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 3e89_1_B DATA FIRST_RESID 19 DATA SEQUENCE WKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDGN DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.555 176.519 0.059 0.000 1.175 19 W CA 0.000 57.371 57.345 0.043 0.000 1.226 19 W CB 0.000 29.483 29.460 0.038 0.000 1.126 20 K N 0.831 121.263 120.400 0.053 0.000 2.209 20 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 20 K C 1.465 178.127 176.600 0.103 0.000 1.048 20 K CA 1.815 58.143 56.287 0.069 0.000 0.940 20 K CB -0.179 32.339 32.500 0.031 0.000 0.729 20 K HN 0.497 nan 8.250 nan 0.000 0.451 21 D N 1.135 121.583 120.400 0.080 0.000 2.078 21 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 21 D C 1.705 178.099 176.300 0.157 0.000 0.990 21 D CA 1.366 55.427 54.000 0.102 0.000 0.827 21 D CB 0.245 41.081 40.800 0.059 0.000 0.975 21 D HN -0.101 nan 8.370 nan 0.000 0.451 22 K N 0.501 120.968 120.400 0.112 0.000 2.148 22 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 22 K C 2.093 178.763 176.600 0.117 0.000 1.050 22 K CA 0.722 57.072 56.287 0.104 0.000 0.942 22 K CB -0.459 32.083 32.500 0.070 0.000 0.724 22 K HN 0.465 nan 8.250 nan 0.000 0.446 23 E N 0.273 120.549 120.200 0.126 0.000 2.058 23 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 23 E C 1.912 178.619 176.600 0.177 0.000 0.997 23 E CA 1.022 57.501 56.400 0.131 0.000 0.801 23 E CB -0.185 29.590 29.700 0.125 0.000 0.746 23 E HN 0.259 nan 8.360 nan 0.000 0.450 24 F N 1.388 121.392 119.950 0.091 0.000 2.146 24 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 24 F C 2.295 178.223 175.800 0.213 0.000 1.096 24 F CA 1.645 59.726 58.000 0.136 0.000 1.275 24 F CB -0.055 38.982 39.000 0.062 0.000 1.008 24 F HN 0.030 nan 8.300 nan 0.000 0.480 25 Q N -0.154 119.702 119.800 0.093 0.000 2.084 25 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 25 Q C 2.297 178.315 176.000 0.031 0.000 0.978 25 Q CA 1.920 57.744 55.803 0.035 0.000 0.844 25 Q CB -0.428 28.381 28.738 0.117 0.000 0.898 25 Q HN 0.372 nan 8.270 nan 0.000 0.426 26 V N 0.975 120.911 119.914 0.037 0.000 2.358 26 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 26 V C 2.148 178.234 176.094 -0.014 0.000 1.047 26 V CA 1.431 63.743 62.300 0.019 0.000 1.035 26 V CB -0.442 31.401 31.823 0.034 0.000 0.658 26 V HN 0.347 nan 8.190 nan 0.000 0.452 27 L N -1.217 120.012 121.223 0.009 0.000 2.083 27 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 27 L C 2.373 179.172 176.870 -0.119 0.000 1.083 27 L CA 1.695 56.551 54.840 0.028 0.000 0.752 27 L CB -0.562 41.611 42.059 0.189 0.000 0.899 27 L HN 0.380 nan 8.230 nan 0.000 0.433 28 F N 0.336 120.069 119.950 -0.362 0.000 2.075 28 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 28 F C 2.270 177.812 175.800 -0.431 0.000 1.113 28 F CA 1.632 59.260 58.000 -0.619 0.000 1.218 28 F CB -0.442 38.240 39.000 -0.530 0.000 0.984 28 F HN -0.259 nan 8.300 nan 0.000 0.472 29 V N 0.983 120.727 119.914 -0.282 0.000 2.287 29 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 29 V C 2.576 178.486 176.094 -0.307 0.000 1.053 29 V CA 2.202 64.327 62.300 -0.292 0.000 1.027 29 V CB -0.880 30.889 31.823 -0.089 0.000 0.646 29 V HN 0.405 nan 8.190 nan 0.000 0.447 30 L N -0.449 120.639 121.223 -0.225 0.000 2.042 30 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 30 L C 2.627 179.348 176.870 -0.248 0.000 1.076 30 L CA 2.030 56.762 54.840 -0.180 0.000 0.749 30 L CB -0.921 41.072 42.059 -0.110 0.000 0.893 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 T N -0.086 114.233 114.554 -0.390 0.000 2.737 31 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 31 T C 1.950 176.391 174.700 -0.431 0.000 1.038 31 T CA 1.024 62.855 62.100 -0.448 0.000 1.144 31 T CB -0.032 68.384 68.868 -0.753 0.000 0.866 31 T HN 0.071 nan 8.240 nan 0.000 0.434 32 I N 1.253 121.470 120.570 -0.588 0.000 2.179 32 I HA -0.076 4.093 4.170 -0.002 0.000 0.242 32 I C 2.364 178.330 176.117 -0.251 0.000 1.088 32 I CA 1.242 62.258 61.300 -0.472 0.000 1.357 32 I CB -1.299 36.313 38.000 -0.646 0.000 1.051 32 I HN 0.276 nan 8.210 nan 0.000 0.409 33 L N 0.070 121.162 121.223 -0.219 0.000 2.083 33 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 33 L C 2.505 179.350 176.870 -0.042 0.000 1.083 33 L CA 1.493 56.268 54.840 -0.108 0.000 0.752 33 L CB -0.957 41.047 42.059 -0.091 0.000 0.899 33 L HN 0.249 nan 8.230 nan 0.000 0.433 34 T N 0.135 114.656 114.554 -0.055 0.000 2.821 34 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 34 T C 1.982 176.772 174.700 0.150 0.000 1.046 34 T CA 1.016 63.144 62.100 0.046 0.000 1.139 34 T CB -0.124 68.721 68.868 -0.038 0.000 0.871 34 T HN 0.201 nan 8.240 nan 0.000 0.454 35 L N 0.160 121.408 121.223 0.041 0.000 2.109 35 L HA 0.043 4.382 4.340 -0.002 0.000 0.207 35 L C 2.380 179.313 176.870 0.105 0.000 1.086 35 L CA 0.979 55.876 54.840 0.095 0.000 0.760 35 L CB -0.486 41.558 42.059 -0.026 0.000 0.910 35 L HN 0.268 nan 8.230 nan 0.000 0.437 36 I N -0.907 119.686 120.570 0.038 0.000 2.252 36 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 36 I C 2.838 178.994 176.117 0.066 0.000 1.102 36 I CA 1.325 62.646 61.300 0.034 0.000 1.385 36 I CB -0.240 37.756 38.000 -0.006 0.000 1.064 36 I HN 0.221 nan 8.210 nan 0.000 0.414 37 S N 0.810 116.564 115.700 0.090 0.000 2.383 37 S HA -0.155 4.314 4.470 -0.002 0.000 0.229 37 S C 2.070 176.725 174.600 0.092 0.000 1.030 37 S CA 1.766 60.028 58.200 0.104 0.000 1.002 37 S CB -0.577 62.714 63.200 0.151 0.000 0.829 37 S HN 0.556 nan 8.310 nan 0.000 0.467 38 G N -0.122 108.764 108.800 0.144 0.000 2.421 38 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.217 38 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.217 38 G C 1.485 176.523 174.900 0.230 0.000 1.143 38 G CA 1.216 46.366 45.100 0.083 0.000 0.784 38 G HN 0.562 nan 8.290 nan 0.000 0.541 39 T N 1.504 116.171 114.554 0.188 0.000 2.746 39 T HA -0.037 4.311 4.350 -0.002 0.000 0.267 39 T C 2.368 177.111 174.700 0.072 0.000 1.039 39 T CA 0.857 63.049 62.100 0.153 0.000 1.142 39 T CB -0.128 68.796 68.868 0.095 0.000 0.866 39 T HN 0.239 nan 8.240 nan 0.000 0.444 40 I N 0.135 120.720 120.570 0.025 0.000 2.286 40 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 40 I C 2.116 178.157 176.117 -0.126 0.000 1.115 40 I CA 1.262 62.541 61.300 -0.036 0.000 1.392 40 I CB -0.350 37.637 38.000 -0.022 0.000 1.065 40 I HN 0.152 nan 8.210 nan 0.000 0.418 41 F N 1.104 120.838 119.950 -0.361 0.000 2.084 41 F HA -0.249 4.278 4.527 -0.001 0.000 0.296 41 F C 2.319 177.756 175.800 -0.604 0.000 1.111 41 F CA 1.662 59.251 58.000 -0.685 0.000 1.224 41 F CB -0.495 37.658 39.000 -1.412 0.000 0.991 41 F HN -0.061 nan 8.300 nan 0.000 0.471 42 Y N 0.174 120.381 120.300 -0.156 0.000 2.314 42 Y HA -0.174 4.375 4.550 -0.002 0.000 0.293 42 Y C 2.895 178.666 175.900 -0.214 0.000 1.129 42 Y CA 1.126 59.139 58.100 -0.146 0.000 1.201 42 Y CB -0.789 37.706 38.460 0.059 0.000 0.999 42 Y HN 0.188 nan 8.280 nan 0.000 0.541 43 S N -1.089 114.586 115.700 -0.041 0.000 2.428 43 S HA -0.160 4.309 4.470 -0.002 0.000 0.230 43 S C 1.877 176.396 174.600 -0.136 0.000 1.014 43 S CA 1.414 59.568 58.200 -0.077 0.000 0.957 43 S CB -0.926 62.245 63.200 -0.048 0.000 0.784 43 S HN 0.554 nan 8.310 nan 0.000 0.499 44 T N -0.686 113.737 114.554 -0.218 0.000 2.988 44 T HA 0.224 4.573 4.350 -0.002 0.000 0.240 44 T C 1.804 176.333 174.700 -0.285 0.000 1.014 44 T CA 0.705 62.671 62.100 -0.225 0.000 1.155 44 T CB -0.784 67.952 68.868 -0.220 0.000 0.872 44 T HN 0.183 nan 8.240 nan 0.000 0.440 45 V N 1.916 121.519 119.914 -0.517 0.000 2.453 45 V HA 0.024 4.142 4.120 -0.002 0.000 0.247 45 V C 2.514 178.431 176.094 -0.295 0.000 1.048 45 V CA 1.511 63.489 62.300 -0.537 0.000 1.049 45 V CB -0.476 30.609 31.823 -1.230 0.000 0.672 45 V HN 0.467 nan 8.190 nan 0.000 0.457 46 E N -0.147 119.913 120.200 -0.232 0.000 2.481 46 E HA 0.194 4.542 4.350 -0.002 0.000 0.198 46 E C 1.498 178.081 176.600 -0.027 0.000 1.027 46 E CA 0.661 57.053 56.400 -0.013 0.000 0.900 46 E CB 0.446 30.271 29.700 0.209 0.000 0.993 46 E HN 0.592 nan 8.360 nan 0.000 0.482 47 G N 2.178 110.924 108.800 -0.090 0.000 2.338 47 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.296 47 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.296 47 G C 0.046 174.883 174.900 -0.105 0.000 1.040 47 G CA 0.374 45.424 45.100 -0.083 0.000 1.004 47 G HN 0.157 nan 8.290 nan 0.000 0.509 48 L N -0.594 120.548 121.223 -0.136 0.000 2.334 48 L HA 0.574 4.913 4.340 -0.002 0.000 0.272 48 L C 1.333 178.129 176.870 -0.123 0.000 1.020 48 L CA -1.247 53.477 54.840 -0.193 0.000 0.812 48 L CB 1.196 43.067 42.059 -0.313 0.000 1.264 48 L HN 0.134 nan 8.230 nan 0.000 0.439 49 R N 1.763 122.192 120.500 -0.118 0.000 2.643 49 R HA 0.060 4.399 4.340 -0.002 0.000 0.270 49 R C -1.588 174.681 176.300 -0.051 0.000 1.061 49 R CA -1.368 54.687 56.100 -0.075 0.000 1.107 49 R CB 0.481 30.738 30.300 -0.070 0.000 0.999 49 R HN 0.339 nan 8.270 nan 0.000 0.460 50 P HA -0.238 nan 4.420 nan 0.000 0.216 50 P C 1.214 178.526 177.300 0.019 0.000 1.154 50 P CA 1.127 64.226 63.100 -0.002 0.000 0.865 50 P CB 0.055 31.754 31.700 -0.002 0.000 0.789 51 I N -0.370 120.205 120.570 0.009 0.000 2.226 51 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 51 I C 1.323 177.472 176.117 0.054 0.000 1.100 51 I CA 1.927 63.245 61.300 0.031 0.000 1.374 51 I CB -0.845 37.160 38.000 0.008 0.000 1.057 51 I HN -0.170 nan 8.210 nan 0.000 0.413 52 D N 0.706 121.103 120.400 -0.006 0.000 2.123 52 D HA -0.048 4.591 4.640 -0.002 0.000 0.200 52 D C 2.273 178.594 176.300 0.034 0.000 0.976 52 D CA 1.478 55.462 54.000 -0.026 0.000 0.831 52 D CB -0.384 40.319 40.800 -0.162 0.000 0.974 52 D HN 0.456 nan 8.370 nan 0.000 0.469 53 A N 0.695 123.523 122.820 0.014 0.000 1.933 53 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 53 A C 2.110 179.807 177.584 0.189 0.000 1.175 53 A CA 1.015 53.111 52.037 0.098 0.000 0.628 53 A CB -0.636 18.435 19.000 0.118 0.000 0.814 53 A HN 0.253 nan 8.150 nan 0.000 0.444 54 L N -1.724 119.590 121.223 0.151 0.000 2.056 54 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 54 L C 2.273 179.231 176.870 0.146 0.000 1.078 54 L CA 2.305 57.231 54.840 0.143 0.000 0.749 54 L CB -1.000 41.120 42.059 0.102 0.000 0.901 54 L HN 0.501 nan 8.230 nan 0.000 0.433 55 Y N -0.861 119.472 120.300 0.054 0.000 2.165 55 Y HA -0.321 4.228 4.550 -0.002 0.000 0.286 55 Y C 2.345 178.286 175.900 0.068 0.000 1.155 55 Y CA 2.141 60.270 58.100 0.049 0.000 1.164 55 Y CB -0.551 37.933 38.460 0.039 0.000 0.978 55 Y HN 0.303 nan 8.280 nan 0.000 0.513 56 F N 0.125 120.138 119.950 0.105 0.000 2.186 56 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 56 F C 2.412 178.178 175.800 -0.057 0.000 1.090 56 F CA 1.810 59.809 58.000 -0.002 0.000 1.307 56 F CB -0.696 38.230 39.000 -0.124 0.000 1.019 56 F HN -0.027 nan 8.300 nan 0.000 0.489 57 S N -0.268 115.437 115.700 0.009 0.000 2.368 57 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 57 S C 2.226 176.805 174.600 -0.035 0.000 1.030 57 S CA 1.337 59.619 58.200 0.137 0.000 0.999 57 S CB -0.594 62.823 63.200 0.361 0.000 0.844 57 S HN 0.239 nan 8.310 nan 0.000 0.459 58 V N 2.128 121.976 119.914 -0.111 0.000 2.307 58 V HA -0.144 3.974 4.120 -0.002 0.000 0.245 58 V C 2.514 178.446 176.094 -0.270 0.000 1.045 58 V CA 1.800 63.989 62.300 -0.184 0.000 1.024 58 V CB -0.867 30.842 31.823 -0.189 0.000 0.651 58 V HN 0.573 nan 8.190 nan 0.000 0.449 59 V N -2.548 117.136 119.914 -0.385 0.000 2.626 59 V HA -0.170 3.949 4.120 -0.002 0.000 0.252 59 V C 2.117 178.037 176.094 -0.290 0.000 1.067 59 V CA 2.334 64.425 62.300 -0.348 0.000 1.081 59 V CB -1.239 30.343 31.823 -0.401 0.000 0.686 59 V HN 0.529 nan 8.190 nan 0.000 0.468 60 T N 1.282 115.599 114.554 -0.396 0.000 2.770 60 T HA 0.116 4.465 4.350 -0.002 0.000 0.263 60 T C 1.851 176.420 174.700 -0.218 0.000 1.039 60 T CA 1.851 63.731 62.100 -0.367 0.000 1.142 60 T CB -0.325 68.219 68.868 -0.539 0.000 0.868 60 T HN 0.417 nan 8.240 nan 0.000 0.435 61 L N 1.544 122.634 121.223 -0.222 0.000 2.291 61 L HA -0.013 4.326 4.340 -0.002 0.000 0.214 61 L C 2.614 179.409 176.870 -0.125 0.000 1.120 61 L CA 1.228 55.941 54.840 -0.212 0.000 0.799 61 L CB -0.865 41.012 42.059 -0.304 0.000 0.925 61 L HN 0.447 nan 8.230 nan 0.000 0.446 62 T N -5.255 109.213 114.554 -0.144 0.000 3.107 62 T HA -0.006 4.343 4.350 -0.002 0.000 0.249 62 T C 1.207 176.006 174.700 0.165 0.000 1.096 62 T CA 0.691 62.719 62.100 -0.120 0.000 1.012 62 T CB -0.088 68.667 68.868 -0.188 0.000 0.977 62 T HN 0.433 nan 8.240 nan 0.000 0.527 63 T N -1.294 113.296 114.554 0.060 0.000 6.885 63 T HA -0.270 4.079 4.350 -0.002 0.000 0.286 63 T C 1.140 175.842 174.700 0.003 0.000 2.119 63 T CA 0.791 62.907 62.100 0.027 0.000 3.358 63 T CB -2.735 66.163 68.868 0.050 0.000 1.764 63 T HN 0.364 nan 8.240 nan 0.000 1.202 64 V N 1.487 121.392 119.914 -0.016 0.000 2.343 64 V HA 0.348 4.467 4.120 -0.002 0.000 0.247 64 V C 2.284 178.369 176.094 -0.016 0.000 1.051 64 V CA 2.166 64.457 62.300 -0.015 0.000 1.036 64 V CB -1.482 30.315 31.823 -0.044 0.000 0.654 64 V HN 2.005 nan 8.190 nan 0.000 0.451 65 G N 0.230 108.999 108.800 -0.052 0.000 2.730 65 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 65 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 65 G C -0.946 173.987 174.900 0.055 0.000 1.343 65 G CA -0.058 45.031 45.100 -0.019 0.000 0.826 65 G HN 0.416 nan 8.290 nan 0.000 0.582 66 D N -0.039 120.453 120.400 0.153 0.000 2.471 66 D HA 0.561 5.200 4.640 -0.002 0.000 0.245 66 D C 1.332 177.766 176.300 0.224 0.000 1.116 66 D CA 0.531 54.701 54.000 0.283 0.000 0.853 66 D CB 0.840 41.957 40.800 0.528 0.000 1.123 66 D HN 0.892 nan 8.370 nan 0.000 0.540 67 G N 3.149 112.051 108.800 0.171 0.000 2.776 67 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.209 67 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.209 67 G C 0.969 175.937 174.900 0.113 0.000 1.145 67 G CA 0.161 45.333 45.100 0.120 0.000 0.791 67 G HN 0.443 nan 8.290 nan 0.000 0.530 68 N N -1.081 117.710 118.700 0.152 0.000 2.594 68 N HA 0.107 4.846 4.740 -0.002 0.000 0.237 68 N C -0.280 175.326 175.510 0.160 0.000 1.057 68 N CA -0.323 52.806 53.050 0.131 0.000 0.883 68 N CB 0.514 39.070 38.487 0.115 0.000 1.538 68 N HN 0.244 nan 8.380 nan 0.000 0.451 69 F N 1.969 121.951 119.950 0.053 0.000 2.397 69 F HA 0.518 5.044 4.527 -0.002 0.000 0.331 69 F C -0.376 175.410 175.800 -0.024 0.000 1.090 69 F CA -0.275 57.705 58.000 -0.035 0.000 1.065 69 F CB 1.167 40.086 39.000 -0.135 0.000 1.184 69 F HN -0.260 nan 8.300 nan 0.000 0.499 70 S N 4.866 119.836 115.700 -1.216 0.000 2.543 70 S HA 0.380 4.848 4.470 -0.002 0.000 0.271 70 S C -2.891 171.023 174.600 -1.144 0.000 1.148 70 S CA -1.133 56.568 58.200 -0.832 0.000 0.914 70 S CB 2.120 65.139 63.200 -0.302 0.000 1.096 70 S HN 0.356 nan 8.310 nan 0.000 0.471 71 P HA 0.059 nan 4.420 nan 0.000 0.260 71 P C 0.233 177.427 177.300 -0.177 0.000 1.172 71 P CA 0.325 63.266 63.100 -0.265 0.000 0.760 71 P CB 0.411 32.172 31.700 0.102 0.000 0.773 72 Q N 0.698 120.439 119.800 -0.100 0.000 2.373 72 Q HA 0.030 4.369 4.340 -0.002 0.000 0.210 72 Q C 0.891 176.910 176.000 0.033 0.000 0.913 72 Q CA 0.940 56.721 55.803 -0.036 0.000 0.911 72 Q CB -0.202 28.531 28.738 -0.008 0.000 1.040 72 Q HN 0.551 nan 8.270 nan 0.000 0.521 73 T N -1.613 112.987 114.554 0.078 0.000 2.922 73 T HA 0.246 4.595 4.350 -0.002 0.000 0.285 73 T C 0.347 175.141 174.700 0.157 0.000 1.005 73 T CA -0.583 61.586 62.100 0.115 0.000 1.061 73 T CB 1.236 70.188 68.868 0.140 0.000 1.007 73 T HN -0.206 nan 8.240 nan 0.000 0.502 74 D N -0.061 120.437 120.400 0.163 0.000 2.269 74 D HA 0.054 4.693 4.640 -0.002 0.000 0.208 74 D C 1.246 177.721 176.300 0.293 0.000 0.963 74 D CA 0.737 54.844 54.000 0.179 0.000 0.864 74 D CB -0.239 40.640 40.800 0.130 0.000 0.936 74 D HN 0.672 nan 8.370 nan 0.000 0.505 75 F N 0.601 120.630 119.950 0.132 0.000 2.163 75 F HA -0.032 4.494 4.527 -0.002 0.000 0.297 75 F C 2.265 178.261 175.800 0.327 0.000 1.094 75 F CA 0.864 58.980 58.000 0.193 0.000 1.290 75 F CB 0.165 39.257 39.000 0.154 0.000 1.017 75 F HN 0.019 nan 8.300 nan 0.000 0.483 76 G N 0.388 109.386 108.800 0.329 0.000 2.422 76 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 76 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 76 G C 1.547 176.651 174.900 0.339 0.000 1.140 76 G CA 0.510 45.823 45.100 0.355 0.000 0.775 76 G HN 0.286 nan 8.290 nan 0.000 0.545 77 K N -0.104 120.457 120.400 0.268 0.000 2.062 77 K HA 0.075 4.394 4.320 -0.002 0.000 0.205 77 K C 2.333 179.060 176.600 0.212 0.000 1.051 77 K CA 0.582 57.004 56.287 0.226 0.000 0.941 77 K CB -0.119 32.479 32.500 0.164 0.000 0.719 77 K HN 0.151 nan 8.250 nan 0.000 0.440 78 I N 0.770 121.474 120.570 0.222 0.000 2.226 78 I HA -0.241 3.927 4.170 -0.002 0.000 0.245 78 I C 2.239 178.441 176.117 0.141 0.000 1.100 78 I CA 1.349 62.765 61.300 0.193 0.000 1.374 78 I CB -0.848 37.303 38.000 0.251 0.000 1.057 78 I HN 0.073 nan 8.210 nan 0.000 0.413 79 F N 2.030 121.930 119.950 -0.083 0.000 2.146 79 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 79 F C 2.572 178.279 175.800 -0.155 0.000 1.096 79 F CA 1.934 59.725 58.000 -0.348 0.000 1.275 79 F CB -0.470 37.848 39.000 -1.137 0.000 1.008 79 F HN -0.022 nan 8.300 nan 0.000 0.480 80 T N 1.677 116.341 114.554 0.184 0.000 2.720 80 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 80 T C 2.121 176.901 174.700 0.134 0.000 1.037 80 T CA 2.036 64.309 62.100 0.290 0.000 1.144 80 T CB -0.528 68.609 68.868 0.448 0.000 0.864 80 T HN 0.296 nan 8.240 nan 0.000 0.444 81 I N 0.677 121.319 120.570 0.120 0.000 2.163 81 I HA -0.166 4.003 4.170 -0.002 0.000 0.243 81 I C 2.266 178.482 176.117 0.165 0.000 1.085 81 I CA 1.356 62.742 61.300 0.145 0.000 1.347 81 I CB -0.395 37.709 38.000 0.172 0.000 1.044 81 I HN 0.212 nan 8.210 nan 0.000 0.408 82 L N -0.888 120.360 121.223 0.040 0.000 2.109 82 L HA -0.228 4.110 4.340 -0.002 0.000 0.207 82 L C 2.630 179.461 176.870 -0.065 0.000 1.086 82 L CA 1.389 56.227 54.840 -0.003 0.000 0.760 82 L CB -0.755 41.237 42.059 -0.110 0.000 0.910 82 L HN 0.246 nan 8.230 nan 0.000 0.437 83 Y N 0.769 120.811 120.300 -0.430 0.000 2.181 83 Y HA -0.275 4.274 4.550 -0.001 0.000 0.288 83 Y C 2.511 178.295 175.900 -0.193 0.000 1.146 83 Y CA 1.419 59.248 58.100 -0.452 0.000 1.164 83 Y CB 0.085 38.161 38.460 -0.639 0.000 0.982 83 Y HN 0.013 nan 8.280 nan 0.000 0.515 84 I N -0.909 119.596 120.570 -0.109 0.000 2.142 84 I HA -0.344 3.825 4.170 -0.002 0.000 0.240 84 I C 1.893 177.872 176.117 -0.231 0.000 1.078 84 I CA 1.437 62.603 61.300 -0.224 0.000 1.343 84 I CB -0.494 37.358 38.000 -0.246 0.000 1.046 84 I HN 0.149 nan 8.210 nan 0.000 0.405 85 F N 0.279 120.173 119.950 -0.092 0.000 2.216 85 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 85 F C 2.275 178.023 175.800 -0.087 0.000 1.085 85 F CA 1.177 59.132 58.000 -0.075 0.000 1.326 85 F CB -0.267 38.699 39.000 -0.057 0.000 1.027 85 F HN 0.009 nan 8.300 nan 0.000 0.497 86 I N -1.137 119.468 120.570 0.057 0.000 2.584 86 I HA 0.009 4.177 4.170 -0.002 0.000 0.255 86 I C 2.531 178.594 176.117 -0.089 0.000 1.145 86 I CA 1.316 62.608 61.300 -0.012 0.000 1.462 86 I CB -1.770 36.210 38.000 -0.032 0.000 1.102 86 I HN 0.116 nan 8.210 nan 0.000 0.433 87 G N 0.300 108.976 108.800 -0.207 0.000 2.719 87 G HA2 0.063 4.022 3.960 -0.002 0.000 0.211 87 G HA3 0.063 4.022 3.960 -0.002 0.000 0.211 87 G C 1.747 176.539 174.900 -0.179 0.000 1.140 87 G CA -0.057 44.875 45.100 -0.281 0.000 0.790 87 G HN 0.200 nan 8.290 nan 0.000 0.529 88 I N 1.581 122.079 120.570 -0.121 0.000 2.226 88 I HA -0.127 4.042 4.170 -0.002 0.000 0.245 88 I C 3.018 179.224 176.117 0.149 0.000 1.100 88 I CA 1.142 62.465 61.300 0.038 0.000 1.374 88 I CB -0.335 37.671 38.000 0.010 0.000 1.057 88 I HN 0.241 nan 8.210 nan 0.000 0.413 89 G N 1.186 110.025 108.800 0.065 0.000 2.446 89 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 89 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 89 G C 1.642 176.596 174.900 0.090 0.000 1.168 89 G CA 0.842 45.990 45.100 0.080 0.000 0.771 89 G HN 0.282 nan 8.290 nan 0.000 0.551 90 L N 0.700 121.944 121.223 0.034 0.000 2.017 90 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 90 L C 2.915 179.810 176.870 0.041 0.000 1.073 90 L CA 1.513 56.367 54.840 0.023 0.000 0.745 90 L CB -0.606 41.431 42.059 -0.037 0.000 0.894 90 L HN 0.076 nan 8.230 nan 0.000 0.432 91 V N -0.590 119.308 119.914 -0.028 0.000 2.407 91 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 91 V C 2.297 178.316 176.094 -0.125 0.000 1.055 91 V CA 2.050 64.291 62.300 -0.099 0.000 1.049 91 V CB -0.752 30.917 31.823 -0.257 0.000 0.662 91 V HN 0.377 nan 8.190 nan 0.000 0.455 92 F N 0.930 120.911 119.950 0.051 0.000 2.367 92 F HA 0.112 4.638 4.527 -0.002 0.000 0.298 92 F C 2.288 178.145 175.800 0.094 0.000 1.094 92 F CA 1.092 59.127 58.000 0.057 0.000 1.409 92 F CB -0.885 38.120 39.000 0.008 0.000 1.064 92 F HN 0.185 nan 8.300 nan 0.000 0.528 93 G N -0.636 108.298 108.800 0.223 0.000 2.408 93 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.217 93 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.217 93 G C 1.647 176.681 174.900 0.225 0.000 1.150 93 G CA 0.544 45.762 45.100 0.197 0.000 0.776 93 G HN 0.404 nan 8.290 nan 0.000 0.542 94 F N 1.095 121.083 119.950 0.063 0.000 2.146 94 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 94 F C 2.415 178.280 175.800 0.109 0.000 1.096 94 F CA 1.048 59.084 58.000 0.061 0.000 1.275 94 F CB -0.023 38.966 39.000 -0.019 0.000 1.008 94 F HN 0.070 nan 8.300 nan 0.000 0.480 95 I N -0.144 120.382 120.570 -0.074 0.000 2.286 95 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 95 I C 2.400 178.470 176.117 -0.079 0.000 1.115 95 I CA 1.714 62.916 61.300 -0.163 0.000 1.392 95 I CB -0.675 37.275 38.000 -0.083 0.000 1.065 95 I HN 0.259 nan 8.210 nan 0.000 0.418 96 H N 1.462 120.515 119.070 -0.027 0.000 2.293 96 H HA -0.173 4.382 4.556 -0.002 0.000 0.300 96 H C 2.094 177.401 175.328 -0.036 0.000 1.082 96 H CA 1.852 57.899 56.048 -0.001 0.000 1.308 96 H CB 0.117 29.908 29.762 0.048 0.000 1.375 96 H HN -0.059 nan 8.280 nan 0.000 0.495 97 K N 0.069 120.449 120.400 -0.033 0.000 2.097 97 K HA -0.059 4.259 4.320 -0.002 0.000 0.206 97 K C 2.172 178.700 176.600 -0.120 0.000 1.049 97 K CA 0.996 57.260 56.287 -0.038 0.000 0.933 97 K CB -0.656 31.946 32.500 0.171 0.000 0.717 97 K HN 0.269 nan 8.250 nan 0.000 0.442 98 L N 0.364 121.459 121.223 -0.213 0.000 2.017 98 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 98 L C 1.972 178.673 176.870 -0.282 0.000 1.073 98 L CA 2.046 56.715 54.840 -0.284 0.000 0.745 98 L CB -0.899 40.901 42.059 -0.432 0.000 0.894 98 L HN 0.157 nan 8.230 nan 0.000 0.432 99 A N -1.088 121.586 122.820 -0.243 0.000 1.858 99 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 99 A C 2.194 179.642 177.584 -0.226 0.000 1.190 99 A CA 2.232 54.147 52.037 -0.203 0.000 0.617 99 A CB -1.071 17.834 19.000 -0.159 0.000 0.827 99 A HN 0.317 nan 8.150 nan 0.000 0.443 100 V N 0.561 120.293 119.914 -0.303 0.000 2.649 100 V HA -0.097 4.022 4.120 -0.002 0.000 0.248 100 V C 1.466 177.439 176.094 -0.202 0.000 1.054 100 V CA 1.701 63.844 62.300 -0.263 0.000 1.073 100 V CB -0.672 30.935 31.823 -0.360 0.000 0.699 100 V HN 0.563 nan 8.190 nan 0.000 0.463 101 N N -0.869 117.697 118.700 -0.223 0.000 2.236 101 N HA 0.144 4.883 4.740 -0.002 0.000 0.196 101 N C 0.993 176.321 175.510 -0.302 0.000 1.114 101 N CA 0.467 53.390 53.050 -0.210 0.000 0.859 101 N CB 1.740 40.135 38.487 -0.152 0.000 0.982 101 N HN 0.379 nan 8.380 nan 0.000 0.493 102 V N 0.186 119.888 119.914 -0.353 0.000 3.161 102 V HA 0.045 4.164 4.120 -0.002 0.000 0.221 102 V C 1.904 177.849 176.094 -0.248 0.000 1.296 102 V CA 0.296 62.364 62.300 -0.387 0.000 1.306 102 V CB 0.009 31.458 31.823 -0.623 0.000 1.171 102 V HN -0.034 nan 8.190 nan 0.000 0.513 103 Q N 0.094 119.764 119.800 -0.218 0.000 2.079 103 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 103 Q C 2.215 178.143 176.000 -0.120 0.000 0.974 103 Q CA 1.759 57.474 55.803 -0.147 0.000 0.840 103 Q CB -0.194 28.469 28.738 -0.125 0.000 0.898 103 Q HN 0.462 nan 8.270 nan 0.000 0.430 104 L N 1.355 122.503 121.223 -0.126 0.000 2.012 104 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 104 L C -0.941 175.876 176.870 -0.089 0.000 1.073 104 L CA 2.010 56.791 54.840 -0.098 0.000 0.748 104 L CB -1.153 40.845 42.059 -0.100 0.000 0.891 104 L HN 0.031 nan 8.230 nan 0.000 0.431 105 P HA -0.134 nan 4.420 nan 0.000 0.217 105 P C 2.032 179.285 177.300 -0.080 0.000 1.150 105 P CA 1.664 64.711 63.100 -0.088 0.000 0.832 105 P CB -0.019 31.619 31.700 -0.104 0.000 0.787 106 S N -1.112 114.533 115.700 -0.091 0.000 2.368 106 S HA -0.117 4.351 4.470 -0.002 0.000 0.224 106 S C 1.857 176.421 174.600 -0.060 0.000 1.029 106 S CA 0.970 59.124 58.200 -0.077 0.000 0.988 106 S CB -0.995 62.153 63.200 -0.087 0.000 0.838 106 S HN -0.062 nan 8.310 nan 0.000 0.462 107 I N 1.351 121.885 120.570 -0.060 0.000 2.179 107 I HA -0.202 3.967 4.170 -0.002 0.000 0.242 107 I C 2.254 178.346 176.117 -0.041 0.000 1.088 107 I CA 1.210 62.481 61.300 -0.047 0.000 1.357 107 I CB -0.410 37.562 38.000 -0.047 0.000 1.051 107 I HN 0.318 nan 8.210 nan 0.000 0.409 108 L N -0.159 121.037 121.223 -0.044 0.000 2.042 108 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 108 L C 2.769 179.619 176.870 -0.034 0.000 1.076 108 L CA 1.613 56.431 54.840 -0.037 0.000 0.749 108 L CB -0.681 41.354 42.059 -0.040 0.000 0.893 108 L HN 0.277 nan 8.230 nan 0.000 0.432 109 S N 0.177 115.854 115.700 -0.038 0.000 2.382 109 S HA -0.160 4.309 4.470 -0.002 0.000 0.228 109 S C 1.704 176.286 174.600 -0.029 0.000 1.027 109 S CA 1.435 59.615 58.200 -0.034 0.000 0.991 109 S CB -0.241 62.935 63.200 -0.039 0.000 0.823 109 S HN 0.447 nan 8.310 nan 0.000 0.469 110 N N 0.828 119.510 118.700 -0.031 0.000 2.521 110 N HA 0.145 4.884 4.740 -0.002 0.000 0.188 110 N C 1.062 176.559 175.510 -0.022 0.000 1.146 110 N CA 0.388 53.422 53.050 -0.026 0.000 0.893 110 N CB -0.024 38.447 38.487 -0.027 0.000 0.975 110 N HN 0.456 nan 8.380 nan 0.000 0.451 111 L N 0.162 121.372 121.223 -0.022 0.000 2.616 111 L HA 0.199 4.537 4.340 -0.002 0.000 0.229 111 L C 0.141 177.001 176.870 -0.017 0.000 1.110 111 L CA 0.008 54.836 54.840 -0.019 0.000 0.884 111 L CB 0.571 42.618 42.059 -0.020 0.000 1.115 111 L HN -0.194 nan 8.230 nan 0.000 0.481 112 V N 2.902 122.805 119.914 -0.018 0.000 2.521 112 V HA 0.123 4.242 4.120 -0.002 0.000 0.286 112 V C -1.665 174.421 176.094 -0.014 0.000 1.034 112 V CA -1.104 61.187 62.300 -0.016 0.000 1.045 112 V CB 0.484 32.297 31.823 -0.017 0.000 0.974 112 V HN 0.109 nan 8.190 nan 0.000 0.480 113 P HA 0.464 nan 4.420 nan 0.000 0.280 113 P C -0.704 176.590 177.300 -0.010 0.000 1.244 113 P CA -0.485 62.609 63.100 -0.010 0.000 0.784 113 P CB 1.360 33.054 31.700 -0.009 0.000 0.913 114 R N 0.000 120.494 120.500 -0.009 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 114 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 114 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535