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 2wdg_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.593 176.600 -0.012 0.000 0.000 19 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 19 K CB 0.000 32.497 32.500 -0.006 0.000 0.000 20 A N 1.510 124.322 122.820 -0.013 0.000 2.065 20 A HA 0.057 4.377 4.320 0.000 0.000 0.233 20 A C -1.243 176.324 177.584 -0.029 0.000 2.200 20 A CA -0.317 51.707 52.037 -0.022 0.000 2.139 20 A CB -1.232 17.750 19.000 -0.030 0.000 0.354 20 A HN 0.060 nan 8.150 nan 0.000 0.967 21 K N 1.009 121.398 120.400 -0.017 0.000 2.383 21 K HA 0.322 4.642 4.320 0.000 0.000 0.286 21 K C 1.495 178.072 176.600 -0.037 0.000 1.051 21 K CA 0.028 56.306 56.287 -0.015 0.000 0.974 21 K CB 1.181 33.688 32.500 0.011 0.000 0.968 21 K HN 0.449 nan 8.250 nan 0.000 0.475 22 V N 3.355 123.217 119.914 -0.087 0.000 2.660 22 V HA -0.295 3.825 4.120 0.000 0.000 0.257 22 V C 2.233 178.267 176.094 -0.101 0.000 1.088 22 V CA 1.735 63.920 62.300 -0.191 0.000 1.106 22 V CB -0.770 30.788 31.823 -0.441 0.000 0.686 22 V HN 0.750 nan 8.190 nan 0.000 0.481 23 K N 2.419 122.842 120.400 0.038 0.000 1.980 23 K HA -0.174 4.146 4.320 0.000 0.000 0.223 23 K C 1.369 178.056 176.600 0.145 0.000 1.052 23 K CA 2.245 58.627 56.287 0.159 0.000 0.974 23 K CB -0.762 31.816 32.500 0.130 0.000 0.734 23 K HN 0.432 nan 8.250 nan 0.000 0.447 24 A N 0.155 123.023 122.820 0.080 0.000 3.202 24 A HA 0.233 4.553 4.320 0.000 0.000 0.258 24 A C -0.078 177.522 177.584 0.026 0.000 1.572 24 A CA 0.063 52.140 52.037 0.066 0.000 1.241 24 A CB -0.358 18.672 19.000 0.049 0.000 1.127 24 A HN 0.455 nan 8.150 nan 0.000 0.648 25 T N -0.124 114.433 114.554 0.006 0.000 3.144 25 T HA 0.372 4.722 4.350 0.000 0.000 0.290 25 T C 0.022 174.692 174.700 -0.049 0.000 0.966 25 T CA 0.152 62.229 62.100 -0.039 0.000 0.907 25 T CB -0.195 68.619 68.868 -0.090 0.000 1.152 25 T HN 0.372 nan 8.240 nan 0.000 0.532 26 L N 0.098 121.320 121.223 -0.002 0.000 2.376 26 L HA 0.741 5.081 4.340 0.000 0.000 0.258 26 L C 0.938 177.872 176.870 0.106 0.000 1.013 26 L CA -1.385 53.451 54.840 -0.006 0.000 0.822 26 L CB 1.745 43.719 42.059 -0.141 0.000 1.388 26 L HN 0.171 nan 8.230 nan 0.000 0.413 27 G N -0.172 108.692 108.800 0.106 0.000 2.580 27 G HA2 0.099 4.059 3.960 0.000 0.000 0.225 27 G HA3 0.099 4.059 3.960 0.000 0.000 0.225 27 G C -0.410 174.637 174.900 0.245 0.000 1.521 27 G CA -0.248 44.932 45.100 0.134 0.000 1.068 27 G HN 0.657 nan 8.290 nan 0.000 0.564 28 E N -0.300 120.008 120.200 0.181 0.000 2.259 28 E HA 0.448 4.798 4.350 0.000 0.000 0.281 28 E C -1.122 175.634 176.600 0.260 0.000 1.037 28 E CA -0.470 56.025 56.400 0.160 0.000 0.854 28 E CB 0.372 30.115 29.700 0.070 0.000 1.051 28 E HN 0.317 nan 8.360 nan 0.000 0.409 29 F N 1.551 121.517 119.950 0.026 0.000 2.608 29 F HA 0.301 4.828 4.527 0.000 0.000 0.309 29 F C -1.064 174.739 175.800 0.006 0.000 1.103 29 F CA -1.441 56.572 58.000 0.021 0.000 0.954 29 F CB 1.083 40.109 39.000 0.044 0.000 1.267 29 F HN 0.206 nan 8.300 nan 0.000 0.444 30 D N 4.745 125.178 120.400 0.056 0.000 2.416 30 D HA 0.124 4.764 4.640 0.000 0.000 0.240 30 D C 0.812 177.115 176.300 0.004 0.000 1.250 30 D CA -0.285 53.688 54.000 -0.045 0.000 0.967 30 D CB 0.524 41.319 40.800 -0.008 0.000 1.059 30 D HN 0.758 nan 8.370 nan 0.000 0.512 31 L N 1.542 122.667 121.223 -0.164 0.000 2.801 31 L HA 0.361 4.701 4.340 0.000 0.000 0.250 31 L C 1.176 178.027 176.870 -0.032 0.000 1.222 31 L CA -0.117 54.698 54.840 -0.042 0.000 1.054 31 L CB -0.046 41.900 42.059 -0.188 0.000 1.330 31 L HN 0.147 nan 8.230 nan 0.000 0.426 32 R N -0.174 120.317 120.500 -0.014 0.000 2.310 32 R HA 0.120 4.460 4.340 0.000 0.000 0.199 32 R C 0.415 176.734 176.300 0.031 0.000 0.891 32 R CA -0.105 56.001 56.100 0.010 0.000 1.060 32 R CB 0.246 30.541 30.300 -0.008 0.000 1.188 32 R HN 0.447 nan 8.270 nan 0.000 0.607 33 D N 0.737 121.123 120.400 -0.025 0.000 2.434 33 D HA -0.128 4.512 4.640 0.000 0.000 0.252 33 D C -0.402 175.854 176.300 -0.074 0.000 1.185 33 D CA 0.039 53.955 54.000 -0.140 0.000 0.886 33 D CB 0.519 41.255 40.800 -0.107 0.000 1.148 33 D HN 0.336 nan 8.370 nan 0.000 0.483 34 Y N 2.458 122.766 120.300 0.015 0.000 2.882 34 Y HA 0.437 4.987 4.550 0.000 0.000 0.361 34 Y C 0.994 176.899 175.900 0.008 0.000 1.058 34 Y CA -0.559 57.547 58.100 0.009 0.000 1.575 34 Y CB 0.088 38.551 38.460 0.006 0.000 1.383 34 Y HN 0.272 nan 8.280 nan 0.000 0.515 35 R N -0.100 120.393 120.500 -0.011 0.000 2.716 35 R HA 0.058 4.398 4.340 0.000 0.000 0.186 35 R C 0.212 176.516 176.300 0.007 0.000 0.830 35 R CA 0.217 56.323 56.100 0.010 0.000 1.059 35 R CB -0.157 30.109 30.300 -0.058 0.000 1.531 35 R HN 0.321 nan 8.270 nan 0.000 0.633 36 N N 4.664 123.360 118.700 -0.007 0.000 2.921 36 N HA -0.063 4.677 4.740 0.000 0.000 0.325 36 N C 1.450 176.966 175.510 0.010 0.000 1.194 36 N CA 0.555 53.605 53.050 -0.000 0.000 1.184 36 N CB 0.062 38.550 38.487 0.001 0.000 1.433 36 N HN 0.108 nan 8.380 nan 0.000 0.539 37 V N -1.621 118.302 119.914 0.016 0.000 2.418 37 V HA -0.368 3.752 4.120 0.000 0.000 0.258 37 V C 1.845 177.948 176.094 0.016 0.000 1.088 37 V CA 1.737 64.049 62.300 0.021 0.000 1.091 37 V CB -0.661 31.169 31.823 0.012 0.000 0.669 37 V HN 0.382 nan 8.190 nan 0.000 0.461 38 E N 0.471 120.671 120.200 -0.000 0.000 2.047 38 E HA -0.121 4.229 4.350 0.000 0.000 0.191 38 E C 2.345 178.932 176.600 -0.022 0.000 0.987 38 E CA 1.644 58.036 56.400 -0.014 0.000 0.799 38 E CB -0.356 29.330 29.700 -0.024 0.000 0.752 38 E HN 0.627 nan 8.360 nan 0.000 0.449 39 V N 1.868 121.763 119.914 -0.032 0.000 2.233 39 V HA -0.288 3.832 4.120 0.000 0.000 0.247 39 V C 2.438 178.588 176.094 0.093 0.000 1.050 39 V CA 1.699 63.955 62.300 -0.073 0.000 1.010 39 V CB -0.665 31.080 31.823 -0.130 0.000 0.637 39 V HN 0.226 nan 8.190 nan 0.000 0.444 40 L N -0.218 121.074 121.223 0.114 0.000 1.989 40 L HA -0.223 4.117 4.340 0.000 0.000 0.211 40 L C 2.614 179.640 176.870 0.260 0.000 1.071 40 L CA 2.018 56.977 54.840 0.199 0.000 0.749 40 L CB -0.762 41.348 42.059 0.084 0.000 0.890 40 L HN 0.283 nan 8.230 nan 0.000 0.431 41 K N 0.724 121.197 120.400 0.121 0.000 2.207 41 K HA -0.270 4.050 4.320 0.000 0.000 0.208 41 K C 2.110 178.751 176.600 0.068 0.000 1.046 41 K CA 1.583 57.918 56.287 0.079 0.000 0.929 41 K CB -0.296 32.221 32.500 0.028 0.000 0.720 41 K HN 0.084 nan 8.250 nan 0.000 0.463 42 R N -1.162 119.359 120.500 0.034 0.000 2.280 42 R HA -0.041 4.299 4.340 0.000 0.000 0.207 42 R C 0.914 177.076 176.300 -0.230 0.000 1.043 42 R CA 0.906 56.924 56.100 -0.136 0.000 1.006 42 R CB -0.059 30.070 30.300 -0.285 0.000 0.885 42 R HN 0.213 nan 8.270 nan 0.000 0.467 43 F N -0.004 119.938 119.950 -0.014 0.000 2.754 43 F HA 0.185 4.712 4.527 -0.000 0.000 0.297 43 F C 0.458 176.270 175.800 0.020 0.000 1.122 43 F CA -0.046 57.961 58.000 0.012 0.000 1.400 43 F CB 0.308 39.328 39.000 0.033 0.000 1.117 43 F HN -0.153 nan 8.300 nan 0.000 0.587 44 L N 0.676 122.001 121.223 0.169 0.000 2.305 44 L HA 0.264 4.604 4.340 0.000 0.000 0.281 44 L C 1.109 178.016 176.870 0.062 0.000 1.085 44 L CA -0.729 54.178 54.840 0.112 0.000 0.813 44 L CB 0.937 43.054 42.059 0.097 0.000 1.157 44 L HN 0.102 nan 8.230 nan 0.000 0.436 45 S N 2.223 117.957 115.700 0.057 0.000 2.680 45 S HA -0.011 4.459 4.470 0.000 0.000 0.249 45 S C 0.818 175.435 174.600 0.027 0.000 1.358 45 S CA -0.252 57.968 58.200 0.034 0.000 0.963 45 S CB 0.409 63.630 63.200 0.036 0.000 0.984 45 S HN 0.639 nan 8.310 nan 0.000 0.584 46 E N 0.098 120.309 120.200 0.019 0.000 2.494 46 E HA 0.093 4.443 4.350 0.000 0.000 0.193 46 E C 1.004 177.617 176.600 0.021 0.000 1.074 46 E CA 0.384 56.793 56.400 0.015 0.000 0.867 46 E CB -0.360 29.345 29.700 0.008 0.000 0.924 46 E HN 0.732 nan 8.360 nan 0.000 0.502 47 T N -1.774 112.798 114.554 0.030 0.000 2.964 47 T HA 0.282 4.632 4.350 0.000 0.000 0.249 47 T C 1.319 176.049 174.700 0.050 0.000 1.000 47 T CA 0.585 62.707 62.100 0.035 0.000 0.992 47 T CB 1.075 69.963 68.868 0.034 0.000 1.087 47 T HN 0.327 nan 8.240 nan 0.000 0.489 48 G N 1.546 110.380 108.800 0.057 0.000 2.545 48 G HA2 -0.144 3.816 3.960 0.000 0.000 0.195 48 G HA3 -0.144 3.816 3.960 0.000 0.000 0.195 48 G C -0.121 174.830 174.900 0.086 0.000 1.009 48 G CA -0.749 44.397 45.100 0.077 0.000 0.703 48 G HN 0.259 nan 8.290 nan 0.000 0.479 49 K N 1.462 121.904 120.400 0.070 0.000 2.578 49 K HA 0.010 4.330 4.320 0.000 0.000 0.279 49 K C 0.684 177.331 176.600 0.077 0.000 0.983 49 K CA 0.214 56.540 56.287 0.065 0.000 1.078 49 K CB 0.563 33.092 32.500 0.048 0.000 0.852 49 K HN 0.276 nan 8.250 nan 0.000 0.490 50 I N 4.962 125.579 120.570 0.078 0.000 2.389 50 I HA -0.011 4.159 4.170 0.000 0.000 0.295 50 I C 1.039 177.210 176.117 0.089 0.000 1.117 50 I CA -0.254 61.100 61.300 0.092 0.000 1.317 50 I CB -0.895 37.150 38.000 0.074 0.000 1.431 50 I HN 0.369 nan 8.210 nan 0.000 0.521 51 L N 9.067 130.355 121.223 0.109 0.000 2.605 51 L HA -0.040 4.300 4.340 0.000 0.000 0.296 51 L C -1.305 175.620 176.870 0.092 0.000 1.255 51 L CA -0.773 54.124 54.840 0.095 0.000 0.879 51 L CB -0.297 41.824 42.059 0.104 0.000 1.124 51 L HN 0.404 nan 8.230 nan 0.000 0.507 52 P HA -0.067 nan 4.420 nan 0.000 0.273 52 P C 0.076 177.418 177.300 0.070 0.000 1.258 52 P CA -0.313 62.821 63.100 0.058 0.000 0.802 52 P CB 0.492 32.216 31.700 0.041 0.000 1.040 53 R N -0.040 120.495 120.500 0.059 0.000 2.235 53 R HA -0.049 4.291 4.340 0.000 0.000 0.213 53 R C 2.358 178.693 176.300 0.058 0.000 1.059 53 R CA 1.231 57.369 56.100 0.064 0.000 0.997 53 R CB -0.313 30.015 30.300 0.047 0.000 0.884 53 R HN 0.363 nan 8.270 nan 0.000 0.462 54 R N -0.236 120.291 120.500 0.045 0.000 2.078 54 R HA 0.036 4.377 4.340 0.000 0.000 0.224 54 R C 1.999 178.320 176.300 0.035 0.000 1.149 54 R CA 1.222 57.342 56.100 0.034 0.000 0.916 54 R CB -0.400 29.916 30.300 0.026 0.000 0.821 54 R HN 0.031 nan 8.270 nan 0.000 0.434 55 R N 0.686 121.206 120.500 0.032 0.000 2.211 55 R HA -0.112 4.228 4.340 0.000 0.000 0.240 55 R C 2.187 178.501 176.300 0.022 0.000 1.144 55 R CA 1.917 58.028 56.100 0.018 0.000 0.992 55 R CB -0.801 29.509 30.300 0.015 0.000 0.869 55 R HN 0.573 nan 8.270 nan 0.000 0.462 56 T N -4.139 110.458 114.554 0.073 0.000 3.045 56 T HA 0.171 4.521 4.350 0.000 0.000 0.239 56 T C 1.320 176.096 174.700 0.128 0.000 1.008 56 T CA 0.744 62.924 62.100 0.133 0.000 1.143 56 T CB 0.082 69.115 68.868 0.275 0.000 0.894 56 T HN 0.307 nan 8.240 nan 0.000 0.451 57 G N 1.931 110.793 108.800 0.102 0.000 2.272 57 G HA2 -0.103 3.857 3.960 0.000 0.000 0.280 57 G HA3 -0.103 3.857 3.960 0.000 0.000 0.280 57 G C -0.261 174.697 174.900 0.098 0.000 1.067 57 G CA 0.312 45.462 45.100 0.082 0.000 0.902 57 G HN 0.588 nan 8.290 nan 0.000 0.500 58 L N -0.187 121.101 121.223 0.108 0.000 2.751 58 L HA 0.854 5.194 4.340 0.000 0.000 0.241 58 L C 1.336 178.236 176.870 0.051 0.000 1.146 58 L CA -0.005 54.889 54.840 0.091 0.000 0.879 58 L CB 0.473 42.593 42.059 0.102 0.000 1.687 58 L HN 0.301 nan 8.230 nan 0.000 0.527 59 S N -1.011 114.706 115.700 0.029 0.000 2.669 59 S HA 0.500 4.970 4.470 0.000 0.000 0.270 59 S C 1.145 175.753 174.600 0.014 0.000 1.225 59 S CA 0.022 58.231 58.200 0.015 0.000 0.991 59 S CB 1.127 64.328 63.200 0.001 0.000 0.987 59 S HN 0.629 nan 8.310 nan 0.000 0.552 60 A N 2.407 125.234 122.820 0.010 0.000 1.940 60 A HA -0.099 4.221 4.320 0.000 0.000 0.219 60 A C 2.090 179.676 177.584 0.004 0.000 1.176 60 A CA 2.062 54.105 52.037 0.009 0.000 0.631 60 A CB -0.739 18.265 19.000 0.006 0.000 0.814 60 A HN 0.910 nan 8.150 nan 0.000 0.446 61 K N -0.308 120.091 120.400 -0.002 0.000 1.991 61 K HA -0.132 4.188 4.320 0.000 0.000 0.207 61 K C 1.937 178.528 176.600 -0.015 0.000 1.045 61 K CA 1.397 57.678 56.287 -0.009 0.000 0.937 61 K CB -0.253 32.239 32.500 -0.014 0.000 0.720 61 K HN 0.523 nan 8.250 nan 0.000 0.438 62 E N 0.441 120.629 120.200 -0.020 0.000 2.086 62 E HA -0.324 4.026 4.350 0.000 0.000 0.200 62 E C 2.139 178.723 176.600 -0.026 0.000 1.012 62 E CA 1.816 58.195 56.400 -0.035 0.000 0.812 62 E CB -0.130 29.550 29.700 -0.033 0.000 0.743 62 E HN 0.291 nan 8.360 nan 0.000 0.453 63 Q N 1.171 120.970 119.800 -0.001 0.000 2.062 63 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 63 Q C 1.939 177.936 176.000 -0.005 0.000 0.996 63 Q CA 1.985 57.794 55.803 0.009 0.000 0.859 63 Q CB -0.042 28.712 28.738 0.026 0.000 0.920 63 Q HN 0.188 nan 8.270 nan 0.000 0.415 64 R N -0.290 120.207 120.500 -0.005 0.000 2.075 64 R HA -0.086 4.254 4.340 0.000 0.000 0.230 64 R C 2.514 178.806 176.300 -0.014 0.000 1.140 64 R CA 1.751 57.847 56.100 -0.006 0.000 0.928 64 R CB -0.855 29.442 30.300 -0.005 0.000 0.834 64 R HN 0.369 nan 8.270 nan 0.000 0.429 65 I N 1.420 121.978 120.570 -0.021 0.000 2.290 65 I HA -0.337 3.833 4.170 0.000 0.000 0.253 65 I C 2.473 178.570 176.117 -0.034 0.000 1.112 65 I CA 1.060 62.345 61.300 -0.026 0.000 1.377 65 I CB -0.517 37.460 38.000 -0.038 0.000 1.060 65 I HN 0.179 nan 8.210 nan 0.000 0.428 66 L N 1.414 122.604 121.223 -0.055 0.000 1.982 66 L HA -0.047 4.293 4.340 0.000 0.000 0.206 66 L C 2.690 179.527 176.870 -0.055 0.000 1.078 66 L CA 2.236 57.020 54.840 -0.094 0.000 0.749 66 L CB -1.107 40.857 42.059 -0.158 0.000 0.894 66 L HN 0.143 nan 8.230 nan 0.000 0.436 67 A N -0.532 122.269 122.820 -0.031 0.000 1.927 67 A HA -0.310 4.010 4.320 0.000 0.000 0.220 67 A C 2.246 179.837 177.584 0.010 0.000 1.185 67 A CA 2.416 54.453 52.037 -0.000 0.000 0.639 67 A CB -0.725 18.281 19.000 0.011 0.000 0.820 67 A HN 0.512 nan 8.150 nan 0.000 0.451 68 K N -0.462 119.941 120.400 0.005 0.000 2.097 68 K HA -0.077 4.243 4.320 0.000 0.000 0.205 68 K C 2.195 178.807 176.600 0.019 0.000 1.050 68 K CA 1.890 58.182 56.287 0.010 0.000 0.938 68 K CB -0.773 31.730 32.500 0.005 0.000 0.718 68 K HN 0.750 nan 8.250 nan 0.000 0.442 69 T N -1.107 113.464 114.554 0.028 0.000 3.043 69 T HA 0.044 4.394 4.350 0.000 0.000 0.263 69 T C 1.768 176.508 174.700 0.068 0.000 1.094 69 T CA 0.351 62.491 62.100 0.067 0.000 1.127 69 T CB -0.092 68.835 68.868 0.099 0.000 0.905 69 T HN -0.117 nan 8.240 nan 0.000 0.490 70 I N 2.102 122.695 120.570 0.037 0.000 2.113 70 I HA -0.104 4.066 4.170 0.000 0.000 0.238 70 I C 2.561 178.720 176.117 0.070 0.000 1.070 70 I CA 1.444 62.773 61.300 0.048 0.000 1.332 70 I CB -1.021 37.004 38.000 0.042 0.000 1.044 70 I HN 0.291 nan 8.210 nan 0.000 0.402 71 K N 0.361 120.805 120.400 0.073 0.000 2.077 71 K HA -0.253 4.067 4.320 0.000 0.000 0.213 71 K C 2.234 178.882 176.600 0.080 0.000 1.051 71 K CA 1.806 58.154 56.287 0.101 0.000 0.929 71 K CB -0.259 32.280 32.500 0.065 0.000 0.715 71 K HN 0.264 nan 8.250 nan 0.000 0.451 72 R N 0.090 120.604 120.500 0.023 0.000 2.122 72 R HA -0.204 4.136 4.340 0.000 0.000 0.236 72 R C 2.460 178.738 176.300 -0.036 0.000 1.129 72 R CA 1.716 57.785 56.100 -0.051 0.000 0.925 72 R CB -0.605 29.607 30.300 -0.147 0.000 0.850 72 R HN 0.285 nan 8.270 nan 0.000 0.431 73 A N 1.359 124.193 122.820 0.023 0.000 1.948 73 A HA -0.219 4.101 4.320 0.000 0.000 0.220 73 A C 2.030 179.601 177.584 -0.022 0.000 1.177 73 A CA 1.635 53.697 52.037 0.041 0.000 0.636 73 A CB -0.539 18.515 19.000 0.089 0.000 0.815 73 A HN 0.331 nan 8.150 nan 0.000 0.449 74 R N -0.716 119.775 120.500 -0.016 0.000 2.249 74 R HA -0.006 4.334 4.340 0.000 0.000 0.230 74 R C 1.648 177.790 176.300 -0.264 0.000 1.121 74 R CA 1.303 57.316 56.100 -0.145 0.000 0.997 74 R CB -0.413 29.953 30.300 0.110 0.000 0.867 74 R HN 0.580 nan 8.270 nan 0.000 0.465 75 I N 0.223 120.764 120.570 -0.048 0.000 2.585 75 I HA -0.127 4.043 4.170 0.000 0.000 0.254 75 I C 1.283 177.361 176.117 -0.064 0.000 1.129 75 I CA 0.431 61.726 61.300 -0.009 0.000 1.455 75 I CB 0.130 38.153 38.000 0.038 0.000 1.111 75 I HN 0.099 nan 8.210 nan 0.000 0.433 76 L N 1.129 122.315 121.223 -0.063 0.000 2.737 76 L HA 0.084 4.424 4.340 0.000 0.000 0.246 76 L C 1.681 178.514 176.870 -0.063 0.000 1.153 76 L CA 1.050 55.864 54.840 -0.044 0.000 0.920 76 L CB -1.743 40.312 42.059 -0.005 0.000 1.090 76 L HN 0.494 nan 8.230 nan 0.000 0.430 77 G N -0.249 108.476 108.800 -0.125 0.000 2.205 77 G HA2 -0.366 3.594 3.960 0.000 0.000 0.269 77 G HA3 -0.366 3.594 3.960 0.000 0.000 0.269 77 G C 1.214 176.048 174.900 -0.111 0.000 0.977 77 G CA 0.961 45.976 45.100 -0.142 0.000 0.652 77 G HN 0.438 nan 8.290 nan 0.000 0.539 78 L N -0.787 120.390 121.223 -0.078 0.000 1.973 78 L HA 0.238 4.578 4.340 0.000 0.000 0.208 78 L C 1.970 178.804 176.870 -0.060 0.000 1.073 78 L CA 0.856 55.670 54.840 -0.043 0.000 0.746 78 L CB -0.484 41.574 42.059 -0.002 0.000 0.891 78 L HN 0.198 nan 8.230 nan 0.000 0.433 79 L N 0.573 121.754 121.223 -0.071 0.000 2.399 79 L HA 0.269 4.609 4.340 0.000 0.000 0.266 79 L C -1.919 174.856 176.870 -0.158 0.000 1.114 79 L CA -1.845 52.955 54.840 -0.066 0.000 0.804 79 L CB 0.914 42.964 42.059 -0.015 0.000 1.146 79 L HN -0.053 nan 8.230 nan 0.000 0.451 80 P HA 0.187 nan 4.420 nan 0.000 0.293 80 P C -0.236 177.028 177.300 -0.061 0.000 1.304 80 P CA -0.143 62.877 63.100 -0.133 0.000 0.767 80 P CB 1.149 32.833 31.700 -0.026 0.000 1.247 81 F N -1.889 118.069 119.950 0.014 0.000 2.577 81 F HA 0.283 4.810 4.527 0.000 0.000 0.276 81 F C 1.079 176.886 175.800 0.013 0.000 1.032 81 F CA 0.698 58.706 58.000 0.012 0.000 1.297 81 F CB -0.100 38.905 39.000 0.008 0.000 1.061 81 F HN 0.191 nan 8.300 nan 0.000 0.680 82 T N -0.081 114.599 114.554 0.211 0.000 2.749 82 T HA 0.498 4.848 4.350 0.000 0.000 0.310 82 T C -1.771 172.975 174.700 0.077 0.000 1.496 82 T CA -0.821 61.350 62.100 0.118 0.000 1.006 82 T CB 2.965 71.892 68.868 0.097 0.000 1.457 82 T HN 0.138 nan 8.240 nan 0.000 0.497 83 E N 0.972 121.204 120.200 0.053 0.000 2.846 83 E HA 0.243 4.593 4.350 0.000 0.000 0.363 83 E C -1.314 175.303 176.600 0.029 0.000 0.933 83 E CA -1.185 55.236 56.400 0.036 0.000 0.766 83 E CB 0.655 30.372 29.700 0.029 0.000 1.404 83 E HN 0.117 nan 8.360 nan 0.000 0.408 84 K N 1.784 122.199 120.400 0.024 0.000 2.518 84 K HA 0.153 4.473 4.320 0.000 0.000 0.276 84 K C 0.141 176.750 176.600 0.015 0.000 0.974 84 K CA -0.418 55.881 56.287 0.019 0.000 0.986 84 K CB 0.492 33.001 32.500 0.016 0.000 0.901 84 K HN 0.500 nan 8.250 nan 0.000 0.497 85 L N 1.396 122.626 121.223 0.013 0.000 2.431 85 L HA 0.315 4.655 4.340 0.000 0.000 0.260 85 L C -0.709 176.165 176.870 0.007 0.000 1.098 85 L CA -0.562 54.284 54.840 0.010 0.000 0.800 85 L CB 1.566 43.631 42.059 0.010 0.000 1.210 85 L HN 0.320 nan 8.230 nan 0.000 0.465 86 V N 4.093 124.010 119.914 0.005 0.000 2.495 86 V HA 0.595 4.715 4.120 0.000 0.000 0.298 86 V C -0.487 175.608 176.094 0.003 0.000 1.031 86 V CA -0.970 61.332 62.300 0.004 0.000 0.871 86 V CB 1.289 33.114 31.823 0.003 0.000 0.988 86 V HN 0.911 nan 8.190 nan 0.000 0.432 87 R N 3.369 123.870 120.500 0.003 0.000 3.274 87 R HA -0.213 4.127 4.340 0.000 0.000 0.410 87 R C -1.153 175.148 176.300 0.002 0.000 0.938 87 R CA 1.174 57.275 56.100 0.002 0.000 1.286 87 R CB -0.512 29.789 30.300 0.001 0.000 1.347 87 R HN 0.967 nan 8.270 nan 0.000 0.406 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543