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 3ogf_1_C DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDP HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD PHIQFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.324 177.300 0.039 0.000 1.155 11 P CA 0.000 63.114 63.100 0.023 0.000 0.800 11 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 12 V N -0.527 119.433 119.914 0.076 0.000 3.040 12 V HA 0.774 4.896 4.120 0.003 0.000 0.312 12 V C -0.848 175.336 176.094 0.151 0.000 1.115 12 V CA -0.973 61.379 62.300 0.088 0.000 0.998 12 V CB 2.233 34.097 31.823 0.068 0.000 1.042 12 V HN 0.405 nan 8.190 nan 0.000 0.433 13 L N 2.661 123.967 121.223 0.137 0.000 2.317 13 L HA 0.593 4.934 4.340 0.003 0.000 0.281 13 L C -0.677 176.300 176.870 0.178 0.000 1.024 13 L CA -0.590 54.374 54.840 0.207 0.000 0.810 13 L CB 1.713 43.880 42.059 0.179 0.000 1.240 13 L HN 0.511 nan 8.230 nan 0.000 0.427 14 L N 3.878 125.204 121.223 0.170 0.000 2.297 14 L HA 0.434 4.775 4.340 0.003 0.000 0.277 14 L C -0.139 176.767 176.870 0.060 0.000 1.040 14 L CA -0.250 54.592 54.840 0.003 0.000 0.867 14 L CB 0.963 42.858 42.059 -0.274 0.000 1.244 14 L HN 0.559 nan 8.230 nan 0.000 0.433 15 K N 1.575 121.986 120.400 0.019 0.000 2.159 15 K HA 0.306 4.627 4.320 0.003 0.000 0.266 15 K C -0.040 176.470 176.600 -0.150 0.000 0.975 15 K CA -0.386 55.806 56.287 -0.159 0.000 0.865 15 K CB 1.763 34.058 32.500 -0.342 0.000 1.087 15 K HN 0.311 nan 8.250 nan 0.000 0.446 16 S N 3.125 118.723 115.700 -0.170 0.000 3.036 16 S HA 0.011 4.482 4.470 0.003 0.000 0.301 16 S C 1.195 175.719 174.600 -0.127 0.000 1.205 16 S CA -0.209 57.922 58.200 -0.116 0.000 0.999 16 S CB -0.279 62.870 63.200 -0.085 0.000 1.337 16 S HN 0.809 nan 8.310 nan 0.000 0.515 17 T N 2.258 116.748 114.554 -0.107 0.000 2.668 17 T HA -0.313 4.038 4.350 0.003 0.000 0.265 17 T C 1.502 176.156 174.700 -0.077 0.000 1.041 17 T CA 1.987 64.032 62.100 -0.091 0.000 1.160 17 T CB -0.840 67.993 68.868 -0.058 0.000 0.857 17 T HN 0.645 nan 8.240 nan 0.000 0.455 18 E N 1.859 122.024 120.200 -0.060 0.000 2.037 18 E HA -0.215 4.136 4.350 0.003 0.000 0.214 18 E C 2.470 179.041 176.600 -0.049 0.000 1.041 18 E CA 2.929 59.302 56.400 -0.045 0.000 0.872 18 E CB -0.962 28.717 29.700 -0.036 0.000 0.785 18 E HN 0.817 nan 8.360 nan 0.000 0.476 19 T N -3.515 111.005 114.554 -0.056 0.000 3.088 19 T HA 0.200 4.552 4.350 0.003 0.000 0.259 19 T C 1.434 176.092 174.700 -0.070 0.000 1.122 19 T CA 0.773 62.843 62.100 -0.050 0.000 1.095 19 T CB -0.181 68.663 68.868 -0.040 0.000 0.930 19 T HN 0.610 nan 8.240 nan 0.000 0.508 20 G N 1.047 109.778 108.800 -0.115 0.000 2.160 20 G HA2 -0.219 3.743 3.960 0.003 0.000 0.244 20 G HA3 -0.219 3.743 3.960 0.003 0.000 0.244 20 G C -0.329 174.424 174.900 -0.244 0.000 1.022 20 G CA 0.012 45.009 45.100 -0.172 0.000 0.741 20 G HN 0.691 nan 8.290 nan 0.000 0.508 21 Q N -1.008 118.659 119.800 -0.222 0.000 2.235 21 Q HA 0.640 4.982 4.340 0.003 0.000 0.256 21 Q C -0.580 175.269 176.000 -0.251 0.000 0.951 21 Q CA -0.779 54.929 55.803 -0.159 0.000 0.890 21 Q CB 1.261 29.973 28.738 -0.044 0.000 1.279 21 Q HN 0.403 nan 8.270 nan 0.000 0.444 22 Y N 0.602 120.924 120.300 0.036 0.000 2.387 22 Y HA 0.234 4.784 4.550 0.000 0.000 0.330 22 Y C 0.114 176.062 175.900 0.080 0.000 1.133 22 Y CA -0.931 57.203 58.100 0.057 0.000 1.152 22 Y CB 0.858 39.362 38.460 0.073 0.000 1.215 22 Y HN 0.359 nan 8.280 nan 0.000 0.466 23 L N 4.012 125.385 121.223 0.250 0.000 2.439 23 L HA 0.377 4.718 4.340 0.003 0.000 0.269 23 L C -0.237 176.864 176.870 0.384 0.000 1.179 23 L CA 0.150 55.123 54.840 0.223 0.000 0.828 23 L CB 0.958 43.051 42.059 0.055 0.000 1.106 23 L HN 0.839 nan 8.230 nan 0.000 0.467 24 R N 4.583 125.260 120.500 0.295 0.000 2.548 24 R HA 0.501 4.842 4.340 0.003 0.000 0.280 24 R C -1.570 174.821 176.300 0.152 0.000 1.061 24 R CA -0.636 55.591 56.100 0.212 0.000 0.915 24 R CB 1.446 31.823 30.300 0.128 0.000 1.210 24 R HN 0.618 nan 8.270 nan 0.000 0.442 25 I N 4.484 125.100 120.570 0.076 0.000 2.330 25 I HA 0.254 4.426 4.170 0.003 0.000 0.286 25 I C -0.185 175.914 176.117 -0.030 0.000 1.025 25 I CA -0.983 60.340 61.300 0.038 0.000 1.197 25 I CB 1.313 39.332 38.000 0.033 0.000 1.358 25 I HN 0.502 nan 8.210 nan 0.000 0.467 26 N N 7.922 126.579 118.700 -0.073 0.000 2.482 26 N HA 0.151 4.892 4.740 0.003 0.000 0.260 26 N C -1.673 173.764 175.510 -0.121 0.000 1.236 26 N CA -1.316 51.622 53.050 -0.186 0.000 0.938 26 N CB 0.743 39.138 38.487 -0.153 0.000 1.128 26 N HN 0.245 nan 8.380 nan 0.000 0.448 27 P HA -0.174 nan 4.420 nan 0.000 0.216 27 P C 0.517 177.796 177.300 -0.034 0.000 1.154 27 P CA 1.488 64.555 63.100 -0.056 0.000 0.865 27 P CB 0.073 31.741 31.700 -0.054 0.000 0.789 28 D N -2.025 118.350 120.400 -0.042 0.000 2.392 28 D HA 0.012 4.654 4.640 0.003 0.000 0.228 28 D C 1.434 177.729 176.300 -0.008 0.000 1.003 28 D CA 1.082 55.069 54.000 -0.021 0.000 0.917 28 D CB -1.054 39.731 40.800 -0.024 0.000 0.890 28 D HN 0.308 nan 8.370 nan 0.000 0.532 29 G N -0.315 108.481 108.800 -0.008 0.000 2.176 29 G HA2 -0.249 3.713 3.960 0.003 0.000 0.232 29 G HA3 -0.249 3.713 3.960 0.003 0.000 0.232 29 G C 0.475 175.385 174.900 0.016 0.000 0.986 29 G CA 0.307 45.414 45.100 0.012 0.000 0.643 29 G HN 0.803 nan 8.290 nan 0.000 0.522 30 T N -1.228 113.326 114.554 0.001 0.000 2.899 30 T HA 0.629 4.980 4.350 0.003 0.000 0.295 30 T C 0.008 174.717 174.700 0.016 0.000 1.033 30 T CA -0.059 62.045 62.100 0.006 0.000 1.084 30 T CB 2.526 71.390 68.868 -0.006 0.000 0.979 30 T HN 0.904 nan 8.240 nan 0.000 0.532 31 V N 3.902 123.835 119.914 0.031 0.000 2.588 31 V HA 0.622 4.743 4.120 0.003 0.000 0.304 31 V C -0.756 175.365 176.094 0.045 0.000 1.042 31 V CA -0.743 61.588 62.300 0.052 0.000 0.877 31 V CB 1.567 33.435 31.823 0.074 0.000 0.996 31 V HN 1.222 nan 8.190 nan 0.000 0.425 32 D N 2.785 123.217 120.400 0.052 0.000 2.752 32 D HA 0.626 5.268 4.640 0.003 0.000 0.313 32 D C -0.262 176.078 176.300 0.066 0.000 1.225 32 D CA -0.512 53.516 54.000 0.046 0.000 0.976 32 D CB 1.860 42.678 40.800 0.029 0.000 1.443 32 D HN 0.692 nan 8.370 nan 0.000 0.515 33 G N -1.360 107.474 108.800 0.056 0.000 2.461 33 G HA2 0.528 4.490 3.960 0.003 0.000 0.323 33 G HA3 0.528 4.490 3.960 0.003 0.000 0.323 33 G C -1.047 173.897 174.900 0.074 0.000 1.229 33 G CA -0.497 44.645 45.100 0.071 0.000 0.941 33 G HN 0.479 nan 8.290 nan 0.000 0.477 34 T N 0.142 114.765 114.554 0.115 0.000 2.906 34 T HA 0.447 4.798 4.350 0.003 0.000 0.295 34 T C 0.710 175.519 174.700 0.181 0.000 1.061 34 T CA -0.725 61.444 62.100 0.117 0.000 1.000 34 T CB 1.367 70.298 68.868 0.104 0.000 1.103 34 T HN 0.424 nan 8.240 nan 0.000 0.486 35 R N 1.354 121.941 120.500 0.145 0.000 2.388 35 R HA 0.185 4.527 4.340 0.003 0.000 0.247 35 R C -0.451 175.967 176.300 0.198 0.000 0.931 35 R CA -0.271 55.940 56.100 0.185 0.000 1.082 35 R CB 0.190 30.546 30.300 0.093 0.000 1.135 35 R HN 0.415 nan 8.270 nan 0.000 0.525 36 D N 1.333 121.821 120.400 0.146 0.000 2.441 36 D HA 0.036 4.678 4.640 0.003 0.000 0.221 36 D C 0.764 177.060 176.300 -0.006 0.000 1.156 36 D CA -0.106 53.936 54.000 0.069 0.000 0.896 36 D CB 0.644 41.472 40.800 0.045 0.000 1.028 36 D HN -0.061 nan 8.370 nan 0.000 0.509 37 R N 1.866 122.329 120.500 -0.062 0.000 2.276 37 R HA -0.032 4.309 4.340 0.003 0.000 0.203 37 R C 0.935 177.118 176.300 -0.195 0.000 1.017 37 R CA 0.572 56.502 56.100 -0.283 0.000 1.010 37 R CB 0.195 30.353 30.300 -0.237 0.000 0.900 37 R HN 0.373 nan 8.270 nan 0.000 0.469 38 S N -0.432 115.209 115.700 -0.098 0.000 2.685 38 S HA 0.066 4.537 4.470 0.003 0.000 0.240 38 S C -0.281 174.277 174.600 -0.069 0.000 0.967 38 S CA -0.663 57.491 58.200 -0.077 0.000 1.009 38 S CB 0.193 63.366 63.200 -0.045 0.000 0.776 38 S HN 0.083 nan 8.310 nan 0.000 0.467 39 D N 1.839 122.191 120.400 -0.080 0.000 2.256 39 D HA 0.385 5.027 4.640 0.003 0.000 0.240 39 D C -2.100 174.134 176.300 -0.110 0.000 1.062 39 D CA -2.238 51.736 54.000 -0.044 0.000 0.832 39 D CB 2.290 43.106 40.800 0.027 0.000 1.135 39 D HN -0.028 nan 8.370 nan 0.000 0.484 40 P HA -0.028 nan 4.420 nan 0.000 0.223 40 P C 0.325 177.407 177.300 -0.364 0.000 1.151 40 P CA 0.980 63.896 63.100 -0.306 0.000 0.787 40 P CB 0.159 31.616 31.700 -0.406 0.000 0.788 41 H N -0.871 118.112 119.070 -0.145 0.000 2.556 41 H HA 0.113 4.671 4.556 0.004 0.000 0.268 41 H C 1.603 176.778 175.328 -0.254 0.000 0.996 41 H CA 0.355 56.290 56.048 -0.189 0.000 1.157 41 H CB -0.753 28.937 29.762 -0.120 0.000 1.355 41 H HN 0.267 nan 8.280 nan 0.000 0.597 42 I N -1.943 118.556 120.570 -0.118 0.000 3.928 42 I HA 0.169 4.340 4.170 0.003 0.000 0.335 42 I C -0.319 175.740 176.117 -0.097 0.000 1.325 42 I CA -0.164 61.109 61.300 -0.045 0.000 1.107 42 I CB 0.260 38.276 38.000 0.027 0.000 1.014 42 I HN -0.016 nan 8.210 nan 0.000 0.400 43 Q N 1.501 121.118 119.800 -0.305 0.000 2.290 43 Q HA 0.568 4.909 4.340 0.003 0.000 0.259 43 Q C -1.455 174.312 176.000 -0.388 0.000 0.941 43 Q CA -0.466 55.220 55.803 -0.195 0.000 0.912 43 Q CB 1.995 30.639 28.738 -0.156 0.000 1.244 43 Q HN 0.268 nan 8.270 nan 0.000 0.441 44 F N 0.261 120.187 119.950 -0.040 0.000 2.618 44 F HA 0.425 4.950 4.527 -0.003 0.000 0.332 44 F C 0.236 176.013 175.800 -0.039 0.000 1.061 44 F CA -0.973 56.999 58.000 -0.046 0.000 0.974 44 F CB 1.798 40.771 39.000 -0.044 0.000 1.310 44 F HN 0.253 nan 8.300 nan 0.000 0.491 45 Q N 1.563 121.460 119.800 0.162 0.000 2.340 45 Q HA 0.501 4.842 4.340 0.003 0.000 0.268 45 Q C -1.149 174.913 176.000 0.104 0.000 1.031 45 Q CA -0.618 55.243 55.803 0.096 0.000 0.804 45 Q CB 2.744 31.509 28.738 0.045 0.000 1.286 45 Q HN 0.548 nan 8.270 nan 0.000 0.448 46 I N 2.752 123.368 120.570 0.077 0.000 2.294 46 I HA 0.087 4.258 4.170 0.003 0.000 0.295 46 I C 0.345 176.505 176.117 0.072 0.000 1.098 46 I CA -0.134 61.205 61.300 0.064 0.000 1.277 46 I CB 0.556 38.578 38.000 0.037 0.000 1.434 46 I HN 0.406 nan 8.210 nan 0.000 0.498 47 S N 6.986 122.746 115.700 0.099 0.000 2.438 47 S HA 0.531 5.003 4.470 0.003 0.000 0.293 47 S C -2.404 172.246 174.600 0.084 0.000 1.141 47 S CA -1.583 56.676 58.200 0.098 0.000 1.080 47 S CB 1.191 64.476 63.200 0.140 0.000 0.978 47 S HN 0.221 nan 8.310 nan 0.000 0.479 48 P HA 0.178 nan 4.420 nan 0.000 0.271 48 P C 0.072 177.400 177.300 0.046 0.000 1.233 48 P CA 0.112 63.242 63.100 0.049 0.000 0.795 48 P CB 0.328 32.050 31.700 0.037 0.000 0.936 49 E N -0.810 119.411 120.200 0.036 0.000 3.029 49 E HA 0.295 4.647 4.350 0.003 0.000 0.196 49 E C 1.056 177.664 176.600 0.014 0.000 0.973 49 E CA 0.413 56.828 56.400 0.024 0.000 1.242 49 E CB -0.587 29.129 29.700 0.026 0.000 1.056 49 E HN 0.574 nan 8.360 nan 0.000 0.469 50 G N 0.787 109.597 108.800 0.016 0.000 2.609 50 G HA2 -0.465 3.496 3.960 0.003 0.000 0.235 50 G HA3 -0.465 3.496 3.960 0.003 0.000 0.235 50 G C 0.992 175.898 174.900 0.009 0.000 1.177 50 G CA 0.765 45.871 45.100 0.010 0.000 0.707 50 G HN 0.382 nan 8.290 nan 0.000 0.513 51 N N 0.960 119.665 118.700 0.008 0.000 2.135 51 N HA 0.339 5.081 4.740 0.003 0.000 0.237 51 N C 1.893 177.411 175.510 0.012 0.000 1.267 51 N CA 1.413 54.467 53.050 0.007 0.000 0.953 51 N CB -0.955 37.534 38.487 0.004 0.000 1.094 51 N HN 0.793 nan 8.380 nan 0.000 0.414 52 G N -1.048 107.761 108.800 0.015 0.000 2.945 52 G HA2 0.098 4.059 3.960 0.003 0.000 0.225 52 G HA3 0.098 4.059 3.960 0.003 0.000 0.225 52 G C 0.170 175.088 174.900 0.030 0.000 1.046 52 G CA -0.149 44.963 45.100 0.020 0.000 0.842 52 G HN 0.276 nan 8.290 nan 0.000 0.543 53 E N -0.066 120.153 120.200 0.032 0.000 2.435 53 E HA 0.410 4.761 4.350 0.003 0.000 0.256 53 E C 0.077 176.716 176.600 0.065 0.000 1.245 53 E CA 0.064 56.494 56.400 0.051 0.000 0.989 53 E CB 1.520 31.244 29.700 0.040 0.000 0.983 53 E HN 0.237 nan 8.360 nan 0.000 0.480 54 V N -2.175 117.799 119.914 0.100 0.000 3.182 54 V HA 0.616 4.737 4.120 0.003 0.000 0.308 54 V C -1.228 174.959 176.094 0.154 0.000 1.240 54 V CA -1.131 61.232 62.300 0.104 0.000 1.063 54 V CB 1.391 33.264 31.823 0.084 0.000 1.076 54 V HN 0.466 nan 8.190 nan 0.000 0.446 55 L N 1.448 122.763 121.223 0.153 0.000 2.362 55 L HA 0.634 4.975 4.340 0.003 0.000 0.271 55 L C -1.003 175.984 176.870 0.195 0.000 1.002 55 L CA -0.682 54.291 54.840 0.221 0.000 0.818 55 L CB 2.006 44.209 42.059 0.241 0.000 1.298 55 L HN 0.537 nan 8.230 nan 0.000 0.420 56 L N 3.585 124.912 121.223 0.173 0.000 2.277 56 L HA 0.529 4.870 4.340 0.003 0.000 0.284 56 L C -0.344 176.653 176.870 0.212 0.000 1.028 56 L CA -0.314 54.567 54.840 0.067 0.000 0.835 56 L CB 1.144 43.039 42.059 -0.274 0.000 1.215 56 L HN 0.523 nan 8.230 nan 0.000 0.425 57 K N 2.330 122.847 120.400 0.195 0.000 2.471 57 K HA 0.388 4.710 4.320 0.003 0.000 0.252 57 K C -0.687 175.892 176.600 -0.035 0.000 0.938 57 K CA -0.416 55.847 56.287 -0.040 0.000 0.796 57 K CB 2.215 34.503 32.500 -0.353 0.000 1.161 57 K HN 0.428 nan 8.250 nan 0.000 0.425 58 S N 2.102 117.690 115.700 -0.187 0.000 2.531 58 S HA -0.008 4.464 4.470 0.003 0.000 0.279 58 S C 1.426 175.865 174.600 -0.268 0.000 1.305 58 S CA 0.145 58.105 58.200 -0.400 0.000 1.058 58 S CB 0.795 63.749 63.200 -0.409 0.000 0.899 58 S HN 0.764 nan 8.310 nan 0.000 0.493 59 T N 2.691 117.092 114.554 -0.255 0.000 2.788 59 T HA -0.088 4.264 4.350 0.003 0.000 0.268 59 T C 1.234 175.833 174.700 -0.167 0.000 1.044 59 T CA 1.023 63.019 62.100 -0.173 0.000 1.139 59 T CB -0.269 68.510 68.868 -0.148 0.000 0.867 59 T HN 0.639 nan 8.240 nan 0.000 0.454 60 E N 1.557 121.636 120.200 -0.203 0.000 2.007 60 E HA -0.037 4.315 4.350 0.003 0.000 0.204 60 E C 2.772 179.306 176.600 -0.111 0.000 0.933 60 E CA 1.670 57.965 56.400 -0.174 0.000 0.924 60 E CB -1.265 28.280 29.700 -0.259 0.000 0.868 60 E HN 0.702 nan 8.360 nan 0.000 0.535 61 T N -1.171 113.346 114.554 -0.062 0.000 2.684 61 T HA -0.220 4.131 4.350 0.003 0.000 0.267 61 T C 1.512 176.170 174.700 -0.070 0.000 1.032 61 T CA 2.349 64.431 62.100 -0.030 0.000 1.155 61 T CB -0.728 68.138 68.868 -0.004 0.000 0.857 61 T HN 0.609 nan 8.240 nan 0.000 0.457 62 G N 1.144 109.869 108.800 -0.125 0.000 2.149 62 G HA2 -0.201 3.761 3.960 0.003 0.000 0.235 62 G HA3 -0.201 3.761 3.960 0.003 0.000 0.235 62 G C -0.301 174.469 174.900 -0.216 0.000 1.018 62 G CA 0.152 45.151 45.100 -0.169 0.000 0.728 62 G HN 0.856 nan 8.290 nan 0.000 0.508 63 Q N -0.936 118.759 119.800 -0.174 0.000 2.214 63 Q HA 0.635 4.977 4.340 0.003 0.000 0.251 63 Q C -0.656 175.247 176.000 -0.162 0.000 0.936 63 Q CA -0.768 54.971 55.803 -0.107 0.000 0.894 63 Q CB 1.339 30.076 28.738 -0.003 0.000 1.252 63 Q HN 0.385 nan 8.270 nan 0.000 0.448 64 Y N 0.694 121.046 120.300 0.085 0.000 2.323 64 Y HA 0.233 4.780 4.550 -0.004 0.000 0.331 64 Y C -0.130 175.852 175.900 0.137 0.000 1.092 64 Y CA -0.889 57.279 58.100 0.114 0.000 1.150 64 Y CB 0.859 39.386 38.460 0.112 0.000 1.200 64 Y HN 0.444 nan 8.280 nan 0.000 0.472 65 L N 5.760 127.159 121.223 0.294 0.000 2.367 65 L HA 0.416 4.757 4.340 0.003 0.000 0.275 65 L C -0.229 176.861 176.870 0.367 0.000 1.129 65 L CA -0.254 54.724 54.840 0.231 0.000 0.839 65 L CB 0.124 42.224 42.059 0.069 0.000 1.133 65 L HN 0.806 nan 8.230 nan 0.000 0.453 66 R N 4.510 125.199 120.500 0.315 0.000 2.725 66 R HA 0.729 5.070 4.340 0.003 0.000 0.277 66 R C -1.534 174.896 176.300 0.217 0.000 0.987 66 R CA -0.816 55.477 56.100 0.322 0.000 0.901 66 R CB 1.168 31.606 30.300 0.229 0.000 1.207 66 R HN 0.523 nan 8.270 nan 0.000 0.463 67 I N 2.916 123.576 120.570 0.150 0.000 2.328 67 I HA 0.256 4.428 4.170 0.003 0.000 0.287 67 I C -0.433 175.605 176.117 -0.132 0.000 1.012 67 I CA -1.185 60.141 61.300 0.043 0.000 1.195 67 I CB 1.313 39.346 38.000 0.055 0.000 1.350 67 I HN 0.571 nan 8.210 nan 0.000 0.464 68 N N 8.191 126.795 118.700 -0.161 0.000 2.374 68 N HA 0.041 4.782 4.740 0.003 0.000 0.241 68 N C -1.567 173.818 175.510 -0.209 0.000 1.262 68 N CA -1.356 51.527 53.050 -0.279 0.000 0.880 68 N CB 0.280 38.677 38.487 -0.149 0.000 1.105 68 N HN 0.311 nan 8.380 nan 0.000 0.438 69 P HA -0.117 nan 4.420 nan 0.000 0.218 69 P C 0.274 177.549 177.300 -0.043 0.000 1.148 69 P CA 1.193 64.252 63.100 -0.069 0.000 0.822 69 P CB 0.108 31.796 31.700 -0.021 0.000 0.784 70 D N -1.684 118.686 120.400 -0.050 0.000 2.352 70 D HA 0.040 4.682 4.640 0.003 0.000 0.232 70 D C 1.340 177.626 176.300 -0.023 0.000 1.055 70 D CA 0.748 54.731 54.000 -0.028 0.000 0.891 70 D CB -0.925 39.860 40.800 -0.025 0.000 0.897 70 D HN 0.242 nan 8.370 nan 0.000 0.529 71 G N 0.899 109.682 108.800 -0.028 0.000 2.159 71 G HA2 -0.285 3.677 3.960 0.003 0.000 0.256 71 G HA3 -0.285 3.677 3.960 0.003 0.000 0.256 71 G C 0.480 175.375 174.900 -0.007 0.000 0.977 71 G CA 0.631 45.723 45.100 -0.013 0.000 0.652 71 G HN 0.740 nan 8.290 nan 0.000 0.531 72 T N -2.119 112.425 114.554 -0.017 0.000 2.922 72 T HA 0.701 5.053 4.350 0.003 0.000 0.285 72 T C -0.161 174.539 174.700 0.001 0.000 1.005 72 T CA -0.418 61.678 62.100 -0.006 0.000 1.061 72 T CB 2.808 71.669 68.868 -0.011 0.000 1.007 72 T HN 0.806 nan 8.240 nan 0.000 0.502 73 V N 3.536 123.462 119.914 0.020 0.000 2.531 73 V HA 0.614 4.736 4.120 0.003 0.000 0.301 73 V C -0.937 175.185 176.094 0.047 0.000 1.034 73 V CA -0.633 61.694 62.300 0.045 0.000 0.865 73 V CB 1.453 33.315 31.823 0.065 0.000 0.995 73 V HN 1.224 nan 8.190 nan 0.000 0.424 74 D N 3.007 123.443 120.400 0.059 0.000 2.825 74 D HA 0.768 5.409 4.640 0.003 0.000 0.327 74 D C -0.080 176.275 176.300 0.092 0.000 1.277 74 D CA -0.277 53.760 54.000 0.062 0.000 0.950 74 D CB 1.528 42.352 40.800 0.040 0.000 1.438 74 D HN 0.692 nan 8.370 nan 0.000 0.526 75 G N -1.764 107.089 108.800 0.088 0.000 3.015 75 G HA2 0.575 4.536 3.960 0.003 0.000 0.281 75 G HA3 0.575 4.536 3.960 0.003 0.000 0.281 75 G C -0.414 174.550 174.900 0.105 0.000 1.386 75 G CA -0.958 44.211 45.100 0.115 0.000 0.959 75 G HN 0.353 nan 8.290 nan 0.000 0.522 76 R N -0.633 119.967 120.500 0.168 0.000 2.535 76 R HA 0.158 4.500 4.340 0.003 0.000 0.323 76 R C -0.480 175.974 176.300 0.257 0.000 0.979 76 R CA -0.429 55.808 56.100 0.229 0.000 1.120 76 R CB 0.871 31.242 30.300 0.119 0.000 1.306 76 R HN 0.421 nan 8.270 nan 0.000 0.540 77 D N 1.894 122.402 120.400 0.181 0.000 2.357 77 D HA -0.042 4.600 4.640 0.003 0.000 0.265 77 D C 1.175 177.495 176.300 0.032 0.000 1.334 77 D CA 0.143 54.203 54.000 0.100 0.000 0.984 77 D CB 0.750 41.593 40.800 0.073 0.000 1.077 77 D HN -0.107 nan 8.370 nan 0.000 0.514 78 R N 2.145 122.645 120.500 0.000 0.000 2.211 78 R HA -0.130 4.212 4.340 0.003 0.000 0.240 78 R C 0.304 176.493 176.300 -0.186 0.000 1.144 78 R CA 0.959 56.944 56.100 -0.192 0.000 0.992 78 R CB -0.209 30.053 30.300 -0.064 0.000 0.869 78 R HN 0.289 nan 8.270 nan 0.000 0.462 79 S N -0.011 115.639 115.700 -0.084 0.000 2.528 79 S HA 0.439 4.911 4.470 0.003 0.000 0.303 79 S C -1.182 173.389 174.600 -0.049 0.000 1.123 79 S CA -0.830 57.329 58.200 -0.069 0.000 1.138 79 S CB 1.195 64.371 63.200 -0.040 0.000 0.984 79 S HN 0.193 nan 8.310 nan 0.000 0.474 80 D N 2.749 123.110 120.400 -0.066 0.000 2.400 80 D HA 0.245 4.886 4.640 0.003 0.000 0.197 80 D C -2.274 173.975 176.300 -0.085 0.000 1.295 80 D CA -1.231 52.741 54.000 -0.046 0.000 0.878 80 D CB 1.673 42.496 40.800 0.039 0.000 1.659 80 D HN 0.209 nan 8.370 nan 0.000 0.546 81 P HA -0.159 nan 4.420 nan 0.000 0.222 81 P C 0.832 178.008 177.300 -0.207 0.000 1.142 81 P CA 1.129 64.103 63.100 -0.210 0.000 0.788 81 P CB 0.095 31.626 31.700 -0.282 0.000 0.767 82 H N -0.085 118.956 119.070 -0.049 0.000 2.521 82 H HA 0.021 4.599 4.556 0.037 0.000 0.286 82 H C 1.973 177.278 175.328 -0.037 0.000 1.034 82 H CA 0.657 56.667 56.048 -0.063 0.000 1.278 82 H CB -0.474 29.281 29.762 -0.011 0.000 1.386 82 H HN 0.262 nan 8.280 nan 0.000 0.567 83 I N -1.338 119.320 120.570 0.147 0.000 3.684 83 I HA 0.046 4.218 4.170 0.003 0.000 0.304 83 I C -0.100 176.195 176.117 0.296 0.000 1.278 83 I CA -0.058 61.422 61.300 0.301 0.000 1.272 83 I CB 0.152 38.284 38.000 0.221 0.000 1.029 83 I HN -0.005 nan 8.210 nan 0.000 0.458 84 Q N 2.112 121.927 119.800 0.025 0.000 2.296 84 Q HA 0.394 4.735 4.340 0.003 0.000 0.262 84 Q C -1.345 174.561 176.000 -0.157 0.000 0.981 84 Q CA 0.465 56.268 55.803 -0.000 0.000 0.905 84 Q CB 1.196 29.890 28.738 -0.074 0.000 1.186 84 Q HN 0.308 nan 8.270 nan 0.000 0.399 85 F N 0.988 120.949 119.950 0.017 0.000 2.576 85 F HA 0.265 4.779 4.527 -0.021 0.000 0.313 85 F C 0.098 175.903 175.800 0.007 0.000 1.078 85 F CA -0.991 57.018 58.000 0.014 0.000 0.921 85 F CB 1.990 40.998 39.000 0.014 0.000 1.232 85 F HN 0.344 nan 8.300 nan 0.000 0.459 86 Q N 2.550 122.447 119.800 0.161 0.000 2.309 86 Q HA 0.748 5.090 4.340 0.003 0.000 0.264 86 Q C -1.551 174.512 176.000 0.104 0.000 1.008 86 Q CA -0.749 55.114 55.803 0.100 0.000 0.853 86 Q CB 2.642 31.407 28.738 0.045 0.000 1.314 86 Q HN 0.683 nan 8.270 nan 0.000 0.448 87 I N 2.998 123.610 120.570 0.070 0.000 2.330 87 I HA 0.245 4.417 4.170 0.003 0.000 0.286 87 I C -0.690 175.446 176.117 0.032 0.000 1.025 87 I CA -0.686 60.643 61.300 0.049 0.000 1.197 87 I CB 1.542 39.561 38.000 0.033 0.000 1.358 87 I HN 0.745 nan 8.210 nan 0.000 0.467 88 S N 5.913 121.631 115.700 0.029 0.000 2.498 88 S HA 0.635 5.106 4.470 0.003 0.000 0.324 88 S C -1.951 172.657 174.600 0.013 0.000 1.071 88 S CA -1.259 56.952 58.200 0.019 0.000 1.113 88 S CB 0.760 63.971 63.200 0.018 0.000 0.976 88 S HN 0.349 nan 8.310 nan 0.000 0.462 89 P HA 0.183 nan 4.420 nan 0.000 0.273 89 P C 0.221 177.524 177.300 0.004 0.000 1.258 89 P CA -0.322 62.782 63.100 0.006 0.000 0.802 89 P CB 0.106 31.810 31.700 0.006 0.000 1.040 90 E N 0.000 120.201 120.200 0.002 0.000 2.725 90 E HA 0.000 4.352 4.350 0.003 0.000 0.291 90 E CA 0.000 56.400 56.400 0.001 0.000 0.976 90 E CB 0.000 29.701 29.700 0.001 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440