0.063 0.000 1.100 38 S HN 2.466 nan 8.310 nan 0.000 0.482 39 C N -0.277 118.971 119.300 -0.086 0.000 3.266 39 C HA 0.888 5.349 4.460 0.002 0.000 0.369 39 C C 0.195 175.150 174.990 -0.058 0.000 1.580 39 C CA -0.259 58.723 59.018 -0.060 0.000 1.165 39 C CB 0.595 28.301 27.740 -0.056 0.000 1.835 39 C HN 1.423 nan 8.230 nan 0.000 0.433 40 S N 0.459 116.133 115.700 -0.043 0.000 2.614 40 S HA 0.436 4.907 4.470 0.002 0.000 0.265 40 S C 0.925 175.496 174.600 -0.049 0.000 1.303 40 S CA 0.277 58.453 58.200 -0.040 0.000 1.000 40 S CB 0.882 64.065 63.200 -0.027 0.000 0.935 40 S HN 1.375 nan 8.310 nan 0.000 0.551 41 V N 2.393 122.277 119.914 -0.049 0.000 2.287 41 V HA -0.092 4.029 4.120 0.002 0.000 0.248 41 V C 2.768 178.832 176.094 -0.049 0.000 1.053 41 V CA 2.434 64.699 62.300 -0.059 0.000 1.027 41 V CB -1.811 29.973 31.823 -0.066 0.000 0.646 41 V HN 1.057 nan 8.190 nan 0.000 0.447 42 G N -0.696 108.082 108.800 -0.036 0.000 2.418 42 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 42 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 42 G C 1.453 176.341 174.900 -0.020 0.000 1.158 42 G CA 0.818 45.903 45.100 -0.026 0.000 0.771 42 G HN 0.579 nan 8.290 nan 0.000 0.545 43 E N 0.524 120.711 120.200 -0.021 0.000 2.110 43 E HA -0.002 4.350 4.350 0.002 0.000 0.193 43 E C 2.829 179.419 176.600 -0.018 0.000 0.988 43 E CA 0.729 57.119 56.400 -0.016 0.000 0.804 43 E CB -0.158 29.531 29.700 -0.017 0.000 0.745 43 E HN 0.415 nan 8.360 nan 0.000 0.458 44 A N 1.455 124.253 122.820 -0.036 0.000 2.015 44 A HA -0.209 4.113 4.320 0.002 0.000 0.219 44 A C 1.825 179.398 177.584 -0.017 0.000 1.163 44 A CA 1.190 53.201 52.037 -0.044 0.000 0.646 44 A CB -0.251 18.704 19.000 -0.076 0.000 0.806 44 A HN 0.061 nan 8.150 nan 0.000 0.448 45 K N -0.780 119.610 120.400 -0.017 0.000 2.089 45 K HA -0.174 4.147 4.320 0.002 0.000 0.210 45 K C 1.951 178.558 176.600 0.010 0.000 1.048 45 K CA 1.468 57.752 56.287 -0.006 0.000 0.926 45 K CB -0.403 32.091 32.500 -0.009 0.000 0.714 45 K HN 0.483 nan 8.250 nan 0.000 0.448 46 G N 0.022 108.831 108.800 0.014 0.000 2.551 46 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 46 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 46 G C 1.289 176.216 174.900 0.045 0.000 1.137 46 G CA 0.140 45.254 45.100 0.025 0.000 0.798 46 G HN 0.084 nan 8.290 nan 0.000 0.536 47 L N -0.046 121.214 121.223 0.062 0.000 2.575 47 L HA 0.306 4.647 4.340 0.002 0.000 0.228 47 L C 3.005 180.002 176.870 0.212 0.000 1.075 47 L CA 0.536 55.455 54.840 0.131 0.000 0.867 47 L CB 0.075 42.222 42.059 0.146 0.000 1.097 47 L HN 0.166 nan 8.230 nan 0.000 0.485 48 A N 0.813 123.710 122.820 0.128 0.000 2.032 48 A HA -0.240 4.082 4.320 0.002 0.000 0.221 48 A C 2.460 180.153 177.584 0.183 0.000 1.165 48 A CA 2.044 54.169 52.037 0.146 0.000 0.645 48 A CB -0.627 18.400 19.000 0.045 0.000 0.807 48 A HN 0.514 nan 8.150 nan 0.000 0.453 49 S N 0.169 115.939 115.700 0.116 0.000 2.469 49 S HA -0.119 4.353 4.470 0.002 0.000 0.238 49 S C 1.264 175.890 174.600 0.044 0.000 0.998 49 S CA 1.179 59.421 58.200 0.069 0.000 0.957 49 S CB -0.506 62.717 63.200 0.037 0.000 0.764 49 S HN 0.578 nan 8.310 nan 0.000 0.514 50 N N 0.332 119.062 118.700 0.050 0.000 2.467 50 N HA 0.186 4.927 4.740 0.002 0.000 0.184 50 N C -0.809 174.466 175.510 -0.393 0.000 1.106 50 N CA 0.389 53.331 53.050 -0.179 0.000 0.892 50 N CB -0.099 38.208 38.487 -0.302 0.000 0.969 50 N HN 0.534 nan 8.380 nan 0.000 0.454 51 Y N 0.212 120.508 120.300 -0.006 0.000 2.468 51 Y HA 0.254 4.805 4.550 0.001 0.000 0.342 51 Y C 1.175 177.071 175.900 -0.006 0.000 1.021 51 Y CA -1.013 57.084 58.100 -0.006 0.000 1.079 51 Y CB 1.541 39.997 38.460 -0.008 0.000 1.226 51 Y HN -0.155 nan 8.280 nan 0.000 0.460 52 D N 1.686 122.161 120.400 0.125 0.000 2.149 52 D HA 0.022 4.663 4.640 0.002 0.000 0.201 52 D C 0.062 176.409 176.300 0.079 0.000 0.972 52 D CA 1.654 55.697 54.000 0.073 0.000 0.835 52 D CB 0.592 41.420 40.800 0.047 0.000 0.966 52 D HN 0.345 nan 8.370 nan 0.000 0.476 53 I N 0.770 121.403 120.570 0.105 0.000 2.533 53 I HA 0.222 4.393 4.170 0.002 0.000 0.290 53 I C -0.937 175.206 176.117 0.043 0.000 1.056 53 I CA -0.769 60.566 61.300 0.059 0.000 1.057 53 I CB 3.126 41.149 38.000 0.038 0.000 1.240 53 I HN -0.392 nan 8.210 nan 0.000 0.423 54 V N 6.535 126.453 119.914 0.006 0.000 2.483 54 V HA 0.450 4.571 4.120 0.002 0.000 0.297 54 V C -0.303 175.762 176.094 -0.048 0.000 1.027 54 V CA -0.682 61.592 62.300 -0.043 0.000 0.855 54 V CB 2.205 34.007 31.823 -0.035 0.000 0.995 54 V HN 0.401 nan 8.190 nan 0.000 0.424 55 V N 3.882 123.755 119.914 -0.069 0.000 2.459 55 V HA 0.975 5.097 4.120 0.002 0.000 0.295 55 V C 0.250 176.301 176.094 -0.072 0.000 1.029 55 V CA -0.091 62.173 62.300 -0.060 0.000 0.874 55 V CB 1.477 33.267 31.823 -0.055 0.000 0.985 55 V HN 1.113 nan 8.190 nan 0.000 0.438 56 A N 2.865 125.644 122.820 -0.069 0.000 2.599 56 A HA 0.755 5.076 4.320 0.002 0.000 0.290 56 A C -0.287 177.244 177.584 -0.088 0.000 1.101 56 A CA -0.433 51.559 52.037 -0.077 0.000 0.674 56 A CB 1.496 20.448 19.000 -0.079 0.000 1.277 56 A HN 0.828 nan 8.150 nan 0.000 0.419 57 S N -0.251 115.391 115.700 -0.097 0.000 2.546 57 S HA -0.012 4.459 4.470 0.002 0.000 0.290 57 S C 1.158 175.658 174.600 -0.167 0.000 1.290 57 S CA 0.622 58.732 58.200 -0.151 0.000 1.069 57 S CB -0.410 62.720 63.200 -0.117 0.000 0.846 57 S HN 0.693 nan 8.310 nan 0.000 0.495 58 N N 2.680 121.229 118.700 -0.252 0.000 2.192 58 N HA -0.168 4.574 4.740 0.002 0.000 0.188 58 N C 0.979 176.460 175.510 -0.048 0.000 1.013 58 N CA 1.275 54.222 53.050 -0.171 0.000 0.863 58 N CB -0.131 38.236 38.487 -0.200 0.000 0.990 58 N HN 0.679 nan 8.380 nan 0.000 0.430 59 H N -0.363 118.734 119.070 0.045 0.000 2.495 59 H HA 0.040 4.597 4.556 0.002 0.000 0.287 59 H C 1.387 176.793 175.328 0.129 0.000 1.033 59 H CA 0.724 56.823 56.048 0.085 0.000 1.307 59 H CB 0.096 29.892 29.762 0.056 0.000 1.401 59 H HN 0.292 nan 8.280 nan 0.000 0.555 60 L N 0.553 121.825 121.223 0.082 0.000 2.858 60 L HA 0.095 4.436 4.340 0.002 0.000 0.251 60 L C 1.291 178.002 176.870 -0.265 0.000 1.149 60 L CA -0.077 54.681 54.840 -0.136 0.000 0.955 60 L CB 0.206 42.207 42.059 -0.096 0.000 1.289 60 L HN 0.072 nan 8.230 nan 0.000 0.542 61 I N -2.099 118.413 120.570 -0.097 0.000 2.493 61 I HA -0.229 3.942 4.170 0.002 0.000 0.254 61 I C 2.603 178.675 176.117 -0.075 0.000 1.160 61 I CA 1.301 62.553 61.300 -0.081 0.000 1.445 61 I CB -1.268 36.718 38.000 -0.025 0.000 1.086 61 I HN 0.279 nan 8.210 nan 0.000 0.433 62 H N 1.360 120.436 119.070 0.011 0.000 2.460 62 H HA -0.110 4.447 4.556 0.002 0.000 0.297 62 H C 1.147 176.480 175.328 0.010 0.000 1.103 62 H CA 1.556 57.611 56.048 0.012 0.000 1.292 62 H CB -0.488 29.284 29.762 0.017 0.000 1.376 62 H HN 0.463 nan 8.280 nan 0.000 0.531 63 E N 0.896 120.808 120.200 -0.480 0.000 2.338 63 E HA 0.002 4.354 4.350 0.002 0.000 0.197 63 E C 2.033 178.574 176.600 -0.098 0.000 1.007 63 E CA 0.424 56.678 56.400 -0.245 0.000 0.849 63 E CB 0.245 29.778 29.700 -0.279 0.000 0.774 63 E HN 0.599 nan 8.360 nan 0.000 0.506 64 L N 0.190 121.363 121.223 -0.084 0.000 2.731 64 L HA 0.170 4.511 4.340 0.002 0.000 0.240 64 L C 0.527 177.390 176.870 -0.011 0.000 1.120 64 L CA -0.396 54.419 54.840 -0.042 0.000 0.913 64 L CB 0.377 42.405 42.059 -0.052 0.000 1.213 64 L HN -0.136 nan 8.230 nan 0.000 0.515 65 D N 0.667 121.070 120.400 0.004 0.000 2.487 65 D HA 0.264 4.906 4.640 0.002 0.000 0.243 65 D C 1.332 177.644 176.300 0.020 0.000 1.154 65 D CA 1.576 55.589 54.000 0.021 0.000 0.876 65 D CB 0.759 41.585 40.800 0.043 0.000 1.161 65 D HN 0.284 nan 8.370 nan 0.000 0.478 66 G N 3.642 112.453 108.800 0.018 0.000 2.179 66 G HA2 -0.353 3.609 3.960 0.002 0.000 0.260 66 G HA3 -0.353 3.609 3.960 0.002 0.000 0.260 66 G C 1.375 176.284 174.900 0.016 0.000 0.977 66 G CA 0.466 45.577 45.100 0.017 0.000 0.641 66 G HN 0.542 nan 8.290 nan 0.000 0.533 67 R N -0.037 120.472 120.500 0.014 0.000 2.280 67 R HA 0.410 4.751 4.340 0.002 0.000 0.195 67 R C 0.989 177.304 176.300 0.025 0.000 0.935 67 R CA 1.261 57.370 56.100 0.016 0.000 1.033 67 R CB 0.348 30.654 30.300 0.009 0.000 0.964 67 R HN 0.406 nan 8.270 nan 0.000 0.489 68 T N -1.985 112.584 114.554 0.025 0.000 2.894 68 T HA 0.278 4.630 4.350 0.002 0.000 0.309 68 T C -0.342 174.374 174.700 0.026 0.000 1.208 68 T CA -0.727 61.393 62.100 0.033 0.000 1.016 68 T CB 1.234 70.130 68.868 0.048 0.000 1.192 68 T HN 0.133 nan 8.240 nan 0.000 0.491 69 N N 1.064 119.779 118.700 0.025 0.000 2.336 69 N HA 0.241 4.983 4.740 0.002 0.000 0.189 69 N C 1.000 176.523 175.510 0.021 0.000 1.113 69 N CA -0.169 52.892 53.050 0.019 0.000 0.858 69 N CB 0.353 38.848 38.487 0.014 0.000 0.970 69 N HN 0.637 nan 8.380 nan 0.000 0.471 70 G N 0.390 109.209 108.800 0.031 0.000 2.588 70 G HA2 0.129 4.090 3.960 0.002 0.000 0.278 70 G HA3 0.129 4.090 3.960 0.002 0.000 0.278 70 G C -0.150 174.766 174.900 0.026 0.000 1.307 70 G CA -0.542 44.578 45.100 0.034 0.000 1.016 70 G HN -0.005 nan 8.290 nan 0.000 0.503 71 K N 0.237 120.652 120.400 0.025 0.000 2.378 71 K HA 0.156 4.477 4.320 0.002 0.000 0.288 71 K C -0.835 175.773 176.600 0.012 0.000 1.057 71 K CA -0.396 55.900 56.287 0.016 0.000 0.971 71 K CB 1.421 33.929 32.500 0.014 0.000 0.975 71 K HN 0.112 nan 8.250 nan 0.000 0.475 72 L N 5.653 126.880 121.223 0.007 0.000 2.257 72 L HA 0.355 4.696 4.340 0.002 0.000 0.290 72 L C -0.388 176.477 176.870 -0.008 0.000 1.044 72 L CA -0.149 54.690 54.840 -0.002 0.000 0.810 72 L CB 0.458 42.517 42.059 -0.001 0.000 1.193 72 L HN 0.465 nan 8.230 nan 0.000 0.425 73 I N 4.525 125.085 120.570 -0.017 0.000 2.362 73 I HA 0.414 4.585 4.170 0.002 0.000 0.289 73 I C 0.591 176.688 176.117 -0.033 0.000 0.994 73 I CA -0.552 60.736 61.300 -0.020 0.000 1.158 73 I CB 1.637 39.626 38.000 -0.018 0.000 1.315 73 I HN 0.672 nan 8.210 nan 0.000 0.451 74 G N 7.225 116.005 108.800 -0.033 0.000 2.356 74 G HA2 0.707 4.669 3.960 0.002 0.000 0.322 74 G HA3 0.707 4.669 3.960 0.002 0.000 0.322 74 G C -0.870 173.991 174.900 -0.065 0.000 1.125 74 G CA -0.442 44.626 45.100 -0.053 0.000 0.885 74 G HN 0.457 nan 8.290 nan 0.000 0.467 75 L N 2.086 123.252 121.223 -0.095 0.000 2.362 75 L HA 0.337 4.678 4.340 0.002 0.000 0.275 75 L C 0.267 177.041 176.870 -0.160 0.000 0.998 75 L CA -0.987 53.796 54.840 -0.096 0.000 0.820 75 L CB 2.297 44.312 42.059 -0.074 0.000 1.270 75 L HN 0.446 nan 8.230 nan 0.000 0.415 76 D N 0.763 121.085 120.400 -0.130 0.000 2.117 76 D HA -0.092 4.549 4.640 0.002 0.000 0.198 76 D C 0.462 176.709 176.300 -0.089 0.000 0.982 76 D CA 1.589 55.502 54.000 -0.145 0.000 0.828 76 D CB 0.175 40.959 40.800 -0.026 0.000 0.967 76 D HN 0.350 nan 8.370 nan 0.000 0.464 77 N N 0.298 118.966 118.700 -0.052 0.000 2.491 77 N HA 0.201 4.942 4.740 0.002 0.000 0.274 77 N C -0.507 174.981 175.510 -0.037 0.000 1.023 77 N CA -0.319 52.713 53.050 -0.031 0.000 0.902 77 N CB 1.104 39.586 38.487 -0.009 0.000 1.267 77 N HN -0.130 nan 8.380 nan 0.000 0.503 81 D N 1.582 121.977 120.400 -0.008 0.000 2.190 81 D HA -0.159 4.482 4.640 0.002 0.000 0.200 81 D C 1.266 177.562 176.300 -0.007 0.000 0.992 81 D CA 0.772 54.768 54.000 -0.007 0.000 0.854 81 D CB 0.433 41.230 40.800 -0.005 0.000 0.936 81 D HN 0.404 nan 8.370 nan 0.000 0.462 82 N N 0.895 119.591 118.700 -0.006 0.000 2.171 82 N HA -0.118 4.623 4.740 0.002 0.000 0.184 82 N C 1.745 177.251 175.510 -0.006 0.000 1.021 82 N CA 0.483 53.530 53.050 -0.004 0.000 0.854 82 N CB -0.202 38.284 38.487 -0.003 0.000 0.994 82 N HN 0.384 nan 8.380 nan 0.000 0.426 83 E N 0.802 120.997 120.200 -0.008 0.000 2.072 83 E HA -0.079 4.273 4.350 0.002 0.000 0.191 83 E C 2.028 178.620 176.600 -0.013 0.000 0.985 83 E CA 0.509 56.903 56.400 -0.010 0.000 0.801 83 E CB 0.022 29.713 29.700 -0.014 0.000 0.750 83 E HN 0.259 nan 8.360 nan 0.000 0.452 84 I N 1.212 121.774 120.570 -0.014 0.000 2.091 84 I HA -0.340 3.832 4.170 0.002 0.000 0.239 84 I C 2.760 178.871 176.117 -0.010 0.000 1.061 84 I CA 1.522 62.813 61.300 -0.015 0.000 1.317 84 I CB -0.324 37.667 38.000 -0.015 0.000 1.031 84 I HN 0.093 nan 8.210 nan 0.000 0.401 85 K N 0.358 120.754 120.400 -0.008 0.000 2.063 85 K HA -0.192 4.130 4.320 0.002 0.000 0.208 85 K C 2.084 178.681 176.600 -0.004 0.000 1.048 85 K CA 2.056 58.340 56.287 -0.005 0.000 0.928 85 K CB -0.124 32.373 32.500 -0.004 0.000 0.713 85 K HN 0.247 nan 8.250 nan 0.000 0.442 86 T N 1.423 115.974 114.554 -0.005 0.000 2.708 86 T HA -0.079 4.272 4.350 0.002 0.000 0.266 86 T C 1.694 176.392 174.700 -0.005 0.000 1.037 86 T CA 1.203 63.301 62.100 -0.004 0.000 1.146 86 T CB -0.023 68.843 68.868 -0.004 0.000 0.865 86 T HN 0.185 nan 8.240 nan 0.000 0.435 87 K N 1.145 121.541 120.400 -0.007 0.000 2.097 87 K HA 0.126 4.447 4.320 0.002 0.000 0.205 87 K C 2.277 178.874 176.600 -0.006 0.000 1.050 87 K CA 0.824 57.106 56.287 -0.008 0.000 0.938 87 K CB -0.838 31.654 32.500 -0.014 0.000 0.718 87 K HN 0.352 nan 8.250 nan 0.000 0.442 88 L N 1.044 122.264 121.223 -0.006 0.000 2.017 88 L HA -0.178 4.164 4.340 0.002 0.000 0.208 88 L C 2.339 179.209 176.870 -0.001 0.000 1.073 88 L CA 1.328 56.166 54.840 -0.003 0.000 0.745 88 L CB -0.413 41.644 42.059 -0.003 0.000 0.894 88 L HN 0.240 nan 8.230 nan 0.000 0.432 89 E N 0.068 120.268 120.200 -0.001 0.000 2.097 89 E HA -0.272 4.079 4.350 0.002 0.000 0.196 89 E C 2.077 178.677 176.600 0.000 0.000 1.000 89 E CA 1.540 57.940 56.400 -0.000 0.000 0.804 89 E CB -0.125 29.575 29.700 -0.000 0.000 0.740 89 E HN 0.553 nan 8.360 nan 0.000 0.454 90 E N 0.323 120.523 120.200 -0.000 0.000 2.106 90 E HA -0.152 4.199 4.350 0.002 0.000 0.192 90 E C 2.021 178.621 176.600 0.001 0.000 0.984 90 E CA 0.857 57.257 56.400 0.001 0.000 0.806 90 E CB -0.060 29.640 29.700 0.000 0.000 0.750 90 E HN 0.223 nan 8.360 nan 0.000 0.458 91 A N 0.627 123.447 122.820 0.001 0.000 1.929 91 A HA -0.049 4.272 4.320 0.002 0.000 0.216 91 A C 2.028 179.615 177.584 0.004 0.000 1.176 91 A CA 0.894 52.932 52.037 0.003 0.000 0.628 91 A CB -0.120 18.881 19.000 0.002 0.000 0.816 91 A HN 0.116 nan 8.150 nan 0.000 0.444 92 L N -1.852 119.373 121.223 0.004 0.000 2.537 92 L HA 0.206 4.547 4.340 0.002 0.000 0.224 92 L C 1.271 178.143 176.870 0.004 0.000 1.065 92 L CA 0.032 54.875 54.840 0.004 0.000 0.860 92 L CB -0.145 41.917 42.059 0.005 0.000 1.086 92 L HN 0.155 nan 8.230 nan 0.000 0.482 93 K N 0.000 120.402 120.400 0.003 0.000 2.780 93 K HA 0.000 4.321 4.320 0.002 0.000 0.191 93 K CA 0.000 56.288 56.287 0.002 0.000 0.838 93 K CB 0.000 32.501 32.500 0.002 0.000 1.064 93 K HN 0.000 nan 8.250 nan 0.000 0.543