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 1zbb_1_h DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.594 176.600 -0.009 0.000 0.988 24 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 24 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 25 K N -0.690 119.705 120.400 -0.008 0.000 2.402 25 K HA 0.196 4.516 4.320 -0.001 0.000 0.203 25 K C 1.376 177.970 176.600 -0.009 0.000 1.077 25 K CA -0.293 55.989 56.287 -0.009 0.000 1.051 25 K CB 0.226 32.721 32.500 -0.008 0.000 0.907 25 K HN 0.132 nan 8.250 nan 0.000 0.554 26 R N 1.581 122.076 120.500 -0.008 0.000 2.221 26 R HA 0.001 4.340 4.340 -0.001 0.000 0.215 26 R C 0.908 177.203 176.300 -0.008 0.000 1.092 26 R CA 1.503 57.599 56.100 -0.007 0.000 0.858 26 R CB -0.099 30.198 30.300 -0.006 0.000 0.791 26 R HN 0.031 nan 8.270 nan 0.000 0.442 27 R N 1.601 122.096 120.500 -0.008 0.000 2.362 27 R HA -0.055 4.285 4.340 -0.001 0.000 0.204 27 R C 1.047 177.341 176.300 -0.010 0.000 1.088 27 R CA 0.394 56.489 56.100 -0.009 0.000 1.121 27 R CB -0.447 29.848 30.300 -0.008 0.000 0.954 27 R HN 0.367 nan 8.270 nan 0.000 0.478 28 K N 1.085 121.478 120.400 -0.011 0.000 2.504 28 K HA 0.032 4.351 4.320 -0.001 0.000 0.199 28 K C -0.450 176.141 176.600 -0.014 0.000 1.028 28 K CA 0.113 56.393 56.287 -0.013 0.000 1.164 28 K CB 0.226 32.718 32.500 -0.013 0.000 0.877 28 K HN -0.120 nan 8.250 nan 0.000 0.508 29 T N 2.796 117.342 114.554 -0.013 0.000 2.695 29 T HA -0.022 4.327 4.350 -0.001 0.000 0.264 29 T C 0.034 174.724 174.700 -0.018 0.000 0.993 29 T CA 0.453 62.545 62.100 -0.014 0.000 1.248 29 T CB -0.252 68.608 68.868 -0.013 0.000 0.946 29 T HN 0.263 nan 8.240 nan 0.000 0.526 30 R N 2.960 123.448 120.500 -0.020 0.000 2.504 30 R HA 0.030 4.369 4.340 -0.001 0.000 0.291 30 R C 0.340 176.622 176.300 -0.030 0.000 0.974 30 R CA 0.296 56.381 56.100 -0.025 0.000 1.077 30 R CB 0.199 30.483 30.300 -0.027 0.000 0.926 30 R HN 0.277 nan 8.270 nan 0.000 0.407 31 K N 3.812 124.193 120.400 -0.031 0.000 2.527 31 K HA 0.073 4.393 4.320 -0.001 0.000 0.240 31 K C -0.634 175.940 176.600 -0.045 0.000 0.989 31 K CA -0.462 55.804 56.287 -0.035 0.000 0.985 31 K CB 0.606 33.091 32.500 -0.025 0.000 1.221 31 K HN 0.525 nan 8.250 nan 0.000 0.458 32 E N 1.656 121.818 120.200 -0.063 0.000 2.345 32 E HA 0.512 4.861 4.350 -0.001 0.000 0.259 32 E C -0.510 176.027 176.600 -0.104 0.000 1.117 32 E CA -0.805 55.545 56.400 -0.084 0.000 0.913 32 E CB 1.203 30.838 29.700 -0.107 0.000 1.057 32 E HN 0.462 nan 8.360 nan 0.000 0.432 33 S N 0.419 116.053 115.700 -0.110 0.000 2.643 33 S HA 0.215 4.684 4.470 -0.001 0.000 0.270 33 S C -0.669 173.892 174.600 -0.064 0.000 1.166 33 S CA -0.867 57.279 58.200 -0.091 0.000 0.815 33 S CB 0.173 63.381 63.200 0.013 0.000 1.139 33 S HN 0.576 nan 8.310 nan 0.000 0.472 34 Y N 0.749 121.131 120.300 0.137 0.000 2.461 34 Y HA 0.416 4.966 4.550 -0.001 0.000 0.277 34 Y C 2.437 178.460 175.900 0.205 0.000 1.182 34 Y CA 0.198 58.458 58.100 0.266 0.000 1.276 34 Y CB -0.424 38.150 38.460 0.191 0.000 1.087 34 Y HN 0.862 nan 8.280 nan 0.000 0.519 35 A N 1.398 124.345 122.820 0.212 0.000 1.884 35 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 35 A C 2.176 179.808 177.584 0.080 0.000 1.197 35 A CA 2.389 54.508 52.037 0.135 0.000 0.637 35 A CB -1.105 17.933 19.000 0.064 0.000 0.827 35 A HN 0.668 nan 8.150 nan 0.000 0.450 36 I N -4.066 116.439 120.570 -0.109 0.000 2.493 36 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 36 I C 2.168 178.178 176.117 -0.179 0.000 1.160 36 I CA 1.523 62.694 61.300 -0.215 0.000 1.445 36 I CB -0.520 37.236 38.000 -0.407 0.000 1.086 36 I HN 0.365 nan 8.210 nan 0.000 0.433 37 Y N 1.160 121.555 120.300 0.158 0.000 2.314 37 Y HA 0.023 4.572 4.550 -0.001 0.000 0.294 37 Y C 2.713 178.708 175.900 0.158 0.000 1.119 37 Y CA 0.875 59.071 58.100 0.160 0.000 1.179 37 Y CB -0.681 37.891 38.460 0.185 0.000 1.025 37 Y HN -0.084 nan 8.280 nan 0.000 0.541 38 V N -0.510 119.588 119.914 0.306 0.000 2.407 38 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 38 V C 1.998 178.183 176.094 0.152 0.000 1.055 38 V CA 1.931 64.356 62.300 0.209 0.000 1.049 38 V CB -0.808 31.134 31.823 0.199 0.000 0.662 38 V HN 0.442 nan 8.190 nan 0.000 0.455 39 Y N 1.036 121.376 120.300 0.068 0.000 2.181 39 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 39 Y C 2.531 178.455 175.900 0.041 0.000 1.146 39 Y CA 1.923 60.046 58.100 0.038 0.000 1.164 39 Y CB -0.116 38.346 38.460 0.004 0.000 0.982 39 Y HN 0.165 nan 8.280 nan 0.000 0.515 40 K N -0.912 119.600 120.400 0.187 0.000 2.097 40 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 40 K C 1.930 178.556 176.600 0.043 0.000 1.049 40 K CA 1.575 57.936 56.287 0.124 0.000 0.933 40 K CB -0.346 32.246 32.500 0.153 0.000 0.717 40 K HN 0.182 nan 8.250 nan 0.000 0.442 41 V N 1.458 121.403 119.914 0.052 0.000 2.453 41 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 41 V C 2.082 178.152 176.094 -0.039 0.000 1.048 41 V CA 1.149 63.462 62.300 0.020 0.000 1.049 41 V CB -0.302 31.551 31.823 0.048 0.000 0.672 41 V HN 0.264 nan 8.190 nan 0.000 0.457 42 L N 0.223 121.396 121.223 -0.083 0.000 2.083 42 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 42 L C 2.368 179.159 176.870 -0.132 0.000 1.083 42 L CA 1.928 56.696 54.840 -0.120 0.000 0.752 42 L CB -0.694 41.236 42.059 -0.215 0.000 0.899 42 L HN 0.133 nan 8.230 nan 0.000 0.433 43 K N -0.339 119.961 120.400 -0.167 0.000 2.097 43 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 43 K C 2.047 178.612 176.600 -0.057 0.000 1.050 43 K CA 1.482 57.704 56.287 -0.108 0.000 0.938 43 K CB -0.335 32.121 32.500 -0.073 0.000 0.718 43 K HN 0.587 nan 8.250 nan 0.000 0.442 44 Q N 0.525 120.294 119.800 -0.051 0.000 2.172 44 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 44 Q C 2.145 178.090 176.000 -0.092 0.000 0.964 44 Q CA 1.450 57.225 55.803 -0.047 0.000 0.855 44 Q CB -0.024 28.698 28.738 -0.026 0.000 0.918 44 Q HN 0.279 nan 8.270 nan 0.000 0.444 45 V N -3.084 116.744 119.914 -0.143 0.000 2.825 45 V HA 0.050 4.169 4.120 -0.001 0.000 0.246 45 V C 0.572 176.374 176.094 -0.487 0.000 1.068 45 V CA 0.780 62.897 62.300 -0.305 0.000 1.088 45 V CB 0.179 31.796 31.823 -0.344 0.000 0.733 45 V HN 0.248 nan 8.190 nan 0.000 0.468 46 H N 0.134 119.170 119.070 -0.056 0.000 2.490 46 H HA 0.385 4.940 4.556 -0.001 0.000 0.230 46 H C -2.348 172.941 175.328 -0.064 0.000 1.417 46 H CA -1.780 54.234 56.048 -0.055 0.000 1.449 46 H CB 1.262 30.988 29.762 -0.060 0.000 1.649 46 H HN 0.256 nan 8.280 nan 0.000 0.519 47 P HA -0.175 nan 4.420 nan 0.000 0.218 47 P C 0.665 177.974 177.300 0.015 0.000 1.150 47 P CA 1.519 64.626 63.100 0.012 0.000 0.841 47 P CB 0.433 32.141 31.700 0.013 0.000 0.784 48 D N -2.201 118.216 120.400 0.029 0.000 2.463 48 D HA 0.090 4.729 4.640 -0.001 0.000 0.224 48 D C 0.031 176.330 176.300 -0.002 0.000 1.174 48 D CA 0.442 54.451 54.000 0.015 0.000 0.829 48 D CB 0.133 40.942 40.800 0.014 0.000 0.993 48 D HN 0.141 nan 8.370 nan 0.000 0.497 49 T N 0.071 114.620 114.554 -0.008 0.000 2.823 49 T HA 0.586 4.936 4.350 -0.001 0.000 0.279 49 T C 0.554 175.227 174.700 -0.045 0.000 0.998 49 T CA -0.657 61.421 62.100 -0.038 0.000 0.994 49 T CB 2.420 71.245 68.868 -0.070 0.000 0.960 49 T HN 0.031 nan 8.240 nan 0.000 0.448 50 G N 0.972 109.758 108.800 -0.022 0.000 2.671 50 G HA2 0.823 4.782 3.960 -0.001 0.000 0.275 50 G HA3 0.823 4.782 3.960 -0.001 0.000 0.275 50 G C -1.254 173.650 174.900 0.007 0.000 1.368 50 G CA -0.691 44.416 45.100 0.012 0.000 1.044 50 G HN 0.796 nan 8.290 nan 0.000 0.543 51 I N -0.086 120.520 120.570 0.060 0.000 2.680 51 I HA 0.351 4.521 4.170 -0.001 0.000 0.291 51 I C 0.260 176.420 176.117 0.072 0.000 1.244 51 I CA -0.707 60.624 61.300 0.051 0.000 1.042 51 I CB 1.985 40.016 38.000 0.053 0.000 1.277 51 I HN 0.732 nan 8.210 nan 0.000 0.423 52 S N 4.186 119.913 115.700 0.044 0.000 2.608 52 S HA 0.223 4.692 4.470 -0.001 0.000 0.261 52 S C 0.925 175.553 174.600 0.047 0.000 1.314 52 S CA 0.031 58.255 58.200 0.040 0.000 0.992 52 S CB 1.603 64.818 63.200 0.024 0.000 0.935 52 S HN 0.691 nan 8.310 nan 0.000 0.564 53 S N 1.204 116.927 115.700 0.038 0.000 2.368 53 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 53 S C 1.840 176.462 174.600 0.037 0.000 1.029 53 S CA 1.274 59.496 58.200 0.037 0.000 0.988 53 S CB -0.443 62.772 63.200 0.024 0.000 0.838 53 S HN 0.740 nan 8.310 nan 0.000 0.462 54 K N 1.314 121.732 120.400 0.030 0.000 2.057 54 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 54 K C 2.337 178.957 176.600 0.033 0.000 1.049 54 K CA 1.227 57.531 56.287 0.028 0.000 0.931 54 K CB -0.290 32.222 32.500 0.020 0.000 0.714 54 K HN 0.327 nan 8.250 nan 0.000 0.440 55 A N 0.986 123.824 122.820 0.031 0.000 1.930 55 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 55 A C 2.087 179.699 177.584 0.047 0.000 1.175 55 A CA 1.381 53.436 52.037 0.030 0.000 0.627 55 A CB -0.366 18.646 19.000 0.019 0.000 0.815 55 A HN 0.250 nan 8.150 nan 0.000 0.443 56 M N -0.246 119.392 119.600 0.062 0.000 2.229 56 M HA -0.046 4.434 4.480 -0.001 0.000 0.264 56 M C 2.160 178.514 176.300 0.091 0.000 1.063 56 M CA 2.016 57.368 55.300 0.087 0.000 1.114 56 M CB -0.590 32.069 32.600 0.097 0.000 1.387 56 M HN 0.329 nan 8.290 nan 0.000 0.420 57 S N -0.117 115.627 115.700 0.073 0.000 2.383 57 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 57 S C 1.831 176.482 174.600 0.086 0.000 1.026 57 S CA 1.119 59.364 58.200 0.075 0.000 0.981 57 S CB -0.345 62.888 63.200 0.055 0.000 0.818 57 S HN 0.519 nan 8.310 nan 0.000 0.472 58 I N 1.914 122.528 120.570 0.074 0.000 2.179 58 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 58 I C 2.368 178.558 176.117 0.121 0.000 1.088 58 I CA 1.342 62.689 61.300 0.078 0.000 1.357 58 I CB -1.252 36.774 38.000 0.043 0.000 1.051 58 I HN 0.385 nan 8.210 nan 0.000 0.409 59 M N 0.157 119.826 119.600 0.115 0.000 2.117 59 M HA -0.211 4.269 4.480 -0.001 0.000 0.262 59 M C 2.058 178.488 176.300 0.218 0.000 1.065 59 M CA 1.523 56.924 55.300 0.169 0.000 1.114 59 M CB -1.810 30.869 32.600 0.131 0.000 1.361 59 M HN 0.283 nan 8.290 nan 0.000 0.408 60 N N 0.420 119.230 118.700 0.183 0.000 2.084 60 N HA -0.103 4.636 4.740 -0.001 0.000 0.190 60 N C 1.616 177.232 175.510 0.177 0.000 1.030 60 N CA 1.887 55.063 53.050 0.209 0.000 0.849 60 N CB -0.063 38.533 38.487 0.181 0.000 1.012 60 N HN 0.195 nan 8.380 nan 0.000 0.423 61 S N -0.379 115.412 115.700 0.151 0.000 2.370 61 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 61 S C 1.601 176.284 174.600 0.138 0.000 1.033 61 S CA 0.982 59.258 58.200 0.127 0.000 1.011 61 S CB -0.581 62.688 63.200 0.115 0.000 0.852 61 S HN 0.483 nan 8.310 nan 0.000 0.457 62 F N 2.650 122.616 119.950 0.027 0.000 2.069 62 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 62 F C 2.140 177.929 175.800 -0.018 0.000 1.113 62 F CA 1.242 59.246 58.000 0.007 0.000 1.214 62 F CB -0.751 38.248 39.000 -0.002 0.000 0.978 62 F HN -0.020 nan 8.300 nan 0.000 0.474 63 V N 0.945 120.742 119.914 -0.196 0.000 2.343 63 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 63 V C 2.296 178.207 176.094 -0.305 0.000 1.051 63 V CA 2.077 64.106 62.300 -0.452 0.000 1.036 63 V CB -0.896 30.568 31.823 -0.598 0.000 0.654 63 V HN 0.386 nan 8.190 nan 0.000 0.451 64 N N 0.195 118.844 118.700 -0.084 0.000 2.166 64 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 64 N C 1.691 177.224 175.510 0.038 0.000 1.019 64 N CA 1.764 54.842 53.050 0.047 0.000 0.856 64 N CB -0.340 38.203 38.487 0.094 0.000 0.993 64 N HN 0.570 nan 8.380 nan 0.000 0.426 65 D N 0.541 120.917 120.400 -0.039 0.000 2.084 65 D HA -0.071 4.569 4.640 -0.001 0.000 0.196 65 D C 1.933 178.176 176.300 -0.094 0.000 0.985 65 D CA 0.697 54.673 54.000 -0.039 0.000 0.826 65 D CB -0.061 40.723 40.800 -0.027 0.000 0.978 65 D HN -0.075 nan 8.370 nan 0.000 0.456 66 V N 0.425 120.180 119.914 -0.265 0.000 2.407 66 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 66 V C 2.237 178.243 176.094 -0.147 0.000 1.055 66 V CA 1.607 63.744 62.300 -0.272 0.000 1.049 66 V CB -0.768 30.747 31.823 -0.513 0.000 0.662 66 V HN 0.239 nan 8.190 nan 0.000 0.455 67 F N 1.363 121.181 119.950 -0.220 0.000 2.069 67 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 67 F C 2.422 178.170 175.800 -0.086 0.000 1.113 67 F CA 2.249 60.169 58.000 -0.134 0.000 1.214 67 F CB -0.164 38.785 39.000 -0.085 0.000 0.978 67 F HN 0.182 nan 8.300 nan 0.000 0.474 68 E N 0.013 120.331 120.200 0.197 0.000 2.051 68 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 68 E C 2.309 178.879 176.600 -0.049 0.000 0.991 68 E CA 1.414 57.874 56.400 0.101 0.000 0.799 68 E CB -0.209 29.566 29.700 0.125 0.000 0.748 68 E HN 0.460 nan 8.360 nan 0.000 0.449 69 R N 0.334 120.798 120.500 -0.060 0.000 2.081 69 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 69 R C 2.422 178.652 176.300 -0.117 0.000 1.131 69 R CA 1.080 57.137 56.100 -0.072 0.000 0.960 69 R CB -0.312 29.952 30.300 -0.060 0.000 0.856 69 R HN 0.219 nan 8.270 nan 0.000 0.436 70 I N 0.530 120.996 120.570 -0.173 0.000 2.286 70 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 70 I C 2.589 178.556 176.117 -0.250 0.000 1.104 70 I CA 1.056 62.236 61.300 -0.200 0.000 1.397 70 I CB -0.322 37.542 38.000 -0.226 0.000 1.072 70 I HN 0.168 nan 8.210 nan 0.000 0.417 71 A N 0.777 123.377 122.820 -0.368 0.000 1.930 71 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 71 A C 2.408 179.870 177.584 -0.202 0.000 1.175 71 A CA 1.775 53.595 52.037 -0.362 0.000 0.627 71 A CB -1.327 17.346 19.000 -0.545 0.000 0.815 71 A HN 0.453 nan 8.150 nan 0.000 0.443 72 G N -0.575 108.136 108.800 -0.147 0.000 2.402 72 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 72 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 72 G C 1.462 176.299 174.900 -0.104 0.000 1.162 72 G CA 1.241 46.287 45.100 -0.091 0.000 0.777 72 G HN 0.552 nan 8.290 nan 0.000 0.539 73 E N 0.659 120.795 120.200 -0.107 0.000 2.106 73 E HA 0.058 4.407 4.350 -0.001 0.000 0.192 73 E C 2.693 179.213 176.600 -0.133 0.000 0.984 73 E CA 1.268 57.609 56.400 -0.099 0.000 0.806 73 E CB -0.383 29.273 29.700 -0.074 0.000 0.750 73 E HN 0.303 nan 8.360 nan 0.000 0.458 74 A N -0.181 122.549 122.820 -0.150 0.000 1.898 74 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 74 A C 2.364 179.831 177.584 -0.195 0.000 1.181 74 A CA 1.782 53.724 52.037 -0.159 0.000 0.620 74 A CB -0.965 17.934 19.000 -0.168 0.000 0.819 74 A HN 0.313 nan 8.150 nan 0.000 0.442 75 S N -0.408 115.173 115.700 -0.198 0.000 2.353 75 S HA -0.222 4.248 4.470 -0.001 0.000 0.222 75 S C 2.215 176.646 174.600 -0.283 0.000 1.035 75 S CA 1.695 59.753 58.200 -0.237 0.000 1.025 75 S CB -0.327 62.797 63.200 -0.127 0.000 0.902 75 S HN 0.635 nan 8.310 nan 0.000 0.440 76 R N 0.373 120.708 120.500 -0.274 0.000 2.081 76 R HA 0.025 4.364 4.340 -0.001 0.000 0.235 76 R C 2.464 178.251 176.300 -0.855 0.000 1.131 76 R CA 1.449 57.203 56.100 -0.576 0.000 0.960 76 R CB -0.610 29.354 30.300 -0.561 0.000 0.856 76 R HN 0.390 nan 8.270 nan 0.000 0.436 77 L N 0.356 121.315 121.223 -0.440 0.000 1.990 77 L HA -0.249 4.090 4.340 -0.001 0.000 0.213 77 L C 2.617 179.406 176.870 -0.136 0.000 1.072 77 L CA 1.586 56.309 54.840 -0.195 0.000 0.755 77 L CB -0.546 41.458 42.059 -0.091 0.000 0.889 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 A N -1.126 121.577 122.820 -0.196 0.000 1.902 78 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 78 A C 1.898 179.406 177.584 -0.128 0.000 1.181 78 A CA 1.711 53.646 52.037 -0.170 0.000 0.623 78 A CB -0.917 17.931 19.000 -0.253 0.000 0.818 78 A HN 0.529 nan 8.150 nan 0.000 0.443 79 H N -2.410 116.580 119.070 -0.133 0.000 2.321 79 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 79 H C 1.965 177.326 175.328 0.055 0.000 1.087 79 H CA 1.832 57.837 56.048 -0.072 0.000 1.319 79 H CB -0.167 29.518 29.762 -0.127 0.000 1.379 79 H HN 0.569 nan 8.280 nan 0.000 0.501 80 Y N 0.624 120.993 120.300 0.115 0.000 2.207 80 Y HA -0.178 4.372 4.550 -0.001 0.000 0.287 80 Y C 1.874 177.796 175.900 0.036 0.000 1.156 80 Y CA 0.863 58.997 58.100 0.057 0.000 1.182 80 Y CB -0.408 38.072 38.460 0.033 0.000 0.979 80 Y HN 0.322 nan 8.280 nan 0.000 0.521 81 N N 0.330 119.139 118.700 0.182 0.000 2.322 81 N HA -0.012 4.727 4.740 -0.001 0.000 0.194 81 N C -0.236 175.315 175.510 0.069 0.000 1.126 81 N CA 0.199 53.308 53.050 0.099 0.000 0.845 81 N CB 0.039 38.564 38.487 0.063 0.000 0.976 81 N HN 0.266 nan 8.380 nan 0.000 0.475 82 K N 0.745 121.197 120.400 0.088 0.000 3.244 82 K HA -0.163 4.157 4.320 -0.001 0.000 0.270 82 K C -0.745 175.877 176.600 0.038 0.000 1.016 82 K CA 0.576 56.906 56.287 0.071 0.000 0.754 82 K CB -0.687 31.847 32.500 0.057 0.000 1.326 82 K HN 0.095 nan 8.250 nan 0.000 0.465 83 R N 0.052 120.560 120.500 0.013 0.000 2.599 83 R HA 0.215 4.554 4.340 -0.001 0.000 0.295 83 R C 0.956 177.227 176.300 -0.048 0.000 0.963 83 R CA -0.508 55.582 56.100 -0.018 0.000 0.883 83 R CB 1.603 31.883 30.300 -0.034 0.000 1.171 83 R HN 0.260 nan 8.270 nan 0.000 0.450 84 S N -0.701 114.978 115.700 -0.034 0.000 2.575 84 S HA 0.088 4.558 4.470 -0.001 0.000 0.215 84 S C 0.333 174.892 174.600 -0.068 0.000 0.966 84 S CA -0.118 58.055 58.200 -0.045 0.000 0.911 84 S CB 0.236 63.430 63.200 -0.010 0.000 0.780 84 S HN 0.435 nan 8.310 nan 0.000 0.514 85 T N 2.458 116.970 114.554 -0.070 0.000 2.807 85 T HA 0.558 4.907 4.350 -0.001 0.000 0.279 85 T C -0.514 174.133 174.700 -0.088 0.000 0.993 85 T CA -0.484 61.576 62.100 -0.067 0.000 0.970 85 T CB 1.429 70.272 68.868 -0.042 0.000 0.950 85 T HN 0.206 nan 8.240 nan 0.000 0.441 86 I N 3.980 124.494 120.570 -0.093 0.000 2.297 86 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 86 I C 1.082 177.153 176.117 -0.078 0.000 1.033 86 I CA -0.368 60.871 61.300 -0.103 0.000 1.253 86 I CB 1.043 38.971 38.000 -0.121 0.000 1.396 86 I HN 0.733 nan 8.210 nan 0.000 0.476 87 T N 0.739 115.251 114.554 -0.070 0.000 2.919 87 T HA 0.234 4.584 4.350 -0.001 0.000 0.282 87 T C 1.254 175.916 174.700 -0.062 0.000 1.020 87 T CA -0.116 61.950 62.100 -0.055 0.000 0.994 87 T CB 1.520 70.364 68.868 -0.040 0.000 1.180 87 T HN 0.531 nan 8.240 nan 0.000 0.566 88 S N -0.160 115.508 115.700 -0.054 0.000 2.419 88 S HA -0.160 4.309 4.470 -0.001 0.000 0.233 88 S C 2.052 176.621 174.600 -0.050 0.000 1.016 88 S CA 0.870 59.036 58.200 -0.057 0.000 0.974 88 S CB -0.719 62.453 63.200 -0.047 0.000 0.786 88 S HN 0.776 nan 8.310 nan 0.000 0.492 89 R N 1.214 121.690 120.500 -0.041 0.000 2.081 89 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 89 R C 2.026 178.300 176.300 -0.044 0.000 1.131 89 R CA 1.662 57.740 56.100 -0.036 0.000 0.960 89 R CB -0.208 30.076 30.300 -0.027 0.000 0.856 89 R HN 0.389 nan 8.270 nan 0.000 0.436 90 E N 0.147 120.313 120.200 -0.057 0.000 2.107 90 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 90 E C 1.744 178.295 176.600 -0.081 0.000 0.982 90 E CA 0.793 57.151 56.400 -0.070 0.000 0.809 90 E CB -0.006 29.639 29.700 -0.092 0.000 0.756 90 E HN 0.281 nan 8.360 nan 0.000 0.459 91 I N 0.763 121.280 120.570 -0.088 0.000 2.252 91 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 91 I C 2.419 178.490 176.117 -0.077 0.000 1.102 91 I CA 1.341 62.581 61.300 -0.100 0.000 1.385 91 I CB -1.063 36.873 38.000 -0.105 0.000 1.064 91 I HN 0.251 nan 8.210 nan 0.000 0.414 92 Q N 0.736 120.500 119.800 -0.059 0.000 2.020 92 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 92 Q C 2.141 178.119 176.000 -0.037 0.000 0.982 92 Q CA 2.655 58.432 55.803 -0.043 0.000 0.838 92 Q CB -0.026 28.691 28.738 -0.034 0.000 0.899 92 Q HN 0.387 nan 8.270 nan 0.000 0.423 93 T N 0.611 115.145 114.554 -0.034 0.000 2.788 93 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 93 T C 1.745 176.428 174.700 -0.028 0.000 1.044 93 T CA 1.147 63.233 62.100 -0.024 0.000 1.139 93 T CB -0.393 68.465 68.868 -0.018 0.000 0.867 93 T HN 0.487 nan 8.240 nan 0.000 0.454 94 A N 0.854 123.646 122.820 -0.047 0.000 1.902 94 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 94 A C 2.571 180.127 177.584 -0.048 0.000 1.181 94 A CA 1.159 53.163 52.037 -0.055 0.000 0.623 94 A CB -0.963 17.984 19.000 -0.089 0.000 0.818 94 A HN 0.352 nan 8.150 nan 0.000 0.443 95 V N -0.081 119.803 119.914 -0.050 0.000 2.343 95 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 95 V C 2.649 178.732 176.094 -0.019 0.000 1.051 95 V CA 2.274 64.551 62.300 -0.039 0.000 1.036 95 V CB -0.739 31.062 31.823 -0.037 0.000 0.654 95 V HN 0.529 nan 8.190 nan 0.000 0.451 96 R N -0.714 119.776 120.500 -0.016 0.000 2.120 96 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 96 R C 2.218 178.517 176.300 -0.001 0.000 1.123 96 R CA 1.244 57.340 56.100 -0.006 0.000 0.975 96 R CB -0.258 30.038 30.300 -0.007 0.000 0.866 96 R HN 0.437 nan 8.270 nan 0.000 0.446 97 L N -0.161 121.060 121.223 -0.004 0.000 2.131 97 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 97 L C 2.208 179.080 176.870 0.002 0.000 1.087 97 L CA 0.588 55.430 54.840 0.003 0.000 0.767 97 L CB -0.154 41.909 42.059 0.007 0.000 0.917 97 L HN 0.179 nan 8.230 nan 0.000 0.441 98 L N -0.667 120.553 121.223 -0.007 0.000 2.202 98 L HA 0.115 4.454 4.340 -0.001 0.000 0.205 98 L C 0.747 177.620 176.870 0.005 0.000 1.083 98 L CA 0.936 55.773 54.840 -0.006 0.000 0.790 98 L CB 0.249 42.294 42.059 -0.023 0.000 0.942 98 L HN -0.035 nan 8.230 nan 0.000 0.452 99 L N 0.884 122.111 121.223 0.007 0.000 2.334 99 L HA 0.381 4.721 4.340 -0.001 0.000 0.277 99 L C -2.000 174.885 176.870 0.025 0.000 1.075 99 L CA -2.110 52.742 54.840 0.021 0.000 0.804 99 L CB 0.305 42.379 42.059 0.025 0.000 1.174 99 L HN -0.058 nan 8.230 nan 0.000 0.438 100 P HA 0.052 nan 4.420 nan 0.000 0.271 100 P C 0.829 178.149 177.300 0.033 0.000 1.218 100 P CA 0.033 63.150 63.100 0.029 0.000 0.780 100 P CB 0.848 32.565 31.700 0.029 0.000 0.901 101 G N 2.302 111.120 108.800 0.029 0.000 3.676 101 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.271 101 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.271 101 G C 1.454 176.385 174.900 0.053 0.000 0.946 101 G CA 1.628 46.748 45.100 0.033 0.000 0.788 101 G HN 0.551 nan 8.290 nan 0.000 1.315 102 E N -0.187 120.054 120.200 0.070 0.000 2.110 102 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 102 E C 2.556 179.268 176.600 0.187 0.000 0.988 102 E CA 0.750 57.230 56.400 0.134 0.000 0.804 102 E CB -0.446 29.323 29.700 0.115 0.000 0.745 102 E HN 0.295 nan 8.360 nan 0.000 0.458 103 L N 0.154 121.438 121.223 0.102 0.000 2.042 103 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 103 L C 2.203 179.133 176.870 0.102 0.000 1.076 103 L CA 2.058 56.953 54.840 0.092 0.000 0.749 103 L CB -1.266 40.828 42.059 0.058 0.000 0.893 103 L HN 0.227 nan 8.230 nan 0.000 0.432 104 A N -1.055 121.808 122.820 0.070 0.000 1.902 104 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 104 A C 2.440 180.046 177.584 0.036 0.000 1.181 104 A CA 1.893 53.956 52.037 0.043 0.000 0.623 104 A CB -0.498 18.517 19.000 0.024 0.000 0.818 104 A HN 0.410 nan 8.150 nan 0.000 0.443 105 K N -1.055 119.366 120.400 0.035 0.000 2.009 105 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 105 K C 2.008 178.552 176.600 -0.092 0.000 1.049 105 K CA 1.739 58.000 56.287 -0.043 0.000 0.929 105 K CB -0.340 32.111 32.500 -0.083 0.000 0.714 105 K HN 0.688 nan 8.250 nan 0.000 0.440 106 H N -0.621 118.449 119.070 0.001 0.000 2.389 106 H HA -0.042 4.514 4.556 -0.001 0.000 0.299 106 H C 2.038 177.366 175.328 -0.000 0.000 1.081 106 H CA 1.206 57.254 56.048 0.001 0.000 1.345 106 H CB 0.030 29.794 29.762 0.003 0.000 1.393 106 H HN 0.376 nan 8.280 nan 0.000 0.520 107 A N 0.825 123.713 122.820 0.114 0.000 1.902 107 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 107 A C 2.791 180.387 177.584 0.019 0.000 1.181 107 A CA 1.395 53.465 52.037 0.056 0.000 0.623 107 A CB -0.840 18.183 19.000 0.038 0.000 0.818 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 V N -0.346 119.571 119.914 0.004 0.000 2.343 108 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 108 V C 2.843 178.925 176.094 -0.020 0.000 1.051 108 V CA 2.310 64.600 62.300 -0.015 0.000 1.036 108 V CB -0.610 31.199 31.823 -0.023 0.000 0.654 108 V HN 0.688 nan 8.190 nan 0.000 0.451 109 S N -0.792 114.890 115.700 -0.030 0.000 2.382 109 S HA -0.201 4.268 4.470 -0.001 0.000 0.228 109 S C 1.985 176.582 174.600 -0.006 0.000 1.027 109 S CA 1.492 59.672 58.200 -0.034 0.000 0.991 109 S CB -0.207 62.948 63.200 -0.075 0.000 0.823 109 S HN 0.624 nan 8.310 nan 0.000 0.469 110 E N 0.544 120.752 120.200 0.012 0.000 2.072 110 E HA 0.008 4.358 4.350 -0.001 0.000 0.190 110 E C 2.278 178.881 176.600 0.006 0.000 0.982 110 E CA 1.025 57.437 56.400 0.019 0.000 0.803 110 E CB -1.032 28.688 29.700 0.033 0.000 0.755 110 E HN 0.617 nan 8.360 nan 0.000 0.453 111 G N 0.787 109.585 108.800 -0.004 0.000 2.421 111 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 111 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 111 G C 1.695 176.586 174.900 -0.014 0.000 1.171 111 G CA 1.452 46.542 45.100 -0.017 0.000 0.775 111 G HN 0.230 nan 8.290 nan 0.000 0.543 112 T N 0.290 114.837 114.554 -0.011 0.000 2.833 112 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 112 T C 2.187 176.891 174.700 0.006 0.000 1.054 112 T CA 1.522 63.619 62.100 -0.005 0.000 1.135 112 T CB -0.099 68.763 68.868 -0.009 0.000 0.869 112 T HN 0.422 nan 8.240 nan 0.000 0.466 113 K N 1.112 121.517 120.400 0.008 0.000 2.025 113 K HA 0.020 4.340 4.320 -0.001 0.000 0.207 113 K C 2.538 179.156 176.600 0.030 0.000 1.049 113 K CA 1.175 57.472 56.287 0.017 0.000 0.933 113 K CB -0.311 32.199 32.500 0.016 0.000 0.714 113 K HN 0.265 nan 8.250 nan 0.000 0.438 114 A N 0.786 123.621 122.820 0.024 0.000 1.933 114 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 114 A C 2.191 179.810 177.584 0.059 0.000 1.175 114 A CA 1.521 53.578 52.037 0.034 0.000 0.628 114 A CB -0.501 18.501 19.000 0.003 0.000 0.814 114 A HN 0.189 nan 8.150 nan 0.000 0.444 115 V N -0.481 119.453 119.914 0.034 0.000 2.548 115 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 115 V C 2.673 178.837 176.094 0.118 0.000 1.055 115 V CA 2.300 64.638 62.300 0.062 0.000 1.065 115 V CB -1.095 30.738 31.823 0.017 0.000 0.681 115 V HN 0.590 nan 8.190 nan 0.000 0.462 116 T N -0.121 114.477 114.554 0.073 0.000 2.701 116 T HA -0.196 4.154 4.350 -0.001 0.000 0.263 116 T C 1.963 176.705 174.700 0.071 0.000 1.040 116 T CA 1.866 64.003 62.100 0.061 0.000 1.147 116 T CB -0.181 68.707 68.868 0.035 0.000 0.865 116 T HN 0.371 nan 8.240 nan 0.000 0.426 117 K N 0.856 121.301 120.400 0.074 0.000 1.987 117 K HA -0.198 4.121 4.320 -0.001 0.000 0.216 117 K C 2.025 178.681 176.600 0.093 0.000 1.051 117 K CA 1.772 58.101 56.287 0.070 0.000 0.942 117 K CB -1.122 31.421 32.500 0.071 0.000 0.722 117 K HN 0.373 nan 8.250 nan 0.000 0.444 118 Y N 1.417 121.719 120.300 0.003 0.000 2.132 118 Y HA -0.337 4.213 4.550 -0.001 0.000 0.280 118 Y C 2.033 177.933 175.900 0.002 0.000 1.193 118 Y CA 2.742 60.844 58.100 0.003 0.000 1.157 118 Y CB -0.844 37.617 38.460 0.002 0.000 0.966 118 Y HN 0.250 nan 8.280 nan 0.000 0.511 119 T N -0.825 113.780 114.554 0.084 0.000 2.614 119 T HA -0.170 4.179 4.350 -0.001 0.000 0.263 119 T C 1.683 176.341 174.700 -0.070 0.000 1.055 119 T CA 1.803 63.896 62.100 -0.011 0.000 1.162 119 T CB -0.601 68.302 68.868 0.057 0.000 0.863 119 T HN 0.270 nan 8.240 nan 0.000 0.414 120 S N 1.464 117.148 115.700 -0.026 0.000 2.981 120 S HA 0.380 4.849 4.470 -0.001 0.000 0.235 120 S C 0.407 174.976 174.600 -0.052 0.000 0.983 120 S CA -0.315 57.866 58.200 -0.031 0.000 1.051 120 S CB -0.619 62.576 63.200 -0.009 0.000 0.814 120 S HN 0.551 nan 8.310 nan 0.000 0.518 121 A N 1.439 124.198 122.820 -0.102 0.000 2.318 121 A HA 0.640 4.959 4.320 -0.001 0.000 0.324 121 A C 0.267 177.769 177.584 -0.137 0.000 1.170 121 A CA -0.894 51.074 52.037 -0.116 0.000 0.810 121 A CB 0.710 19.624 19.000 -0.143 0.000 1.198 121 A HN 0.236 nan 8.150 nan 0.000 0.484 122 K N 0.000 120.347 120.400 -0.088 0.000 2.780 122 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 122 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 122 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543