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 3e8h_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 0.000 176.556 176.519 0.061 0.000 1.175 19 W CA 0.000 57.372 57.345 0.044 0.000 1.226 19 W CB 0.000 29.480 29.460 0.033 0.000 1.126 20 K N 1.010 121.442 120.400 0.054 0.000 2.211 20 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 20 K C 1.440 178.101 176.600 0.102 0.000 1.047 20 K CA 2.036 58.364 56.287 0.069 0.000 0.935 20 K CB -0.260 32.259 32.500 0.032 0.000 0.728 20 K HN 0.505 nan 8.250 nan 0.000 0.452 21 D N 1.008 121.456 120.400 0.080 0.000 2.084 21 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 21 D C 1.693 178.087 176.300 0.156 0.000 0.985 21 D CA 1.295 55.356 54.000 0.102 0.000 0.826 21 D CB 0.263 41.098 40.800 0.058 0.000 0.978 21 D HN -0.097 nan 8.370 nan 0.000 0.456 22 K N 0.518 120.986 120.400 0.112 0.000 2.155 22 K HA -0.111 4.207 4.320 -0.002 0.000 0.203 22 K C 2.079 178.751 176.600 0.119 0.000 1.052 22 K CA 0.705 57.055 56.287 0.104 0.000 0.948 22 K CB -0.452 32.091 32.500 0.071 0.000 0.728 22 K HN 0.458 nan 8.250 nan 0.000 0.448 23 E N 0.263 120.540 120.200 0.128 0.000 2.058 23 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 23 E C 1.918 178.627 176.600 0.182 0.000 0.997 23 E CA 0.996 57.476 56.400 0.134 0.000 0.801 23 E CB -0.181 29.597 29.700 0.129 0.000 0.746 23 E HN 0.253 nan 8.360 nan 0.000 0.450 24 F N 1.431 121.439 119.950 0.096 0.000 2.113 24 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 24 F C 2.329 178.258 175.800 0.215 0.000 1.103 24 F CA 1.720 59.806 58.000 0.143 0.000 1.248 24 F CB -0.075 38.967 39.000 0.069 0.000 0.999 24 F HN 0.030 nan 8.300 nan 0.000 0.475 25 Q N -0.131 119.726 119.800 0.095 0.000 2.096 25 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 25 Q C 2.308 178.329 176.000 0.035 0.000 0.982 25 Q CA 1.976 57.803 55.803 0.039 0.000 0.850 25 Q CB -0.521 28.286 28.738 0.116 0.000 0.901 25 Q HN 0.372 nan 8.270 nan 0.000 0.422 26 V N 1.086 121.024 119.914 0.040 0.000 2.343 26 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 26 V C 2.176 178.261 176.094 -0.015 0.000 1.051 26 V CA 1.509 63.822 62.300 0.020 0.000 1.036 26 V CB -0.462 31.382 31.823 0.035 0.000 0.654 26 V HN 0.344 nan 8.190 nan 0.000 0.451 27 L N -1.294 119.934 121.223 0.007 0.000 2.083 27 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 27 L C 2.360 179.148 176.870 -0.137 0.000 1.083 27 L CA 1.639 56.489 54.840 0.017 0.000 0.752 27 L CB -0.555 41.609 42.059 0.176 0.000 0.899 27 L HN 0.378 nan 8.230 nan 0.000 0.433 28 F N 0.313 120.035 119.950 -0.381 0.000 2.075 28 F HA -0.213 4.313 4.527 -0.002 0.000 0.297 28 F C 2.265 177.800 175.800 -0.443 0.000 1.113 28 F CA 1.661 59.279 58.000 -0.637 0.000 1.218 28 F CB -0.447 38.227 39.000 -0.543 0.000 0.984 28 F HN -0.256 nan 8.300 nan 0.000 0.472 29 V N 0.900 120.639 119.914 -0.291 0.000 2.287 29 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 29 V C 2.575 178.485 176.094 -0.307 0.000 1.053 29 V CA 2.142 64.261 62.300 -0.301 0.000 1.027 29 V CB -0.860 30.905 31.823 -0.097 0.000 0.646 29 V HN 0.399 nan 8.190 nan 0.000 0.447 30 L N -0.409 120.678 121.223 -0.226 0.000 2.042 30 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 30 L C 2.635 179.360 176.870 -0.242 0.000 1.076 30 L CA 2.044 56.778 54.840 -0.178 0.000 0.749 30 L CB -0.910 41.085 42.059 -0.107 0.000 0.893 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 T N -0.050 114.274 114.554 -0.382 0.000 2.708 31 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 31 T C 1.944 176.393 174.700 -0.419 0.000 1.037 31 T CA 1.084 62.923 62.100 -0.435 0.000 1.146 31 T CB -0.054 68.373 68.868 -0.734 0.000 0.865 31 T HN 0.075 nan 8.240 nan 0.000 0.435 32 I N 1.307 121.530 120.570 -0.577 0.000 2.179 32 I HA -0.084 4.085 4.170 -0.002 0.000 0.242 32 I C 2.383 178.352 176.117 -0.246 0.000 1.088 32 I CA 1.273 62.296 61.300 -0.461 0.000 1.357 32 I CB -1.376 36.249 38.000 -0.626 0.000 1.051 32 I HN 0.274 nan 8.210 nan 0.000 0.409 33 L N 0.096 121.190 121.223 -0.216 0.000 2.083 33 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 33 L C 2.530 179.373 176.870 -0.045 0.000 1.083 33 L CA 1.479 56.253 54.840 -0.109 0.000 0.752 33 L CB -1.009 40.994 42.059 -0.093 0.000 0.899 33 L HN 0.246 nan 8.230 nan 0.000 0.433 34 T N 0.168 114.690 114.554 -0.053 0.000 2.821 34 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 34 T C 1.971 176.763 174.700 0.152 0.000 1.046 34 T CA 1.071 63.200 62.100 0.049 0.000 1.139 34 T CB -0.136 68.720 68.868 -0.020 0.000 0.871 34 T HN 0.203 nan 8.240 nan 0.000 0.454 35 L N 0.139 121.393 121.223 0.051 0.000 2.156 35 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 35 L C 2.357 179.291 176.870 0.106 0.000 1.095 35 L CA 0.886 55.793 54.840 0.111 0.000 0.770 35 L CB -0.469 41.588 42.059 -0.004 0.000 0.914 35 L HN 0.262 nan 8.230 nan 0.000 0.439 36 I N -0.847 119.743 120.570 0.035 0.000 2.252 36 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 36 I C 2.573 178.717 176.117 0.045 0.000 1.102 36 I CA 0.999 62.314 61.300 0.025 0.000 1.385 36 I CB -0.142 37.850 38.000 -0.013 0.000 1.064 36 I HN 0.162 nan 8.210 nan 0.000 0.414 37 S N 0.689 116.427 115.700 0.064 0.000 2.382 37 S HA -0.137 4.332 4.470 -0.002 0.000 0.228 37 S C 2.067 176.679 174.600 0.020 0.000 1.027 37 S CA 1.459 59.695 58.200 0.060 0.000 0.991 37 S CB -0.617 62.647 63.200 0.107 0.000 0.823 37 S HN 0.650 nan 8.310 nan 0.000 0.469 38 G N 0.938 109.775 108.800 0.062 0.000 2.403 38 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.216 38 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.216 38 G C 1.432 176.407 174.900 0.126 0.000 1.154 38 G CA 1.274 46.346 45.100 -0.047 0.000 0.784 38 G HN 0.479 nan 8.290 nan 0.000 0.538 39 T N 1.445 116.092 114.554 0.155 0.000 2.746 39 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 39 T C 2.364 177.093 174.700 0.047 0.000 1.039 39 T CA 0.855 63.041 62.100 0.143 0.000 1.142 39 T CB -0.131 68.794 68.868 0.095 0.000 0.866 39 T HN 0.239 nan 8.240 nan 0.000 0.444 40 I N 0.138 120.705 120.570 -0.005 0.000 2.315 40 I HA -0.099 4.070 4.170 -0.002 0.000 0.248 40 I C 2.103 178.129 176.117 -0.152 0.000 1.117 40 I CA 1.212 62.477 61.300 -0.059 0.000 1.404 40 I CB -0.335 37.640 38.000 -0.042 0.000 1.071 40 I HN 0.163 nan 8.210 nan 0.000 0.419 41 F N 1.186 120.894 119.950 -0.403 0.000 2.084 41 F HA -0.239 4.288 4.527 -0.001 0.000 0.296 41 F C 2.311 177.751 175.800 -0.599 0.000 1.111 41 F CA 1.608 59.183 58.000 -0.708 0.000 1.224 41 F CB -0.572 37.568 39.000 -1.433 0.000 0.991 41 F HN -0.054 nan 8.300 nan 0.000 0.471 42 Y N 0.116 120.298 120.300 -0.196 0.000 2.352 42 Y HA -0.186 4.363 4.550 -0.002 0.000 0.292 42 Y C 2.816 178.562 175.900 -0.257 0.000 1.136 42 Y CA 0.993 58.979 58.100 -0.190 0.000 1.227 42 Y CB -0.569 37.923 38.460 0.055 0.000 0.991 42 Y HN 0.208 nan 8.280 nan 0.000 0.545 43 S N -1.414 114.235 115.700 -0.085 0.000 2.446 43 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 43 S C 1.708 176.211 174.600 -0.161 0.000 1.016 43 S CA 0.991 59.128 58.200 -0.105 0.000 0.943 43 S CB -0.727 62.437 63.200 -0.061 0.000 0.786 43 S HN 0.458 nan 8.310 nan 0.000 0.508 44 T N -1.828 112.582 114.554 -0.241 0.000 3.069 44 T HA 0.415 4.764 4.350 -0.002 0.000 0.252 44 T C 1.072 175.584 174.700 -0.313 0.000 1.053 44 T CA 0.173 62.133 62.100 -0.233 0.000 0.964 44 T CB 0.495 69.244 68.868 -0.198 0.000 1.005 44 T HN 0.227 nan 8.240 nan 0.000 0.532 45 V N 0.017 119.647 119.914 -0.473 0.000 3.431 45 V HA 0.319 4.438 4.120 -0.002 0.000 0.255 45 V C 1.640 177.554 176.094 -0.300 0.000 1.403 45 V CA 0.013 62.009 62.300 -0.508 0.000 1.101 45 V CB 0.841 31.967 31.823 -1.162 0.000 0.891 45 V HN 0.269 nan 8.190 nan 0.000 0.446 46 E N 0.774 120.831 120.200 -0.238 0.000 2.538 46 E HA 0.259 4.608 4.350 -0.002 0.000 0.207 46 E C 1.416 177.971 176.600 -0.075 0.000 1.002 46 E CA 0.630 57.002 56.400 -0.046 0.000 0.952 46 E CB 0.757 30.543 29.700 0.143 0.000 1.031 46 E HN 0.544 nan 8.360 nan 0.000 0.476 47 G N 2.178 110.909 108.800 -0.116 0.000 2.366 47 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.299 47 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.299 47 G C 0.064 174.884 174.900 -0.134 0.000 1.020 47 G CA 0.484 45.521 45.100 -0.106 0.000 1.026 47 G HN 0.175 nan 8.290 nan 0.000 0.512 48 L N -0.674 120.450 121.223 -0.165 0.000 2.334 48 L HA 0.565 4.904 4.340 -0.002 0.000 0.273 48 L C 1.344 178.136 176.870 -0.129 0.000 1.013 48 L CA -1.265 53.450 54.840 -0.207 0.000 0.816 48 L CB 1.266 43.127 42.059 -0.330 0.000 1.278 48 L HN 0.148 nan 8.230 nan 0.000 0.431 49 R N 1.825 122.255 120.500 -0.116 0.000 2.734 49 R HA 0.045 4.384 4.340 -0.002 0.000 0.266 49 R C -1.606 174.666 176.300 -0.046 0.000 1.044 49 R CA -1.301 54.756 56.100 -0.072 0.000 1.128 49 R CB 0.337 30.598 30.300 -0.066 0.000 1.010 49 R HN 0.339 nan 8.270 nan 0.000 0.461 50 P HA -0.199 nan 4.420 nan 0.000 0.216 50 P C 1.177 178.494 177.300 0.028 0.000 1.150 50 P CA 1.030 64.132 63.100 0.003 0.000 0.843 50 P CB 0.070 31.770 31.700 -0.000 0.000 0.787 51 I N -0.445 120.135 120.570 0.017 0.000 2.315 51 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 51 I C 1.260 177.416 176.117 0.065 0.000 1.117 51 I CA 1.883 63.207 61.300 0.040 0.000 1.404 51 I CB -0.725 37.284 38.000 0.015 0.000 1.071 51 I HN -0.184 nan 8.210 nan 0.000 0.419 52 D N 0.593 120.999 120.400 0.010 0.000 2.162 52 D HA 0.006 4.645 4.640 -0.002 0.000 0.203 52 D C 2.263 178.603 176.300 0.067 0.000 0.967 52 D CA 1.358 55.354 54.000 -0.006 0.000 0.840 52 D CB -0.262 40.455 40.800 -0.138 0.000 0.972 52 D HN 0.439 nan 8.370 nan 0.000 0.482 53 A N 0.609 123.463 122.820 0.056 0.000 1.930 53 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 53 A C 2.087 179.834 177.584 0.272 0.000 1.175 53 A CA 0.874 53.011 52.037 0.166 0.000 0.627 53 A CB -0.550 18.545 19.000 0.159 0.000 0.815 53 A HN 0.243 nan 8.150 nan 0.000 0.443 54 L N -1.734 119.609 121.223 0.199 0.000 2.044 54 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 54 L C 2.276 179.261 176.870 0.192 0.000 1.075 54 L CA 2.267 57.218 54.840 0.184 0.000 0.747 54 L CB -0.972 41.163 42.059 0.126 0.000 0.903 54 L HN 0.498 nan 8.230 nan 0.000 0.435 55 Y N -0.799 119.554 120.300 0.089 0.000 2.165 55 Y HA -0.323 4.226 4.550 -0.002 0.000 0.286 55 Y C 2.360 178.320 175.900 0.100 0.000 1.155 55 Y CA 2.140 60.286 58.100 0.076 0.000 1.164 55 Y CB -0.606 37.891 38.460 0.061 0.000 0.978 55 Y HN 0.304 nan 8.280 nan 0.000 0.513 56 F N 0.210 120.270 119.950 0.183 0.000 2.171 56 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 56 F C 2.413 178.230 175.800 0.028 0.000 1.090 56 F CA 1.876 59.919 58.000 0.072 0.000 1.293 56 F CB -0.737 38.229 39.000 -0.057 0.000 1.013 56 F HN -0.012 nan 8.300 nan 0.000 0.486 57 S N -0.187 115.582 115.700 0.115 0.000 2.368 57 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 57 S C 2.218 176.821 174.600 0.005 0.000 1.030 57 S CA 1.382 59.726 58.200 0.240 0.000 0.999 57 S CB -0.631 62.840 63.200 0.451 0.000 0.844 57 S HN 0.247 nan 8.310 nan 0.000 0.459 58 V N 2.168 122.038 119.914 -0.074 0.000 2.261 58 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 58 V C 2.518 178.460 176.094 -0.254 0.000 1.047 58 V CA 1.843 64.045 62.300 -0.163 0.000 1.015 58 V CB -0.961 30.759 31.823 -0.172 0.000 0.642 58 V HN 0.573 nan 8.190 nan 0.000 0.446 59 V N -2.401 117.293 119.914 -0.366 0.000 2.626 59 V HA -0.179 3.940 4.120 -0.002 0.000 0.252 59 V C 2.095 178.024 176.094 -0.275 0.000 1.067 59 V CA 2.351 64.451 62.300 -0.334 0.000 1.081 59 V CB -1.298 30.295 31.823 -0.383 0.000 0.686 59 V HN 0.542 nan 8.190 nan 0.000 0.468 60 T N 1.160 115.493 114.554 -0.368 0.000 2.809 60 T HA 0.153 4.502 4.350 -0.002 0.000 0.260 60 T C 1.832 176.400 174.700 -0.220 0.000 1.039 60 T CA 1.710 63.602 62.100 -0.347 0.000 1.141 60 T CB -0.290 68.266 68.868 -0.520 0.000 0.869 60 T HN 0.414 nan 8.240 nan 0.000 0.437 61 L N 1.595 122.681 121.223 -0.229 0.000 2.376 61 L HA -0.002 4.337 4.340 -0.002 0.000 0.219 61 L C 2.604 179.392 176.870 -0.136 0.000 1.133 61 L CA 1.182 55.887 54.840 -0.224 0.000 0.816 61 L CB -0.828 41.043 42.059 -0.312 0.000 0.933 61 L HN 0.437 nan 8.230 nan 0.000 0.449 62 T N -5.193 109.268 114.554 -0.154 0.000 3.107 62 T HA -0.007 4.342 4.350 -0.002 0.000 0.249 62 T C 1.191 175.967 174.700 0.126 0.000 1.096 62 T CA 0.680 62.690 62.100 -0.151 0.000 1.012 62 T CB -0.124 68.619 68.868 -0.209 0.000 0.977 62 T HN 0.429 nan 8.240 nan 0.000 0.527 63 T N -1.336 113.248 114.554 0.050 0.000 6.157 63 T HA -0.261 4.088 4.350 -0.002 0.000 0.281 63 T C 1.098 175.800 174.700 0.004 0.000 2.039 63 T CA 0.759 62.876 62.100 0.028 0.000 3.312 63 T CB -2.763 66.144 68.868 0.065 0.000 1.589 63 T HN 0.367 nan 8.240 nan 0.000 1.129 64 V N 1.352 121.255 119.914 -0.019 0.000 2.358 64 V HA 0.376 4.495 4.120 -0.002 0.000 0.246 64 V C 2.219 178.301 176.094 -0.019 0.000 1.047 64 V CA 1.915 64.205 62.300 -0.017 0.000 1.035 64 V CB -1.396 30.401 31.823 -0.043 0.000 0.658 64 V HN 1.989 nan 8.190 nan 0.000 0.452 65 G N 0.524 109.291 108.800 -0.055 0.000 2.733 65 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 65 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 65 G C -0.904 174.022 174.900 0.043 0.000 1.373 65 G CA -0.084 45.000 45.100 -0.027 0.000 0.838 65 G HN 0.424 nan 8.290 nan 0.000 0.588 66 D N -0.090 120.388 120.400 0.129 0.000 2.168 66 D HA 0.590 5.229 4.640 -0.002 0.000 0.246 66 D C 1.257 177.677 176.300 0.201 0.000 1.050 66 D CA 0.514 54.668 54.000 0.257 0.000 0.857 66 D CB 1.175 42.265 40.800 0.482 0.000 1.169 66 D HN 0.877 nan 8.370 nan 0.000 0.453 67 G N 2.660 111.564 108.800 0.173 0.000 3.314 67 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.238 67 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.238 67 G C 0.688 175.655 174.900 0.111 0.000 1.184 67 G CA -0.138 45.033 45.100 0.119 0.000 0.806 67 G HN 0.456 nan 8.290 nan 0.000 0.536 68 N N -0.945 117.845 118.700 0.150 0.000 2.441 68 N HA 0.084 4.823 4.740 -0.002 0.000 0.257 68 N C -0.432 175.177 175.510 0.165 0.000 1.058 68 N CA -0.326 52.803 53.050 0.131 0.000 0.853 68 N CB 0.610 39.165 38.487 0.114 0.000 1.694 68 N HN 0.216 nan 8.380 nan 0.000 0.542 69 F N 2.305 122.285 119.950 0.049 0.000 2.379 69 F HA 0.557 5.083 4.527 -0.002 0.000 0.332 69 F C -0.372 175.417 175.800 -0.018 0.000 1.096 69 F CA -0.178 57.798 58.000 -0.040 0.000 1.105 69 F CB 1.116 40.023 39.000 -0.156 0.000 1.189 69 F HN -0.230 nan 8.300 nan 0.000 0.515 70 S N 4.709 119.648 115.700 -1.268 0.000 2.562 70 S HA 0.341 4.810 4.470 -0.002 0.000 0.274 70 S C -2.878 170.987 174.600 -1.226 0.000 1.160 70 S CA -1.010 56.651 58.200 -0.898 0.000 0.933 70 S CB 2.005 65.010 63.200 -0.324 0.000 1.100 70 S HN 0.358 nan 8.310 nan 0.000 0.468 71 P HA 0.017 nan 4.420 nan 0.000 0.261 71 P C 0.252 177.434 177.300 -0.196 0.000 1.165 71 P CA 0.384 63.281 63.100 -0.339 0.000 0.759 71 P CB 0.426 32.157 31.700 0.052 0.000 0.772 72 Q N 0.494 120.251 119.800 -0.071 0.000 2.391 72 Q HA 0.042 4.381 4.340 -0.002 0.000 0.211 72 Q C 0.911 176.938 176.000 0.045 0.000 0.908 72 Q CA 0.898 56.693 55.803 -0.013 0.000 0.920 72 Q CB -0.119 28.634 28.738 0.024 0.000 1.056 72 Q HN 0.576 nan 8.270 nan 0.000 0.523 73 T N -1.801 112.807 114.554 0.090 0.000 2.934 73 T HA 0.266 4.615 4.350 -0.002 0.000 0.283 73 T C 0.371 175.172 174.700 0.167 0.000 1.005 73 T CA -0.566 61.609 62.100 0.125 0.000 1.041 73 T CB 1.279 70.238 68.868 0.153 0.000 1.042 73 T HN -0.226 nan 8.240 nan 0.000 0.505 74 D N -0.299 120.206 120.400 0.175 0.000 2.224 74 D HA 0.066 4.705 4.640 -0.002 0.000 0.205 74 D C 1.284 177.769 176.300 0.310 0.000 0.965 74 D CA 0.768 54.882 54.000 0.191 0.000 0.852 74 D CB -0.242 40.642 40.800 0.140 0.000 0.947 74 D HN 0.657 nan 8.370 nan 0.000 0.494 75 F N 0.538 120.580 119.950 0.153 0.000 2.206 75 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 75 F C 2.224 178.251 175.800 0.377 0.000 1.090 75 F CA 0.835 58.968 58.000 0.221 0.000 1.323 75 F CB 0.226 39.337 39.000 0.186 0.000 1.028 75 F HN 0.016 nan 8.300 nan 0.000 0.492 76 G N 0.248 109.286 108.800 0.396 0.000 2.448 76 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 76 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 76 G C 1.545 176.683 174.900 0.396 0.000 1.135 76 G CA 0.369 45.744 45.100 0.458 0.000 0.784 76 G HN 0.271 nan 8.290 nan 0.000 0.543 77 K N 0.307 120.883 120.400 0.293 0.000 2.031 77 K HA 0.033 4.352 4.320 -0.002 0.000 0.205 77 K C 2.433 179.165 176.600 0.219 0.000 1.049 77 K CA 1.139 57.566 56.287 0.234 0.000 0.939 77 K CB -0.231 32.369 32.500 0.166 0.000 0.717 77 K HN 0.418 nan 8.250 nan 0.000 0.438 78 I N -0.186 120.518 120.570 0.223 0.000 2.546 78 I HA -0.142 4.027 4.170 -0.002 0.000 0.255 78 I C 1.867 178.065 176.117 0.135 0.000 1.163 78 I CA 1.421 62.829 61.300 0.180 0.000 1.457 78 I CB -0.985 37.130 38.000 0.193 0.000 1.092 78 I HN 0.029 nan 8.210 nan 0.000 0.434 79 F N 2.939 122.857 119.950 -0.052 0.000 2.163 79 F HA -0.119 4.407 4.527 -0.001 0.000 0.297 79 F C 2.342 178.060 175.800 -0.138 0.000 1.094 79 F CA 2.234 60.049 58.000 -0.308 0.000 1.290 79 F CB -0.624 37.752 39.000 -1.039 0.000 1.017 79 F HN 0.016 nan 8.300 nan 0.000 0.483 80 T N 1.718 116.388 114.554 0.193 0.000 2.746 80 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 80 T C 2.131 176.908 174.700 0.129 0.000 1.039 80 T CA 1.957 64.237 62.100 0.301 0.000 1.142 80 T CB -0.475 68.674 68.868 0.469 0.000 0.866 80 T HN 0.296 nan 8.240 nan 0.000 0.444 81 I N 0.648 121.285 120.570 0.112 0.000 2.226 81 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 81 I C 2.213 178.424 176.117 0.156 0.000 1.100 81 I CA 1.307 62.690 61.300 0.138 0.000 1.374 81 I CB -0.368 37.731 38.000 0.165 0.000 1.057 81 I HN 0.215 nan 8.210 nan 0.000 0.413 82 L N -0.861 120.377 121.223 0.025 0.000 2.109 82 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 82 L C 2.621 179.445 176.870 -0.076 0.000 1.086 82 L CA 1.320 56.151 54.840 -0.015 0.000 0.760 82 L CB -0.731 41.256 42.059 -0.119 0.000 0.910 82 L HN 0.240 nan 8.230 nan 0.000 0.437 83 Y N 0.789 120.818 120.300 -0.450 0.000 2.181 83 Y HA -0.273 4.276 4.550 -0.002 0.000 0.288 83 Y C 2.513 178.296 175.900 -0.195 0.000 1.146 83 Y CA 1.388 59.212 58.100 -0.460 0.000 1.164 83 Y CB 0.099 38.173 38.460 -0.644 0.000 0.982 83 Y HN 0.018 nan 8.280 nan 0.000 0.515 84 I N -0.917 119.576 120.570 -0.128 0.000 2.142 84 I HA -0.338 3.831 4.170 -0.002 0.000 0.240 84 I C 1.864 177.834 176.117 -0.246 0.000 1.078 84 I CA 1.384 62.541 61.300 -0.240 0.000 1.343 84 I CB -0.472 37.377 38.000 -0.252 0.000 1.046 84 I HN 0.155 nan 8.210 nan 0.000 0.405 85 F N 0.282 120.174 119.950 -0.096 0.000 2.216 85 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 85 F C 2.260 178.009 175.800 -0.085 0.000 1.085 85 F CA 1.143 59.097 58.000 -0.076 0.000 1.326 85 F CB -0.232 38.732 39.000 -0.059 0.000 1.027 85 F HN -0.003 nan 8.300 nan 0.000 0.497 86 I N -1.117 119.490 120.570 0.061 0.000 2.852 86 I HA 0.021 4.190 4.170 -0.002 0.000 0.264 86 I C 2.516 178.588 176.117 -0.075 0.000 1.179 86 I CA 1.240 62.539 61.300 -0.002 0.000 1.480 86 I CB -1.784 36.205 38.000 -0.018 0.000 1.111 86 I HN 0.115 nan 8.210 nan 0.000 0.441 87 G N 0.479 109.167 108.800 -0.187 0.000 2.608 87 G HA2 0.048 4.006 3.960 -0.002 0.000 0.210 87 G HA3 0.048 4.006 3.960 -0.002 0.000 0.210 87 G C 1.753 176.556 174.900 -0.162 0.000 1.139 87 G CA -0.028 44.917 45.100 -0.259 0.000 0.812 87 G HN 0.210 nan 8.290 nan 0.000 0.529 88 I N 1.621 122.123 120.570 -0.113 0.000 2.208 88 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 88 I C 3.027 179.235 176.117 0.152 0.000 1.097 88 I CA 1.146 62.475 61.300 0.047 0.000 1.363 88 I CB -0.341 37.668 38.000 0.015 0.000 1.051 88 I HN 0.240 nan 8.210 nan 0.000 0.413 89 G N 1.103 109.944 108.800 0.067 0.000 2.446 89 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 89 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 89 G C 1.639 176.596 174.900 0.095 0.000 1.168 89 G CA 0.836 45.985 45.100 0.082 0.000 0.771 89 G HN 0.275 nan 8.290 nan 0.000 0.551 90 L N 0.687 121.935 121.223 0.043 0.000 1.994 90 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 90 L C 2.942 179.846 176.870 0.057 0.000 1.071 90 L CA 1.522 56.382 54.840 0.034 0.000 0.745 90 L CB -0.663 41.381 42.059 -0.026 0.000 0.892 90 L HN 0.076 nan 8.230 nan 0.000 0.431 91 V N -0.507 119.403 119.914 -0.008 0.000 2.332 91 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 91 V C 2.329 178.372 176.094 -0.084 0.000 1.055 91 V CA 2.184 64.443 62.300 -0.070 0.000 1.038 91 V CB -0.759 30.928 31.823 -0.225 0.000 0.651 91 V HN 0.387 nan 8.190 nan 0.000 0.450 92 F N 0.881 120.863 119.950 0.054 0.000 2.456 92 F HA 0.097 4.623 4.527 -0.002 0.000 0.298 92 F C 2.273 178.131 175.800 0.097 0.000 1.104 92 F CA 1.114 59.150 58.000 0.059 0.000 1.435 92 F CB -0.878 38.127 39.000 0.009 0.000 1.078 92 F HN 0.186 nan 8.300 nan 0.000 0.546 93 G N -0.656 108.286 108.800 0.236 0.000 2.402 93 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.216 93 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.216 93 G C 1.650 176.693 174.900 0.238 0.000 1.162 93 G CA 0.537 45.762 45.100 0.209 0.000 0.777 93 G HN 0.404 nan 8.290 nan 0.000 0.539 94 F N 1.162 121.156 119.950 0.073 0.000 2.113 94 F HA 0.043 4.569 4.527 -0.002 0.000 0.297 94 F C 2.434 178.302 175.800 0.112 0.000 1.103 94 F CA 1.121 59.161 58.000 0.066 0.000 1.248 94 F CB -0.039 38.953 39.000 -0.014 0.000 0.999 94 F HN 0.070 nan 8.300 nan 0.000 0.475 95 I N -0.080 120.433 120.570 -0.095 0.000 2.286 95 I HA -0.337 3.832 4.170 -0.002 0.000 0.248 95 I C 2.420 178.482 176.117 -0.090 0.000 1.115 95 I CA 1.788 62.974 61.300 -0.190 0.000 1.392 95 I CB -0.720 37.216 38.000 -0.107 0.000 1.065 95 I HN 0.277 nan 8.210 nan 0.000 0.418 96 H N 1.482 120.536 119.070 -0.026 0.000 2.321 96 H HA -0.169 4.386 4.556 -0.002 0.000 0.300 96 H C 2.087 177.399 175.328 -0.027 0.000 1.087 96 H CA 1.845 57.895 56.048 0.004 0.000 1.319 96 H CB 0.116 29.910 29.762 0.053 0.000 1.379 96 H HN -0.046 nan 8.280 nan 0.000 0.501 97 K N 0.056 120.426 120.400 -0.050 0.000 2.097 97 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 97 K C 2.152 178.683 176.600 -0.115 0.000 1.050 97 K CA 0.965 57.225 56.287 -0.045 0.000 0.938 97 K CB -0.602 32.010 32.500 0.188 0.000 0.718 97 K HN 0.272 nan 8.250 nan 0.000 0.442 98 L N 0.381 121.488 121.223 -0.192 0.000 2.017 98 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 98 L C 1.970 178.673 176.870 -0.279 0.000 1.073 98 L CA 2.041 56.721 54.840 -0.267 0.000 0.745 98 L CB -0.907 40.905 42.059 -0.412 0.000 0.894 98 L HN 0.152 nan 8.230 nan 0.000 0.432 99 A N -1.038 121.636 122.820 -0.243 0.000 1.858 99 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 99 A C 2.202 179.652 177.584 -0.223 0.000 1.190 99 A CA 2.207 54.123 52.037 -0.201 0.000 0.617 99 A CB -1.097 17.811 19.000 -0.153 0.000 0.827 99 A HN 0.315 nan 8.150 nan 0.000 0.443 100 V N 0.641 120.374 119.914 -0.303 0.000 2.488 100 V HA -0.115 4.004 4.120 -0.002 0.000 0.246 100 V C 1.566 177.537 176.094 -0.204 0.000 1.046 100 V CA 1.779 63.921 62.300 -0.263 0.000 1.053 100 V CB -0.690 30.913 31.823 -0.368 0.000 0.679 100 V HN 0.564 nan 8.190 nan 0.000 0.458 101 N N -0.924 117.641 118.700 -0.227 0.000 2.236 101 N HA 0.135 4.874 4.740 -0.002 0.000 0.196 101 N C 1.071 176.398 175.510 -0.305 0.000 1.114 101 N CA 0.481 53.403 53.050 -0.213 0.000 0.859 101 N CB 1.704 40.096 38.487 -0.157 0.000 0.982 101 N HN 0.373 nan 8.380 nan 0.000 0.493 102 V N 0.398 120.097 119.914 -0.358 0.000 3.054 102 V HA 0.042 4.161 4.120 -0.002 0.000 0.227 102 V C 1.937 177.883 176.094 -0.247 0.000 1.252 102 V CA 0.363 62.428 62.300 -0.391 0.000 1.279 102 V CB -0.064 31.393 31.823 -0.611 0.000 1.118 102 V HN -0.023 nan 8.190 nan 0.000 0.504 103 Q N 0.062 119.733 119.800 -0.215 0.000 2.079 103 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 103 Q C 2.211 178.140 176.000 -0.118 0.000 0.974 103 Q CA 1.723 57.438 55.803 -0.145 0.000 0.840 103 Q CB -0.216 28.447 28.738 -0.124 0.000 0.898 103 Q HN 0.459 nan 8.270 nan 0.000 0.430 104 L N 1.413 122.562 121.223 -0.124 0.000 2.012 104 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 104 L C -0.938 175.880 176.870 -0.087 0.000 1.073 104 L CA 2.037 56.819 54.840 -0.097 0.000 0.748 104 L CB -1.208 40.792 42.059 -0.099 0.000 0.891 104 L HN 0.028 nan 8.230 nan 0.000 0.431 105 P HA -0.149 nan 4.420 nan 0.000 0.216 105 P C 2.044 179.297 177.300 -0.079 0.000 1.150 105 P CA 1.773 64.820 63.100 -0.088 0.000 0.837 105 P CB -0.046 31.590 31.700 -0.105 0.000 0.786 106 S N -1.156 114.490 115.700 -0.090 0.000 2.355 106 S HA -0.122 4.346 4.470 -0.002 0.000 0.222 106 S C 1.871 176.436 174.600 -0.058 0.000 1.031 106 S CA 0.973 59.128 58.200 -0.075 0.000 0.993 106 S CB -1.015 62.135 63.200 -0.084 0.000 0.859 106 S HN -0.064 nan 8.310 nan 0.000 0.453 107 I N 1.380 121.914 120.570 -0.059 0.000 2.163 107 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 107 I C 2.262 178.355 176.117 -0.040 0.000 1.085 107 I CA 1.245 62.518 61.300 -0.046 0.000 1.347 107 I CB -0.395 37.578 38.000 -0.046 0.000 1.044 107 I HN 0.325 nan 8.210 nan 0.000 0.408 108 L N -0.237 120.960 121.223 -0.043 0.000 2.042 108 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 108 L C 2.753 179.603 176.870 -0.033 0.000 1.076 108 L CA 1.627 56.445 54.840 -0.036 0.000 0.749 108 L CB -0.682 41.353 42.059 -0.039 0.000 0.893 108 L HN 0.273 nan 8.230 nan 0.000 0.432 109 S N 0.080 115.757 115.700 -0.038 0.000 2.382 109 S HA -0.151 4.318 4.470 -0.002 0.000 0.228 109 S C 1.714 176.297 174.600 -0.029 0.000 1.027 109 S CA 1.325 59.505 58.200 -0.033 0.000 0.991 109 S CB -0.237 62.940 63.200 -0.038 0.000 0.823 109 S HN 0.439 nan 8.310 nan 0.000 0.469 110 N N 0.818 119.500 118.700 -0.030 0.000 2.515 110 N HA 0.129 4.868 4.740 -0.002 0.000 0.185 110 N C 1.090 176.587 175.510 -0.021 0.000 1.109 110 N CA 0.442 53.477 53.050 -0.025 0.000 0.903 110 N CB -0.050 38.421 38.487 -0.026 0.000 0.969 110 N HN 0.452 nan 8.380 nan 0.000 0.450 111 L N 0.216 121.426 121.223 -0.022 0.000 2.640 111 L HA 0.191 4.529 4.340 -0.002 0.000 0.230 111 L C 0.149 177.009 176.870 -0.017 0.000 1.123 111 L CA -0.015 54.814 54.840 -0.018 0.000 0.900 111 L CB 0.589 42.636 42.059 -0.019 0.000 1.146 111 L HN -0.200 nan 8.230 nan 0.000 0.484 112 V N 3.045 122.948 119.914 -0.018 0.000 2.521 112 V HA 0.112 4.230 4.120 -0.002 0.000 0.286 112 V C -1.655 174.431 176.094 -0.013 0.000 1.034 112 V CA -1.078 61.213 62.300 -0.016 0.000 1.045 112 V CB 0.456 32.269 31.823 -0.017 0.000 0.974 112 V HN 0.108 nan 8.190 nan 0.000 0.480 113 P HA 0.458 nan 4.420 nan 0.000 0.280 113 P C -0.694 176.600 177.300 -0.010 0.000 1.244 113 P CA -0.481 62.613 63.100 -0.010 0.000 0.784 113 P CB 1.361 33.056 31.700 -0.009 0.000 0.913 114 R N 0.000 120.495 120.500 -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 -0.008 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