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 3g74_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSDTLYIKX DQAVEITKKQ VTVGDVAKLQ CKNKNITNRL KSXKLLEDTX DATA SEQUENCE XXXKRYIVSI XKIIEXADQT FQNVDIQNIG ETECVVEFKT P 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 D N 2.796 123.154 120.400 -0.070 0.000 2.304 3 D HA 0.404 5.044 4.640 0.000 0.000 0.250 3 D C -0.224 175.992 176.300 -0.139 0.000 1.107 3 D CA 0.344 54.285 54.000 -0.098 0.000 0.885 3 D CB 1.616 42.340 40.800 -0.128 0.000 1.192 3 D HN 0.579 nan 8.370 nan 0.000 0.436 4 T N 2.330 116.785 114.554 -0.165 0.000 2.749 4 T HA 0.303 4.653 4.350 0.000 0.000 0.287 4 T C -0.090 174.359 174.700 -0.419 0.000 0.970 4 T CA -0.594 61.320 62.100 -0.310 0.000 0.980 4 T CB 0.757 69.404 68.868 -0.369 0.000 0.924 4 T HN 0.077 nan 8.240 nan 0.000 0.456 5 L N 5.001 125.977 121.223 -0.412 0.000 2.282 5 L HA 0.518 4.858 4.340 0.000 0.000 0.288 5 L C -1.513 175.130 176.870 -0.379 0.000 1.033 5 L CA -0.797 53.853 54.840 -0.316 0.000 0.807 5 L CB 0.261 42.201 42.059 -0.198 0.000 1.209 5 L HN 0.549 nan 8.230 nan 0.000 0.423 6 Y N 5.892 126.173 120.300 -0.032 0.000 2.335 6 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 6 Y C -0.006 175.886 175.900 -0.014 0.000 0.987 6 Y CA -0.548 57.540 58.100 -0.019 0.000 1.140 6 Y CB 1.062 39.511 38.460 -0.018 0.000 1.173 6 Y HN 0.387 nan 8.280 nan 0.000 0.486 7 I N 4.029 124.670 120.570 0.118 0.000 2.406 7 I HA 0.471 4.641 4.170 0.000 0.000 0.290 7 I C -0.308 175.848 176.117 0.066 0.000 0.999 7 I CA -0.918 60.426 61.300 0.074 0.000 1.124 7 I CB 1.932 39.958 38.000 0.043 0.000 1.289 7 I HN 0.546 nan 8.210 nan 0.000 0.441 11 Q N -0.289 119.507 119.800 -0.006 0.000 2.123 11 Q HA 0.356 4.696 4.340 0.000 0.000 0.196 11 Q C -0.160 175.833 176.000 -0.012 0.000 0.958 11 Q CA 1.021 56.820 55.803 -0.006 0.000 0.841 11 Q CB 0.405 29.139 28.738 -0.006 0.000 0.915 11 Q HN 0.492 nan 8.270 nan 0.000 0.455 12 A N -0.448 122.361 122.820 -0.017 0.000 2.539 12 A HA 0.691 5.011 4.320 0.000 0.000 0.296 12 A C -1.667 175.896 177.584 -0.035 0.000 1.073 12 A CA -0.555 51.466 52.037 -0.027 0.000 0.700 12 A CB 2.395 21.379 19.000 -0.026 0.000 1.296 12 A HN 0.062 nan 8.150 nan 0.000 0.405 13 V N 0.851 120.732 119.914 -0.055 0.000 2.777 13 V HA 0.423 4.543 4.120 0.000 0.000 0.306 13 V C -0.725 175.312 176.094 -0.096 0.000 1.112 13 V CA -0.393 61.867 62.300 -0.067 0.000 0.917 13 V CB 1.958 33.740 31.823 -0.069 0.000 1.018 13 V HN 1.018 nan 8.190 nan 0.000 0.426 14 E N 4.832 124.987 120.200 -0.075 0.000 2.174 14 E HA 0.581 4.931 4.350 0.000 0.000 0.282 14 E C -1.319 175.231 176.600 -0.083 0.000 0.992 14 E CA -0.467 55.886 56.400 -0.077 0.000 0.803 14 E CB 1.174 30.851 29.700 -0.037 0.000 1.090 14 E HN 0.429 nan 8.360 nan 0.000 0.396 15 I N 3.840 124.339 120.570 -0.119 0.000 2.533 15 I HA 0.069 4.239 4.170 0.000 0.000 0.290 15 I C 1.070 177.217 176.117 0.051 0.000 1.056 15 I CA -0.248 61.001 61.300 -0.086 0.000 1.057 15 I CB 1.772 39.621 38.000 -0.251 0.000 1.240 15 I HN 0.733 nan 8.210 nan 0.000 0.423 16 T N 3.505 118.111 114.554 0.086 0.000 3.037 16 T HA 0.194 4.544 4.350 0.000 0.000 0.252 16 T C 0.877 175.673 174.700 0.161 0.000 1.073 16 T CA 0.236 62.409 62.100 0.122 0.000 1.091 16 T CB 0.249 69.160 68.868 0.071 0.000 0.935 16 T HN 0.453 nan 8.240 nan 0.000 0.488 17 K N 1.747 122.244 120.400 0.162 0.000 2.285 17 K HA 0.100 4.420 4.320 0.000 0.000 0.255 17 K C 1.587 178.298 176.600 0.185 0.000 1.000 17 K CA -0.252 56.125 56.287 0.150 0.000 0.887 17 K CB 0.462 33.040 32.500 0.130 0.000 0.997 17 K HN 0.185 nan 8.250 nan 0.000 0.510 18 K N 1.173 121.632 120.400 0.098 0.000 2.062 18 K HA -0.110 4.210 4.320 0.000 0.000 0.205 18 K C 0.356 176.994 176.600 0.064 0.000 1.051 18 K CA 1.422 57.731 56.287 0.037 0.000 0.941 18 K CB -0.040 32.463 32.500 0.005 0.000 0.719 18 K HN 0.466 nan 8.250 nan 0.000 0.440 19 Q N 0.366 120.231 119.800 0.108 0.000 2.345 19 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 19 Q C -1.661 174.439 176.000 0.166 0.000 1.054 19 Q CA -0.637 55.241 55.803 0.125 0.000 0.835 19 Q CB 3.034 31.807 28.738 0.058 0.000 1.339 19 Q HN 0.076 nan 8.270 nan 0.000 0.447 20 V N 2.578 122.600 119.914 0.179 0.000 2.398 20 V HA 0.694 4.814 4.120 0.000 0.000 0.286 20 V C -0.641 175.487 176.094 0.058 0.000 1.026 20 V CA -0.054 62.303 62.300 0.096 0.000 0.868 20 V CB 1.256 33.113 31.823 0.057 0.000 0.982 20 V HN 0.958 nan 8.190 nan 0.000 0.443 21 T N 3.033 117.609 114.554 0.038 0.000 2.948 21 T HA 0.441 4.791 4.350 0.000 0.000 0.285 21 T C 1.142 175.857 174.700 0.025 0.000 1.019 21 T CA -0.123 61.996 62.100 0.031 0.000 1.013 21 T CB 1.530 70.417 68.868 0.031 0.000 1.117 21 T HN 0.393 nan 8.240 nan 0.000 0.533 22 V N 1.515 121.447 119.914 0.029 0.000 2.370 22 V HA -0.120 4.000 4.120 0.000 0.000 0.252 22 V C 2.854 178.964 176.094 0.027 0.000 1.068 22 V CA 2.509 64.828 62.300 0.031 0.000 1.061 22 V CB -1.553 30.296 31.823 0.044 0.000 0.656 22 V HN 1.115 nan 8.190 nan 0.000 0.455 23 G N -0.518 108.299 108.800 0.028 0.000 2.422 23 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 23 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 23 G C 1.124 176.033 174.900 0.015 0.000 1.140 23 G CA 0.738 45.852 45.100 0.024 0.000 0.775 23 G HN 0.525 nan 8.290 nan 0.000 0.545 24 D N -0.141 120.266 120.400 0.011 0.000 2.384 24 D HA -0.017 4.623 4.640 0.000 0.000 0.222 24 D C 1.989 178.283 176.300 -0.010 0.000 0.976 24 D CA 0.389 54.389 54.000 -0.001 0.000 0.915 24 D CB 0.617 41.414 40.800 -0.005 0.000 0.896 24 D HN 0.270 nan 8.370 nan 0.000 0.523 25 V N -0.764 119.149 119.914 -0.002 0.000 3.562 25 V HA 0.395 4.515 4.120 0.000 0.000 0.270 25 V C 0.139 176.234 176.094 0.003 0.000 1.418 25 V CA 0.416 62.712 62.300 -0.006 0.000 1.033 25 V CB 0.989 32.810 31.823 -0.003 0.000 0.820 25 V HN 0.156 nan 8.190 nan 0.000 0.441 26 A N -0.016 122.811 122.820 0.011 0.000 2.574 26 A HA 0.767 5.087 4.320 0.000 0.000 0.297 26 A C -1.211 176.384 177.584 0.019 0.000 1.062 26 A CA -0.641 51.406 52.037 0.016 0.000 0.686 26 A CB 1.584 20.598 19.000 0.023 0.000 1.285 26 A HN 0.039 nan 8.150 nan 0.000 0.403 27 K N 0.502 120.913 120.400 0.019 0.000 2.218 27 K HA 0.716 5.036 4.320 0.000 0.000 0.276 27 K C -0.836 175.784 176.600 0.033 0.000 1.022 27 K CA 0.249 56.549 56.287 0.021 0.000 0.946 27 K CB 0.677 33.186 32.500 0.014 0.000 1.000 27 K HN 0.556 nan 8.250 nan 0.000 0.468 28 L N 1.952 123.196 121.223 0.034 0.000 2.341 28 L HA 0.540 4.881 4.340 0.000 0.000 0.267 28 L C -0.801 176.102 176.870 0.056 0.000 1.009 28 L CA -1.191 53.678 54.840 0.047 0.000 0.819 28 L CB 2.048 44.128 42.059 0.035 0.000 1.323 28 L HN 0.429 nan 8.230 nan 0.000 0.425 29 Q N 1.830 121.689 119.800 0.099 0.000 2.271 29 Q HA 0.557 4.897 4.340 0.000 0.000 0.268 29 Q C -1.737 174.358 176.000 0.157 0.000 1.021 29 Q CA -0.360 55.514 55.803 0.118 0.000 0.802 29 Q CB 2.116 30.920 28.738 0.110 0.000 1.282 29 Q HN 0.720 nan 8.270 nan 0.000 0.431 30 C N 4.678 124.023 119.300 0.074 0.000 2.686 30 C HA 0.512 4.972 4.460 0.000 0.000 0.318 30 C C 1.227 176.235 174.990 0.031 0.000 1.160 30 C CA -0.539 58.505 59.018 0.043 0.000 1.396 30 C CB 1.410 29.110 27.740 -0.066 0.000 1.924 30 C HN 1.143 nan 8.230 nan 0.000 0.471 31 K N 2.119 122.545 120.400 0.043 0.000 2.089 31 K HA -0.186 4.134 4.320 0.000 0.000 0.210 31 K C 0.710 177.305 176.600 -0.007 0.000 1.048 31 K CA 1.575 57.875 56.287 0.021 0.000 0.926 31 K CB -0.106 32.410 32.500 0.026 0.000 0.714 31 K HN 0.705 nan 8.250 nan 0.000 0.448 32 N N 1.153 119.833 118.700 -0.034 0.000 2.415 32 N HA 0.008 4.748 4.740 0.000 0.000 0.246 32 N C -0.100 175.376 175.510 -0.058 0.000 1.078 32 N CA 0.192 53.214 53.050 -0.048 0.000 0.942 32 N CB 1.194 39.639 38.487 -0.070 0.000 1.140 32 N HN -0.102 nan 8.380 nan 0.000 0.501 33 K N 2.007 122.389 120.400 -0.031 0.000 2.362 33 K HA 0.097 4.417 4.320 0.000 0.000 0.200 33 K C 1.096 177.683 176.600 -0.022 0.000 1.046 33 K CA 0.564 56.837 56.287 -0.022 0.000 0.952 33 K CB 0.079 32.575 32.500 -0.005 0.000 0.753 33 K HN 0.532 nan 8.250 nan 0.000 0.466 34 N N 0.451 119.136 118.700 -0.024 0.000 2.309 34 N HA -0.119 4.621 4.740 0.000 0.000 0.182 34 N C 1.315 176.818 175.510 -0.011 0.000 1.018 34 N CA 0.902 53.956 53.050 0.007 0.000 0.876 34 N CB -0.016 38.487 38.487 0.027 0.000 0.972 34 N HN 0.097 nan 8.380 nan 0.000 0.434 35 I N 1.498 121.970 120.570 -0.163 0.000 2.133 35 I HA -0.186 3.984 4.170 0.000 0.000 0.238 35 I C 2.642 178.641 176.117 -0.195 0.000 1.074 35 I CA 1.479 62.506 61.300 -0.454 0.000 1.342 35 I CB -1.896 35.755 38.000 -0.582 0.000 1.053 35 I HN 0.197 nan 8.210 nan 0.000 0.404 36 T N -0.585 113.908 114.554 -0.102 0.000 2.821 36 T HA -0.167 4.183 4.350 0.000 0.000 0.267 36 T C 1.813 176.534 174.700 0.036 0.000 1.046 36 T CA 1.363 63.452 62.100 -0.018 0.000 1.139 36 T CB -0.715 68.146 68.868 -0.012 0.000 0.871 36 T HN 0.292 nan 8.240 nan 0.000 0.454 37 N N 1.697 120.418 118.700 0.035 0.000 2.069 37 N HA -0.207 4.533 4.740 0.000 0.000 0.191 37 N C 2.189 177.752 175.510 0.087 0.000 1.031 37 N CA 1.691 54.773 53.050 0.052 0.000 0.852 37 N CB -0.281 38.231 38.487 0.042 0.000 1.018 37 N HN 0.350 nan 8.380 nan 0.000 0.423 38 R N 0.692 121.279 120.500 0.145 0.000 2.070 38 R HA -0.042 4.298 4.340 0.000 0.000 0.233 38 R C 2.380 178.791 176.300 0.185 0.000 1.137 38 R CA 1.186 57.401 56.100 0.192 0.000 0.945 38 R CB -1.035 29.474 30.300 0.348 0.000 0.845 38 R HN 0.291 nan 8.270 nan 0.000 0.430 39 L N 0.987 122.368 121.223 0.263 0.000 2.141 39 L HA -0.041 4.299 4.340 0.000 0.000 0.209 39 L C 2.055 178.990 176.870 0.108 0.000 1.094 39 L CA 1.797 56.762 54.840 0.208 0.000 0.763 39 L CB -0.475 41.734 42.059 0.251 0.000 0.908 39 L HN 0.194 nan 8.230 nan 0.000 0.437 40 K N -0.861 119.589 120.400 0.083 0.000 2.059 40 K HA -0.128 4.192 4.320 0.000 0.000 0.212 40 K C 0.936 177.565 176.600 0.048 0.000 1.050 40 K CA 1.444 57.764 56.287 0.055 0.000 0.927 40 K CB -0.095 32.431 32.500 0.044 0.000 0.714 40 K HN 0.376 nan 8.250 nan 0.000 0.447 44 L N 2.038 123.271 121.223 0.018 0.000 2.425 44 L HA 0.318 4.658 4.340 0.000 0.000 0.215 44 L C -0.229 176.644 176.870 0.006 0.000 1.065 44 L CA 1.035 55.885 54.840 0.016 0.000 0.842 44 L CB 0.150 42.225 42.059 0.026 0.000 1.033 44 L HN 0.662 nan 8.230 nan 0.000 0.474 45 L N -3.885 117.346 121.223 0.014 0.000 3.055 45 L HA 0.457 4.798 4.340 0.000 0.000 0.260 45 L C -0.995 175.890 176.870 0.025 0.000 0.986 45 L CA -0.838 53.992 54.840 -0.016 0.000 1.009 45 L CB 0.934 42.963 42.059 -0.050 0.000 1.508 45 L HN -0.188 nan 8.230 nan 0.000 0.407 46 E N 0.851 121.016 120.200 -0.058 0.000 2.266 46 E HA 0.236 4.586 4.350 0.000 0.000 0.268 46 E C -0.670 175.759 176.600 -0.285 0.000 0.879 46 E CA -0.408 55.939 56.400 -0.089 0.000 0.762 46 E CB 2.274 31.924 29.700 -0.083 0.000 1.199 46 E HN 0.809 nan 8.360 nan 0.000 0.422 47 D N 2.989 123.102 120.400 -0.477 0.000 2.120 47 D HA -0.153 4.487 4.640 0.000 0.000 0.191 47 D C 0.758 176.748 176.300 -0.516 0.000 0.994 47 D CA 1.683 55.081 54.000 -1.003 0.000 0.838 47 D CB -0.282 39.961 40.800 -0.929 0.000 0.976 47 D HN 0.518 nan 8.370 nan 0.000 0.447 54 R N 0.217 120.534 120.500 -0.304 0.000 2.725 54 R HA 0.628 4.968 4.340 0.000 0.000 0.277 54 R C -1.756 174.166 176.300 -0.631 0.000 0.987 54 R CA -0.692 55.246 56.100 -0.270 0.000 0.901 54 R CB 1.346 31.563 30.300 -0.138 0.000 1.207 54 R HN 0.019 nan 8.270 nan 0.000 0.463 55 Y N 2.373 122.713 120.300 0.067 0.000 2.421 55 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 55 Y C 0.213 176.126 175.900 0.021 0.000 0.996 55 Y CA -1.119 57.021 58.100 0.067 0.000 1.046 55 Y CB 2.169 40.705 38.460 0.127 0.000 1.226 55 Y HN 0.682 nan 8.280 nan 0.000 0.445 56 I N 2.036 122.690 120.570 0.139 0.000 2.440 56 I HA 0.755 4.925 4.170 0.000 0.000 0.294 56 I C -1.380 174.789 176.117 0.087 0.000 0.995 56 I CA -0.620 60.727 61.300 0.077 0.000 1.306 56 I CB 1.022 39.045 38.000 0.039 0.000 1.407 56 I HN 0.334 nan 8.210 nan 0.000 0.501 57 V N 6.004 125.952 119.914 0.057 0.000 2.459 57 V HA 0.342 4.463 4.120 0.000 0.000 0.295 57 V C 0.220 176.334 176.094 0.033 0.000 1.029 57 V CA -0.416 61.913 62.300 0.047 0.000 0.874 57 V CB 1.536 33.381 31.823 0.037 0.000 0.985 57 V HN 0.885 nan 8.190 nan 0.000 0.438 58 S N 4.272 119.992 115.700 0.032 0.000 2.554 58 S HA 0.535 5.005 4.470 0.000 0.000 0.278 58 S C -0.062 174.552 174.600 0.023 0.000 1.242 58 S CA -0.480 57.736 58.200 0.025 0.000 1.051 58 S CB 0.876 64.091 63.200 0.024 0.000 0.986 58 S HN 0.554 nan 8.310 nan 0.000 0.502 62 I N 1.952 122.538 120.570 0.026 0.000 2.286 62 I HA -0.168 4.002 4.170 0.000 0.000 0.248 62 I C 2.032 178.174 176.117 0.041 0.000 1.115 62 I CA 1.490 62.810 61.300 0.034 0.000 1.392 62 I CB -0.244 37.778 38.000 0.037 0.000 1.065 62 I HN 0.184 nan 8.210 nan 0.000 0.418 63 I N 0.251 120.841 120.570 0.034 0.000 2.252 63 I HA -0.204 3.966 4.170 0.000 0.000 0.245 63 I C 1.721 177.857 176.117 0.033 0.000 1.102 63 I CA 0.678 61.998 61.300 0.035 0.000 1.385 63 I CB -0.371 37.642 38.000 0.023 0.000 1.064 63 I HN 0.299 nan 8.210 nan 0.000 0.414 67 D N 0.712 121.164 120.400 0.085 0.000 2.178 67 D HA -0.071 4.569 4.640 0.000 0.000 0.202 67 D C 1.871 178.179 176.300 0.013 0.000 0.974 67 D CA 1.415 55.450 54.000 0.059 0.000 0.841 67 D CB -0.043 40.777 40.800 0.033 0.000 0.953 67 D HN 0.687 nan 8.370 nan 0.000 0.478 68 Q N -0.616 119.168 119.800 -0.028 0.000 2.331 68 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 68 Q C 1.531 177.448 176.000 -0.137 0.000 0.944 68 Q CA 0.851 56.616 55.803 -0.064 0.000 0.892 68 Q CB 0.338 29.040 28.738 -0.060 0.000 0.983 68 Q HN 0.186 nan 8.270 nan 0.000 0.482 69 T N -0.169 114.230 114.554 -0.258 0.000 3.031 69 T HA 0.099 4.449 4.350 0.000 0.000 0.254 69 T C -0.066 174.305 174.700 -0.549 0.000 1.060 69 T CA 0.523 62.303 62.100 -0.533 0.000 1.135 69 T CB 0.171 68.487 68.868 -0.920 0.000 0.896 69 T HN -0.048 nan 8.240 nan 0.000 0.472 70 F N 0.792 120.736 119.950 -0.009 0.000 2.538 70 F HA 0.592 5.119 4.527 0.000 0.000 0.325 70 F C 1.075 176.868 175.800 -0.012 0.000 1.066 70 F CA -1.418 56.576 58.000 -0.011 0.000 0.946 70 F CB 1.744 40.736 39.000 -0.014 0.000 1.199 70 F HN -0.304 nan 8.300 nan 0.000 0.473 71 Q N 0.637 120.567 119.800 0.218 0.000 2.084 71 Q HA 0.168 4.508 4.340 0.000 0.000 0.194 71 Q C -0.108 175.934 176.000 0.070 0.000 0.969 71 Q CA 1.499 57.364 55.803 0.104 0.000 0.829 71 Q CB 0.175 28.959 28.738 0.076 0.000 0.904 71 Q HN 0.444 nan 8.270 nan 0.000 0.464 72 N N -0.216 118.515 118.700 0.053 0.000 2.765 72 N HA 0.251 4.991 4.740 0.000 0.000 0.277 72 N C -1.784 173.716 175.510 -0.016 0.000 1.750 72 N CA 0.012 53.070 53.050 0.014 0.000 0.827 72 N CB 1.842 40.331 38.487 0.003 0.000 1.200 72 N HN -0.112 nan 8.380 nan 0.000 0.494 73 V N 1.632 121.540 119.914 -0.010 0.000 2.419 73 V HA 0.241 4.361 4.120 0.000 0.000 0.287 73 V C -0.840 175.224 176.094 -0.049 0.000 1.017 73 V CA -0.912 61.350 62.300 -0.062 0.000 0.844 73 V CB 1.633 33.401 31.823 -0.090 0.000 1.011 73 V HN 0.328 nan 8.190 nan 0.000 0.429 74 D N 4.597 124.948 120.400 -0.082 0.000 2.181 74 D HA 0.668 5.308 4.640 0.000 0.000 0.248 74 D C -0.372 175.851 176.300 -0.130 0.000 1.020 74 D CA -0.499 53.453 54.000 -0.079 0.000 0.891 74 D CB 1.833 42.593 40.800 -0.067 0.000 1.187 74 D HN 0.343 nan 8.370 nan 0.000 0.443 75 I N 0.253 120.763 120.570 -0.099 0.000 2.460 75 I HA 0.329 4.499 4.170 0.000 0.000 0.298 75 I C -0.374 175.677 176.117 -0.110 0.000 0.989 75 I CA -0.959 60.272 61.300 -0.115 0.000 1.173 75 I CB 1.823 39.792 38.000 -0.053 0.000 1.338 75 I HN 0.358 nan 8.210 nan 0.000 0.456 76 Q N 5.564 125.282 119.800 -0.136 0.000 2.320 76 Q HA 0.246 4.586 4.340 0.000 0.000 0.268 76 Q C -0.994 175.021 176.000 0.026 0.000 1.023 76 Q CA -0.512 55.256 55.803 -0.058 0.000 0.744 76 Q CB 1.428 30.112 28.738 -0.091 0.000 1.246 76 Q HN 0.600 nan 8.270 nan 0.000 0.462 77 N N 5.789 124.508 118.700 0.033 0.000 2.406 77 N HA 0.096 4.837 4.740 0.000 0.000 0.251 77 N C 0.253 175.798 175.510 0.058 0.000 1.069 77 N CA -0.055 53.021 53.050 0.043 0.000 0.947 77 N CB 0.672 39.175 38.487 0.027 0.000 1.111 77 N HN 0.678 nan 8.380 nan 0.000 0.497 78 I N 2.181 122.793 120.570 0.070 0.000 3.645 78 I HA 0.149 4.319 4.170 0.000 0.000 0.300 78 I C 1.494 177.632 176.117 0.035 0.000 1.260 78 I CA 0.442 61.778 61.300 0.059 0.000 1.365 78 I CB -0.676 37.364 38.000 0.066 0.000 1.077 78 I HN 0.458 nan 8.210 nan 0.000 0.439 79 G N 0.410 109.229 108.800 0.032 0.000 3.175 79 G HA2 0.328 4.288 3.960 0.000 0.000 0.153 79 G HA3 0.328 4.288 3.960 0.000 0.000 0.153 79 G C -0.088 174.822 174.900 0.017 0.000 1.216 79 G CA -0.233 44.880 45.100 0.021 0.000 0.943 79 G HN -0.001 nan 8.290 nan 0.000 0.611 80 E N -0.107 120.101 120.200 0.014 0.000 2.410 80 E HA 0.186 4.536 4.350 0.000 0.000 0.255 80 E C 1.171 177.779 176.600 0.014 0.000 1.194 80 E CA 0.618 57.025 56.400 0.011 0.000 0.955 80 E CB 0.982 30.687 29.700 0.008 0.000 0.988 80 E HN 0.561 nan 8.360 nan 0.000 0.461 81 T N -2.809 111.752 114.554 0.013 0.000 2.971 81 T HA 0.137 4.487 4.350 0.000 0.000 0.252 81 T C 0.247 174.955 174.700 0.014 0.000 1.022 81 T CA -0.165 61.944 62.100 0.014 0.000 0.980 81 T CB 0.557 69.433 68.868 0.013 0.000 1.044 81 T HN 0.168 nan 8.240 nan 0.000 0.501 82 E N 0.213 120.421 120.200 0.012 0.000 2.314 82 E HA 0.566 4.916 4.350 0.000 0.000 0.272 82 E C -1.616 174.989 176.600 0.009 0.000 0.884 82 E CA -0.668 55.740 56.400 0.013 0.000 0.753 82 E CB 2.105 31.812 29.700 0.011 0.000 1.213 82 E HN 0.226 nan 8.360 nan 0.000 0.432 83 C N 2.006 121.313 119.300 0.011 0.000 2.551 83 C HA 0.491 4.951 4.460 0.000 0.000 0.332 83 C C -0.924 174.068 174.990 0.003 0.000 1.139 83 C CA -0.409 58.611 59.018 0.004 0.000 1.328 83 C CB 0.355 28.097 27.740 0.003 0.000 1.903 83 C HN 0.487 nan 8.230 nan 0.000 0.459 84 V N 6.829 126.737 119.914 -0.010 0.000 2.368 84 V HA 0.341 4.461 4.120 0.000 0.000 0.266 84 V C 0.225 176.294 176.094 -0.042 0.000 1.045 84 V CA -0.306 61.983 62.300 -0.018 0.000 0.899 84 V CB 0.934 32.741 31.823 -0.026 0.000 1.006 84 V HN 0.690 nan 8.190 nan 0.000 0.470 85 V N 4.755 124.641 119.914 -0.046 0.000 2.406 85 V HA 0.363 4.483 4.120 0.000 0.000 0.272 85 V C 0.178 176.173 176.094 -0.164 0.000 1.043 85 V CA -0.339 61.882 62.300 -0.131 0.000 0.915 85 V CB 1.355 33.080 31.823 -0.164 0.000 0.988 85 V HN 0.967 nan 8.190 nan 0.000 0.466 86 E N 3.827 123.907 120.200 -0.200 0.000 2.165 86 E HA 0.473 4.823 4.350 0.000 0.000 0.266 86 E C -1.330 175.166 176.600 -0.174 0.000 0.889 86 E CA -0.683 55.637 56.400 -0.132 0.000 0.756 86 E CB 1.043 30.707 29.700 -0.060 0.000 1.131 86 E HN 0.522 nan 8.360 nan 0.000 0.411 87 F N 3.804 123.789 119.950 0.059 0.000 2.467 87 F HA 0.199 4.726 4.527 0.000 0.000 0.362 87 F C 1.215 177.036 175.800 0.035 0.000 1.090 87 F CA -0.073 57.964 58.000 0.061 0.000 1.202 87 F CB 0.660 39.716 39.000 0.093 0.000 1.113 87 F HN 0.309 nan 8.300 nan 0.000 0.541 88 K N 0.606 121.116 120.400 0.184 0.000 2.863 88 K HA 0.154 4.474 4.320 0.000 0.000 0.304 88 K C 0.728 177.405 176.600 0.128 0.000 1.015 88 K CA 0.273 56.631 56.287 0.118 0.000 1.093 88 K CB 0.741 33.282 32.500 0.069 0.000 1.345 88 K HN 0.584 nan 8.250 nan 0.000 0.500 89 T N 1.101 115.704 114.554 0.082 0.000 4.290 89 T HA -0.064 4.286 4.350 0.000 0.000 0.334 89 T C -2.344 172.386 174.700 0.050 0.000 0.761 89 T CA 0.085 62.222 62.100 0.062 0.000 1.950 89 T CB -1.149 67.757 68.868 0.064 0.000 1.898 89 T HN 0.499 nan 8.240 nan 0.000 0.906 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.121 63.100 0.035 0.000 0.800 90 P CB 0.000 31.721 31.700 0.036 0.000 0.726