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 1a0r_1_G DATA FIRST_RESID 2 DATA SEQUENCE PVINIEDLTE KDKLKMEVDQ LKKEVTLERM LVSKCCEEFR DYVEERSGED DATA SEQUENCE PLVKGIPEDK NPFKE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 V N 3.286 123.200 119.914 -0.000 0.000 2.008 3 V HA 0.305 4.422 4.120 -0.004 0.000 0.262 3 V C -0.456 175.638 176.094 -0.000 0.000 1.580 3 V CA -0.299 62.001 62.300 0.000 0.000 1.515 3 V CB -1.134 30.689 31.823 0.000 0.000 1.474 3 V HN 0.046 nan 8.190 nan 0.000 0.504 4 I N 3.478 124.047 120.570 -0.000 0.000 2.428 4 I HA 0.430 4.598 4.170 -0.004 0.000 0.296 4 I C 0.294 176.411 176.117 -0.000 0.000 0.985 4 I CA -0.161 61.138 61.300 -0.000 0.000 1.260 4 I CB 1.444 39.444 38.000 -0.001 0.000 1.389 4 I HN 0.375 nan 8.210 nan 0.000 0.484 5 N N 5.208 123.908 118.700 -0.000 0.000 2.485 5 N HA 0.188 4.925 4.740 -0.004 0.000 0.243 5 N C 1.071 176.581 175.510 -0.000 0.000 0.987 5 N CA -0.297 52.753 53.050 -0.000 0.000 0.940 5 N CB 2.005 40.492 38.487 -0.000 0.000 1.122 5 N HN 0.579 nan 8.380 nan 0.000 0.509 6 I N 2.591 123.160 120.570 -0.000 0.000 2.087 6 I HA -0.299 3.869 4.170 -0.004 0.000 0.240 6 I C 1.736 177.853 176.117 -0.001 0.000 1.054 6 I CA 1.777 63.077 61.300 -0.001 0.000 1.311 6 I CB 0.215 38.215 38.000 -0.001 0.000 1.024 6 I HN 0.451 nan 8.210 nan 0.000 0.402 7 E N 0.248 120.447 120.200 -0.001 0.000 2.448 7 E HA -0.225 4.123 4.350 -0.004 0.000 0.203 7 E C 1.119 177.718 176.600 -0.001 0.000 1.046 7 E CA 1.087 57.486 56.400 -0.001 0.000 0.871 7 E CB -0.449 29.251 29.700 -0.000 0.000 0.790 7 E HN 0.674 nan 8.360 nan 0.000 0.545 8 D N 0.011 120.410 120.400 -0.001 0.000 2.379 8 D HA 0.097 4.735 4.640 -0.004 0.000 0.208 8 D C 0.788 177.088 176.300 -0.001 0.000 1.065 8 D CA 0.019 54.018 54.000 -0.001 0.000 0.848 8 D CB 0.639 41.439 40.800 -0.000 0.000 0.949 8 D HN 0.133 nan 8.370 nan 0.000 0.509 9 L N 1.257 122.480 121.223 -0.001 0.000 2.436 9 L HA 0.171 4.509 4.340 -0.004 0.000 0.265 9 L C 0.803 177.672 176.870 -0.001 0.000 1.168 9 L CA 0.039 54.878 54.840 -0.001 0.000 0.815 9 L CB 0.820 42.879 42.059 -0.001 0.000 1.109 9 L HN -0.146 nan 8.230 nan 0.000 0.462 10 T N -1.141 113.412 114.554 -0.001 0.000 2.944 10 T HA 0.137 4.484 4.350 -0.004 0.000 0.284 10 T C 0.775 175.474 174.700 -0.001 0.000 1.010 10 T CA -0.730 61.370 62.100 -0.001 0.000 1.025 10 T CB 1.840 70.707 68.868 -0.001 0.000 1.079 10 T HN 0.534 nan 8.240 nan 0.000 0.516 11 E N 0.811 121.011 120.200 -0.001 0.000 2.118 11 E HA -0.190 4.157 4.350 -0.004 0.000 0.195 11 E C 2.027 178.627 176.600 -0.001 0.000 0.992 11 E CA 1.670 58.069 56.400 -0.001 0.000 0.804 11 E CB -0.173 29.526 29.700 -0.001 0.000 0.741 11 E HN 0.734 nan 8.360 nan 0.000 0.458 12 K N 0.379 120.778 120.400 -0.001 0.000 1.965 12 K HA -0.167 4.151 4.320 -0.004 0.000 0.214 12 K C 1.609 178.209 176.600 -0.001 0.000 1.046 12 K CA 1.705 57.992 56.287 -0.001 0.000 0.944 12 K CB -0.680 31.819 32.500 -0.001 0.000 0.726 12 K HN 0.080 nan 8.250 nan 0.000 0.441 13 D N 0.791 121.190 120.400 -0.001 0.000 2.384 13 D HA -0.110 4.527 4.640 -0.004 0.000 0.222 13 D C 1.346 177.645 176.300 -0.001 0.000 0.976 13 D CA 0.962 54.962 54.000 -0.001 0.000 0.915 13 D CB 0.023 40.822 40.800 -0.001 0.000 0.896 13 D HN 0.375 nan 8.370 nan 0.000 0.523 14 K N -0.131 120.268 120.400 -0.001 0.000 2.098 14 K HA 0.146 4.463 4.320 -0.004 0.000 0.203 14 K C 2.080 178.679 176.600 -0.002 0.000 1.051 14 K CA 0.371 56.657 56.287 -0.002 0.000 0.957 14 K CB 0.016 32.516 32.500 -0.002 0.000 0.738 14 K HN 0.152 nan 8.250 nan 0.000 0.447 15 L N 1.121 122.343 121.223 -0.002 0.000 2.141 15 L HA -0.158 4.179 4.340 -0.004 0.000 0.209 15 L C 2.098 178.967 176.870 -0.002 0.000 1.094 15 L CA 1.223 56.062 54.840 -0.002 0.000 0.763 15 L CB -0.264 41.794 42.059 -0.002 0.000 0.908 15 L HN 0.112 nan 8.230 nan 0.000 0.437 16 K N -0.037 120.362 120.400 -0.002 0.000 2.026 16 K HA -0.130 4.187 4.320 -0.004 0.000 0.208 16 K C 2.123 178.722 176.600 -0.002 0.000 1.048 16 K CA 1.387 57.673 56.287 -0.002 0.000 0.929 16 K CB -0.178 32.321 32.500 -0.001 0.000 0.713 16 K HN 0.226 nan 8.250 nan 0.000 0.439 17 M N 0.679 120.278 119.600 -0.002 0.000 2.229 17 M HA -0.160 4.317 4.480 -0.004 0.000 0.264 17 M C 2.289 178.588 176.300 -0.002 0.000 1.063 17 M CA 1.386 56.685 55.300 -0.002 0.000 1.114 17 M CB -0.172 32.427 32.600 -0.002 0.000 1.387 17 M HN 0.222 nan 8.290 nan 0.000 0.420 18 E N 0.747 120.946 120.200 -0.002 0.000 2.028 18 E HA -0.177 4.171 4.350 -0.004 0.000 0.191 18 E C 1.935 178.533 176.600 -0.003 0.000 0.988 18 E CA 1.876 58.275 56.400 -0.003 0.000 0.799 18 E CB 0.026 29.724 29.700 -0.003 0.000 0.755 18 E HN 0.421 nan 8.360 nan 0.000 0.447 19 V N -0.204 119.709 119.914 -0.002 0.000 2.407 19 V HA -0.212 3.905 4.120 -0.004 0.000 0.248 19 V C 1.703 177.796 176.094 -0.002 0.000 1.055 19 V CA 2.165 64.464 62.300 -0.002 0.000 1.049 19 V CB -0.617 31.204 31.823 -0.002 0.000 0.662 19 V HN 0.121 nan 8.190 nan 0.000 0.455 20 D N 0.112 120.510 120.400 -0.002 0.000 2.117 20 D HA -0.195 4.443 4.640 -0.004 0.000 0.197 20 D C 2.208 178.507 176.300 -0.002 0.000 0.987 20 D CA 2.096 56.095 54.000 -0.002 0.000 0.829 20 D CB -0.206 40.593 40.800 -0.002 0.000 0.961 20 D HN 0.613 nan 8.370 nan 0.000 0.460 21 Q N 0.667 120.466 119.800 -0.002 0.000 2.079 21 Q HA -0.055 4.282 4.340 -0.004 0.000 0.200 21 Q C 2.279 178.277 176.000 -0.003 0.000 0.974 21 Q CA 1.017 56.819 55.803 -0.003 0.000 0.840 21 Q CB -0.443 28.293 28.738 -0.003 0.000 0.898 21 Q HN 0.279 nan 8.270 nan 0.000 0.430 22 L N 0.039 121.260 121.223 -0.003 0.000 2.046 22 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 22 L C 2.397 179.265 176.870 -0.003 0.000 1.077 22 L CA 1.600 56.438 54.840 -0.004 0.000 0.747 22 L CB -0.434 41.623 42.059 -0.004 0.000 0.896 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 K N 0.224 120.622 120.400 -0.003 0.000 2.032 23 K HA -0.261 4.056 4.320 -0.004 0.000 0.209 23 K C 2.179 178.778 176.600 -0.003 0.000 1.048 23 K CA 1.650 57.936 56.287 -0.003 0.000 0.927 23 K CB -0.179 32.320 32.500 -0.002 0.000 0.712 23 K HN 0.160 nan 8.250 nan 0.000 0.441 24 K N 1.457 121.856 120.400 -0.003 0.000 2.097 24 K HA -0.177 4.140 4.320 -0.004 0.000 0.206 24 K C 1.677 178.275 176.600 -0.003 0.000 1.049 24 K CA 1.510 57.795 56.287 -0.003 0.000 0.933 24 K CB 0.137 32.636 32.500 -0.002 0.000 0.717 24 K HN 0.164 nan 8.250 nan 0.000 0.442 25 E N -0.124 120.074 120.200 -0.004 0.000 2.208 25 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 25 E C 1.806 178.403 176.600 -0.004 0.000 0.988 25 E CA 0.807 57.204 56.400 -0.004 0.000 0.828 25 E CB 0.267 29.964 29.700 -0.005 0.000 0.763 25 E HN 0.107 nan 8.360 nan 0.000 0.478 26 V N 1.389 121.300 119.914 -0.004 0.000 2.515 26 V HA -0.186 3.931 4.120 -0.004 0.000 0.250 26 V C 2.393 178.484 176.094 -0.003 0.000 1.058 26 V CA 2.049 64.347 62.300 -0.004 0.000 1.064 26 V CB -0.725 31.096 31.823 -0.003 0.000 0.675 26 V HN 0.434 nan 8.190 nan 0.000 0.461 27 T N -2.111 112.441 114.554 -0.003 0.000 3.194 27 T HA 0.202 4.549 4.350 -0.004 0.000 0.251 27 T C 0.506 175.205 174.700 -0.003 0.000 1.132 27 T CA -0.015 62.083 62.100 -0.003 0.000 1.028 27 T CB -0.607 68.260 68.868 -0.002 0.000 0.976 27 T HN 0.258 nan 8.240 nan 0.000 0.535 28 L N 2.220 123.441 121.223 -0.003 0.000 2.462 28 L HA 0.193 4.530 4.340 -0.004 0.000 0.272 28 L C 0.863 177.731 176.870 -0.004 0.000 1.166 28 L CA -0.186 54.652 54.840 -0.004 0.000 0.880 28 L CB 0.507 42.562 42.059 -0.005 0.000 1.142 28 L HN 0.367 nan 8.230 nan 0.000 0.473 29 E N 5.384 125.583 120.200 -0.003 0.000 1.858 29 E HA 0.074 4.421 4.350 -0.004 0.000 0.267 29 E C -0.432 176.166 176.600 -0.003 0.000 1.215 29 E CA -0.459 55.939 56.400 -0.002 0.000 0.952 29 E CB 0.289 29.988 29.700 -0.001 0.000 1.058 29 E HN 0.420 nan 8.360 nan 0.000 0.407 30 R N 3.742 124.240 120.500 -0.004 0.000 2.340 30 R HA 0.243 4.580 4.340 -0.004 0.000 0.300 30 R C 0.259 176.557 176.300 -0.004 0.000 1.069 30 R CA -0.226 55.871 56.100 -0.005 0.000 0.984 30 R CB 1.131 31.427 30.300 -0.007 0.000 1.003 30 R HN 0.512 nan 8.270 nan 0.000 0.459 31 M N 2.946 122.544 119.600 -0.004 0.000 2.342 31 M HA 0.195 4.673 4.480 -0.004 0.000 0.332 31 M C -0.620 175.678 176.300 -0.003 0.000 1.166 31 M CA -0.957 54.343 55.300 -0.001 0.000 1.086 31 M CB 0.898 33.499 32.600 0.001 0.000 1.541 31 M HN 0.393 nan 8.290 nan 0.000 0.462 32 L N 3.954 125.177 121.223 -0.000 0.000 2.455 32 L HA 0.045 4.383 4.340 -0.004 0.000 0.272 32 L C 0.777 177.646 176.870 -0.002 0.000 1.174 32 L CA 0.444 55.283 54.840 -0.001 0.000 0.869 32 L CB 1.026 43.086 42.059 0.002 0.000 1.130 32 L HN 0.762 nan 8.230 nan 0.000 0.474 33 V N 2.978 122.887 119.914 -0.008 0.000 2.282 33 V HA -0.323 3.794 4.120 -0.004 0.000 0.249 33 V C 2.243 178.333 176.094 -0.007 0.000 1.057 33 V CA 2.198 64.489 62.300 -0.015 0.000 1.032 33 V CB -0.967 30.842 31.823 -0.022 0.000 0.645 33 V HN 1.081 nan 8.190 nan 0.000 0.447 34 S N 0.643 116.342 115.700 -0.000 0.000 2.365 34 S HA -0.357 4.110 4.470 -0.004 0.000 0.225 34 S C 1.927 176.538 174.600 0.019 0.000 1.039 34 S CA 1.943 60.148 58.200 0.009 0.000 1.033 34 S CB -0.529 62.676 63.200 0.009 0.000 0.887 34 S HN 0.523 nan 8.310 nan 0.000 0.447 35 K N 1.250 121.661 120.400 0.018 0.000 2.009 35 K HA -0.030 4.287 4.320 -0.004 0.000 0.210 35 K C 2.164 178.787 176.600 0.037 0.000 1.049 35 K CA 1.887 58.190 56.287 0.025 0.000 0.929 35 K CB -1.275 31.236 32.500 0.019 0.000 0.714 35 K HN 0.547 nan 8.250 nan 0.000 0.440 36 C N -0.093 119.224 119.300 0.029 0.000 2.413 36 C HA -0.136 4.321 4.460 -0.004 0.000 0.276 36 C C 2.851 177.886 174.990 0.075 0.000 1.248 36 C CA 0.838 59.880 59.018 0.040 0.000 1.742 36 C CB -1.201 26.543 27.740 0.008 0.000 2.017 36 C HN 0.643 nan 8.230 nan 0.000 0.481 37 C N 0.556 119.886 119.300 0.050 0.000 2.425 37 C HA -0.110 4.348 4.460 -0.004 0.000 0.277 37 C C 2.513 177.587 174.990 0.140 0.000 1.280 37 C CA 0.949 60.014 59.018 0.078 0.000 1.744 37 C CB -1.445 26.312 27.740 0.028 0.000 1.989 37 C HN 0.639 nan 8.230 nan 0.000 0.491 38 E N 0.883 121.140 120.200 0.095 0.000 2.031 38 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 38 E C 2.080 178.745 176.600 0.109 0.000 0.994 38 E CA 1.277 57.730 56.400 0.088 0.000 0.800 38 E CB -0.241 29.494 29.700 0.058 0.000 0.752 38 E HN 0.682 nan 8.360 nan 0.000 0.447 39 E N 0.126 120.393 120.200 0.112 0.000 2.110 39 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 39 E C 1.871 178.567 176.600 0.159 0.000 0.988 39 E CA 0.767 57.236 56.400 0.114 0.000 0.804 39 E CB -0.172 29.582 29.700 0.091 0.000 0.745 39 E HN 0.186 nan 8.360 nan 0.000 0.458 40 F N 1.961 121.935 119.950 0.040 0.000 2.102 40 F HA -0.161 4.364 4.527 -0.003 0.000 0.298 40 F C 2.535 178.392 175.800 0.096 0.000 1.105 40 F CA 1.616 59.645 58.000 0.048 0.000 1.239 40 F CB -0.027 38.983 39.000 0.016 0.000 0.991 40 F HN -0.215 nan 8.300 nan 0.000 0.474 41 R N 0.415 121.049 120.500 0.223 0.000 2.083 41 R HA -0.191 4.147 4.340 -0.004 0.000 0.237 41 R C 1.895 178.214 176.300 0.033 0.000 1.137 41 R CA 2.274 58.444 56.100 0.117 0.000 0.951 41 R CB -0.717 29.660 30.300 0.129 0.000 0.851 41 R HN 0.251 nan 8.270 nan 0.000 0.434 42 D N -0.295 120.137 120.400 0.054 0.000 2.104 42 D HA -0.220 4.418 4.640 -0.004 0.000 0.194 42 D C 1.665 177.971 176.300 0.010 0.000 0.994 42 D CA 1.423 55.441 54.000 0.031 0.000 0.830 42 D CB -0.687 40.142 40.800 0.048 0.000 0.959 42 D HN 0.322 nan 8.370 nan 0.000 0.452 43 Y N 1.740 121.978 120.300 -0.103 0.000 2.097 43 Y HA -0.282 4.266 4.550 -0.003 0.000 0.282 43 Y C 2.295 178.092 175.900 -0.173 0.000 1.152 43 Y CA 1.500 59.519 58.100 -0.136 0.000 1.136 43 Y CB -0.427 37.930 38.460 -0.172 0.000 0.975 43 Y HN -0.189 nan 8.280 nan 0.000 0.498 44 V N 0.695 120.558 119.914 -0.086 0.000 2.233 44 V HA -0.302 3.816 4.120 -0.004 0.000 0.247 44 V C 2.394 178.400 176.094 -0.147 0.000 1.050 44 V CA 2.280 64.485 62.300 -0.159 0.000 1.010 44 V CB -0.743 30.957 31.823 -0.205 0.000 0.637 44 V HN 0.395 nan 8.190 nan 0.000 0.444 45 E N 0.096 120.239 120.200 -0.096 0.000 2.130 45 E HA -0.263 4.085 4.350 -0.004 0.000 0.196 45 E C 2.198 178.742 176.600 -0.095 0.000 0.998 45 E CA 1.508 57.866 56.400 -0.070 0.000 0.806 45 E CB -0.290 29.389 29.700 -0.035 0.000 0.738 45 E HN 0.711 nan 8.360 nan 0.000 0.459 46 E N -0.064 120.057 120.200 -0.132 0.000 2.153 46 E HA -0.141 4.206 4.350 -0.004 0.000 0.194 46 E C 1.840 178.339 176.600 -0.169 0.000 0.988 46 E CA 0.821 57.134 56.400 -0.145 0.000 0.811 46 E CB 0.028 29.623 29.700 -0.176 0.000 0.746 46 E HN 0.129 nan 8.360 nan 0.000 0.466 47 R N -0.394 119.974 120.500 -0.221 0.000 2.373 47 R HA 0.087 4.424 4.340 -0.004 0.000 0.221 47 R C 2.274 178.499 176.300 -0.124 0.000 0.893 47 R CA 0.552 56.535 56.100 -0.195 0.000 1.049 47 R CB 0.447 30.571 30.300 -0.294 0.000 1.119 47 R HN 0.053 nan 8.270 nan 0.000 0.535 48 S N 0.385 116.022 115.700 -0.105 0.000 2.383 48 S HA -0.129 4.338 4.470 -0.004 0.000 0.229 48 S C 2.092 176.665 174.600 -0.045 0.000 1.030 48 S CA 1.249 59.412 58.200 -0.063 0.000 1.002 48 S CB -0.596 62.575 63.200 -0.048 0.000 0.829 48 S HN 0.427 nan 8.310 nan 0.000 0.467 49 G N 0.926 109.697 108.800 -0.048 0.000 2.509 49 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.218 49 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.218 49 G C 1.120 176.001 174.900 -0.031 0.000 1.124 49 G CA 0.573 45.652 45.100 -0.035 0.000 0.776 49 G HN 0.597 nan 8.290 nan 0.000 0.547 50 E N -0.117 120.059 120.200 -0.040 0.000 2.489 50 E HA 0.106 4.453 4.350 -0.004 0.000 0.204 50 E C 0.136 176.722 176.600 -0.024 0.000 1.006 50 E CA -0.371 56.010 56.400 -0.032 0.000 0.936 50 E CB 0.397 30.072 29.700 -0.041 0.000 1.002 50 E HN 0.174 nan 8.360 nan 0.000 0.488 51 D N 1.199 121.584 120.400 -0.026 0.000 2.412 51 D HA -0.008 4.630 4.640 -0.004 0.000 0.257 51 D C -1.681 174.618 176.300 -0.002 0.000 1.217 51 D CA -1.837 52.155 54.000 -0.014 0.000 0.897 51 D CB 1.158 41.949 40.800 -0.015 0.000 1.132 51 D HN -0.117 nan 8.370 nan 0.000 0.493 52 P HA -0.123 nan 4.420 nan 0.000 0.215 52 P C 1.509 178.818 177.300 0.016 0.000 1.153 52 P CA 0.967 64.077 63.100 0.017 0.000 0.853 52 P CB 0.174 31.893 31.700 0.031 0.000 0.788 53 L N -1.933 119.298 121.223 0.014 0.000 2.376 53 L HA -0.078 4.259 4.340 -0.004 0.000 0.219 53 L C 2.033 178.907 176.870 0.007 0.000 1.133 53 L CA 0.799 55.645 54.840 0.010 0.000 0.816 53 L CB -0.466 41.598 42.059 0.009 0.000 0.933 53 L HN -0.080 nan 8.230 nan 0.000 0.449 54 V N -1.164 118.753 119.914 0.005 0.000 2.521 54 V HA -0.039 4.079 4.120 -0.004 0.000 0.239 54 V C 2.267 178.362 176.094 0.002 0.000 1.053 54 V CA 0.935 63.236 62.300 0.003 0.000 1.073 54 V CB -0.126 31.697 31.823 0.000 0.000 0.746 54 V HN 0.249 nan 8.190 nan 0.000 0.476 55 K N 0.573 120.973 120.400 0.001 0.000 2.167 55 K HA 0.251 4.569 4.320 -0.004 0.000 0.203 55 K C 1.006 177.608 176.600 0.004 0.000 1.052 55 K CA 1.054 57.342 56.287 0.000 0.000 0.956 55 K CB -0.201 32.297 32.500 -0.003 0.000 0.735 55 K HN 0.576 nan 8.250 nan 0.000 0.451 56 G N 1.158 109.963 108.800 0.008 0.000 2.629 56 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.686 56 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.686 56 G C -0.874 174.036 174.900 0.017 0.000 1.232 56 G CA -0.880 44.227 45.100 0.012 0.000 0.803 56 G HN 0.078 nan 8.290 nan 0.000 0.638 57 I N 1.791 122.376 120.570 0.025 0.000 2.362 57 I HA 0.333 4.501 4.170 -0.004 0.000 0.289 57 I C -1.961 174.173 176.117 0.028 0.000 0.994 57 I CA -2.015 59.304 61.300 0.032 0.000 1.158 57 I CB 1.966 39.999 38.000 0.055 0.000 1.315 57 I HN 0.227 nan 8.210 nan 0.000 0.451 58 P HA 0.037 nan 4.420 nan 0.000 0.267 58 P C 0.597 177.909 177.300 0.020 0.000 1.205 58 P CA -0.111 62.999 63.100 0.016 0.000 0.765 58 P CB 0.809 32.515 31.700 0.010 0.000 0.828 59 E N 2.066 122.278 120.200 0.020 0.000 2.233 59 E HA -0.258 4.090 4.350 -0.004 0.000 0.199 59 E C 0.784 177.393 176.600 0.015 0.000 1.004 59 E CA 1.872 58.285 56.400 0.023 0.000 0.819 59 E CB -0.447 29.265 29.700 0.019 0.000 0.738 59 E HN 0.490 nan 8.360 nan 0.000 0.478 60 D N -0.492 119.914 120.400 0.009 0.000 2.104 60 D HA -0.132 4.505 4.640 -0.004 0.000 0.194 60 D C 1.229 177.527 176.300 -0.002 0.000 0.994 60 D CA 1.508 55.510 54.000 0.002 0.000 0.830 60 D CB 0.082 40.882 40.800 0.001 0.000 0.959 60 D HN 0.146 nan 8.370 nan 0.000 0.452 61 K N -0.036 120.365 120.400 0.001 0.000 2.372 61 K HA 0.094 4.411 4.320 -0.004 0.000 0.200 61 K C 0.073 176.671 176.600 -0.002 0.000 1.022 61 K CA -0.296 55.987 56.287 -0.005 0.000 1.125 61 K CB 0.405 32.903 32.500 -0.003 0.000 0.855 61 K HN -0.012 nan 8.250 nan 0.000 0.524 62 N N 2.520 121.229 118.700 0.015 0.000 2.405 62 N HA 0.042 4.779 4.740 -0.004 0.000 0.260 62 N C -2.070 173.433 175.510 -0.012 0.000 1.152 62 N CA -1.782 51.295 53.050 0.045 0.000 0.948 62 N CB 1.266 39.805 38.487 0.086 0.000 1.111 62 N HN -0.124 nan 8.380 nan 0.000 0.485 63 P HA -0.085 nan 4.420 nan 0.000 0.218 63 P C -0.350 176.650 177.300 -0.500 0.000 1.146 63 P CA 1.203 64.085 63.100 -0.363 0.000 0.813 63 P CB 0.005 31.361 31.700 -0.573 0.000 0.778 64 F N -0.316 119.634 119.950 0.000 0.000 2.509 64 F HA 0.286 4.811 4.527 -0.002 0.000 0.344 64 F C 1.144 176.944 175.800 0.000 0.000 1.197 64 F CA -1.080 56.920 58.000 0.000 0.000 1.294 64 F CB -0.292 38.708 39.000 0.001 0.000 1.643 64 F HN -0.353 nan 8.300 nan 0.000 0.596 65 K N 1.518 121.959 120.400 0.068 0.000 2.344 65 K HA 0.039 4.356 4.320 -0.004 0.000 0.260 65 K C 0.631 177.270 176.600 0.065 0.000 0.988 65 K CA 0.103 56.419 56.287 0.049 0.000 0.909 65 K CB 0.376 32.882 32.500 0.010 0.000 0.968 65 K HN 0.510 nan 8.250 nan 0.000 0.505 66 E N 0.000 120.227 120.200 0.045 0.000 0.000 66 E HA 0.000 4.347 4.350 -0.004 0.000 0.000 66 E CA 0.000 56.423 56.400 0.038 0.000 0.000 66 E CB 0.000 29.715 29.700 0.025 0.000 0.000 66 E HN 0.000 nan 8.360 nan 0.000 0.000