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_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.717 176.600 0.195 0.000 1.382 23 E CA 0.000 56.484 56.400 0.141 0.000 0.976 23 E CB 0.000 29.780 29.700 0.134 0.000 0.812 24 F N 2.910 122.921 119.950 0.102 0.000 2.171 24 F HA -0.066 4.462 4.527 0.001 0.000 0.300 24 F C 2.220 178.156 175.800 0.227 0.000 1.090 24 F CA 2.217 60.311 58.000 0.157 0.000 1.293 24 F CB 0.149 39.194 39.000 0.075 0.000 1.013 24 F HN 0.124 nan 8.300 nan 0.000 0.486 25 Q N -0.260 119.689 119.800 0.248 0.000 2.050 25 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 25 Q C 2.330 178.402 176.000 0.121 0.000 0.980 25 Q CA 1.967 57.878 55.803 0.179 0.000 0.840 25 Q CB -0.518 28.322 28.738 0.170 0.000 0.898 25 Q HN 0.360 nan 8.270 nan 0.000 0.424 26 V N 1.283 121.250 119.914 0.090 0.000 2.295 26 V HA -0.250 3.870 4.120 0.000 0.000 0.246 26 V C 2.231 178.326 176.094 0.003 0.000 1.049 26 V CA 1.529 63.857 62.300 0.046 0.000 1.024 26 V CB -0.560 31.292 31.823 0.049 0.000 0.648 26 V HN 0.331 nan 8.190 nan 0.000 0.447 27 L N -1.178 120.058 121.223 0.023 0.000 2.131 27 L HA -0.186 4.154 4.340 0.000 0.000 0.210 27 L C 2.377 179.138 176.870 -0.181 0.000 1.092 27 L CA 1.674 56.519 54.840 0.007 0.000 0.759 27 L CB -0.579 41.580 42.059 0.166 0.000 0.903 27 L HN 0.373 nan 8.230 nan 0.000 0.435 28 F N 0.266 119.980 119.950 -0.393 0.000 2.075 28 F HA -0.197 4.330 4.527 0.001 0.000 0.297 28 F C 2.262 177.803 175.800 -0.431 0.000 1.113 28 F CA 1.615 59.233 58.000 -0.638 0.000 1.218 28 F CB -0.428 38.297 39.000 -0.458 0.000 0.984 28 F HN -0.262 nan 8.300 nan 0.000 0.472 29 V N 0.929 120.666 119.914 -0.295 0.000 2.295 29 V HA -0.319 3.801 4.120 0.000 0.000 0.246 29 V C 2.580 178.489 176.094 -0.308 0.000 1.049 29 V CA 2.067 64.184 62.300 -0.306 0.000 1.024 29 V CB -0.831 30.940 31.823 -0.087 0.000 0.648 29 V HN 0.393 nan 8.190 nan 0.000 0.447 30 L N -0.379 120.707 121.223 -0.229 0.000 2.042 30 L HA -0.197 4.143 4.340 0.000 0.000 0.210 30 L C 2.617 179.338 176.870 -0.249 0.000 1.076 30 L CA 2.007 56.738 54.840 -0.182 0.000 0.749 30 L CB -0.939 41.050 42.059 -0.115 0.000 0.893 30 L HN 0.366 nan 8.230 nan 0.000 0.432 31 T N -0.051 114.266 114.554 -0.394 0.000 2.777 31 T HA -0.096 4.254 4.350 0.000 0.000 0.266 31 T C 1.960 176.411 174.700 -0.415 0.000 1.040 31 T CA 0.933 62.766 62.100 -0.445 0.000 1.141 31 T CB -0.009 68.408 68.868 -0.752 0.000 0.868 31 T HN 0.086 nan 8.240 nan 0.000 0.444 32 I N 1.197 121.441 120.570 -0.543 0.000 2.226 32 I HA -0.080 4.090 4.170 0.000 0.000 0.245 32 I C 2.328 178.306 176.117 -0.232 0.000 1.100 32 I CA 1.283 62.318 61.300 -0.441 0.000 1.374 32 I CB -1.269 36.380 38.000 -0.585 0.000 1.057 32 I HN 0.278 nan 8.210 nan 0.000 0.413 33 L N 0.080 121.187 121.223 -0.195 0.000 2.083 33 L HA -0.200 4.140 4.340 0.000 0.000 0.209 33 L C 2.565 179.419 176.870 -0.027 0.000 1.083 33 L CA 1.436 56.221 54.840 -0.093 0.000 0.752 33 L CB -0.893 41.119 42.059 -0.078 0.000 0.899 33 L HN 0.227 nan 8.230 nan 0.000 0.433 34 T N 0.214 114.744 114.554 -0.039 0.000 2.746 34 T HA -0.138 4.213 4.350 0.000 0.000 0.267 34 T C 1.948 176.748 174.700 0.167 0.000 1.039 34 T CA 1.179 63.315 62.100 0.059 0.000 1.142 34 T CB -0.196 68.645 68.868 -0.044 0.000 0.866 34 T HN 0.198 nan 8.240 nan 0.000 0.444 35 L N 0.209 121.465 121.223 0.054 0.000 2.141 35 L HA 0.030 4.370 4.340 0.000 0.000 0.209 35 L C 2.404 179.338 176.870 0.105 0.000 1.094 35 L CA 0.960 55.864 54.840 0.107 0.000 0.763 35 L CB -0.566 41.489 42.059 -0.008 0.000 0.908 35 L HN 0.273 nan 8.230 nan 0.000 0.437 36 I N -0.895 119.700 120.570 0.041 0.000 2.226 36 I HA -0.292 3.878 4.170 0.000 0.000 0.245 36 I C 2.837 178.988 176.117 0.055 0.000 1.100 36 I CA 1.274 62.592 61.300 0.031 0.000 1.374 36 I CB -0.255 37.742 38.000 -0.005 0.000 1.057 36 I HN 0.214 nan 8.210 nan 0.000 0.413 37 S N 0.802 116.554 115.700 0.087 0.000 2.368 37 S HA -0.137 4.333 4.470 0.000 0.000 0.225 37 S C 2.112 176.739 174.600 0.046 0.000 1.030 37 S CA 1.697 59.951 58.200 0.089 0.000 0.999 37 S CB -0.594 62.702 63.200 0.159 0.000 0.844 37 S HN 0.551 nan 8.310 nan 0.000 0.459 38 G N 0.124 108.985 108.800 0.101 0.000 2.402 38 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 38 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 38 G C 1.508 176.502 174.900 0.157 0.000 1.162 38 G CA 1.402 46.503 45.100 0.001 0.000 0.777 38 G HN 0.557 nan 8.290 nan 0.000 0.539 39 T N 1.398 116.046 114.554 0.156 0.000 2.746 39 T HA -0.061 4.290 4.350 0.000 0.000 0.267 39 T C 2.377 177.098 174.700 0.034 0.000 1.039 39 T CA 1.022 63.198 62.100 0.126 0.000 1.142 39 T CB -0.145 68.771 68.868 0.081 0.000 0.866 39 T HN 0.250 nan 8.240 nan 0.000 0.444 40 I N 0.118 120.679 120.570 -0.015 0.000 2.202 40 I HA -0.106 4.064 4.170 0.000 0.000 0.242 40 I C 2.124 178.130 176.117 -0.185 0.000 1.091 40 I CA 1.260 62.514 61.300 -0.076 0.000 1.368 40 I CB -0.387 37.580 38.000 -0.055 0.000 1.058 40 I HN 0.143 nan 8.210 nan 0.000 0.410 41 F N 1.325 121.014 119.950 -0.435 0.000 2.046 41 F HA -0.306 4.221 4.527 -0.001 0.000 0.297 41 F C 2.379 177.776 175.800 -0.672 0.000 1.123 41 F CA 1.792 59.329 58.000 -0.771 0.000 1.199 41 F CB -0.649 37.431 39.000 -1.534 0.000 0.972 41 F HN -0.032 nan 8.300 nan 0.000 0.474 42 Y N 0.298 120.449 120.300 -0.248 0.000 2.293 42 Y HA -0.208 4.343 4.550 0.002 0.000 0.291 42 Y C 2.885 178.602 175.900 -0.306 0.000 1.137 42 Y CA 1.183 59.135 58.100 -0.247 0.000 1.202 42 Y CB -0.783 37.672 38.460 -0.009 0.000 0.990 42 Y HN 0.198 nan 8.280 nan 0.000 0.537 43 S N -1.599 114.029 115.700 -0.121 0.000 2.406 43 S HA -0.132 4.339 4.470 0.000 0.000 0.228 43 S C 1.802 176.282 174.600 -0.200 0.000 1.020 43 S CA 1.422 59.541 58.200 -0.135 0.000 0.965 43 S CB -0.750 62.396 63.200 -0.090 0.000 0.798 43 S HN 0.329 nan 8.310 nan 0.000 0.488 44 T N 2.151 116.526 114.554 -0.298 0.000 2.781 44 T HA 0.113 4.463 4.350 0.000 0.000 0.252 44 T C 1.959 176.438 174.700 -0.369 0.000 1.039 44 T CA 1.272 63.187 62.100 -0.307 0.000 1.147 44 T CB -0.458 68.215 68.868 -0.326 0.000 0.865 44 T HN 0.252 nan 8.240 nan 0.000 0.423 45 V N 1.526 121.051 119.914 -0.648 0.000 2.488 45 V HA 0.003 4.123 4.120 0.000 0.000 0.246 45 V C 2.278 178.162 176.094 -0.350 0.000 1.046 45 V CA 1.302 63.230 62.300 -0.620 0.000 1.053 45 V CB -0.345 30.705 31.823 -1.288 0.000 0.679 45 V HN 0.381 nan 8.190 nan 0.000 0.458 46 E N -0.150 119.871 120.200 -0.299 0.000 2.474 46 E HA 0.180 4.531 4.350 0.000 0.000 0.195 46 E C 1.694 178.245 176.600 -0.081 0.000 1.039 46 E CA 0.715 57.079 56.400 -0.060 0.000 0.881 46 E CB 0.428 30.219 29.700 0.151 0.000 0.970 46 E HN 0.597 nan 8.360 nan 0.000 0.486 47 G N 1.996 110.711 108.800 -0.141 0.000 2.198 47 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 47 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 47 G C 0.275 175.093 174.900 -0.136 0.000 1.025 47 G CA 0.364 45.392 45.100 -0.120 0.000 0.769 47 G HN 0.197 nan 8.290 nan 0.000 0.507 48 L N -0.546 120.570 121.223 -0.179 0.000 2.418 48 L HA 0.447 4.787 4.340 0.000 0.000 0.265 48 L C 1.506 178.295 176.870 -0.135 0.000 1.143 48 L CA -0.937 53.773 54.840 -0.216 0.000 0.809 48 L CB 0.564 42.430 42.059 -0.322 0.000 1.124 48 L HN 0.154 nan 8.230 nan 0.000 0.456 49 R N 2.055 122.484 120.500 -0.119 0.000 2.590 49 R HA 0.050 4.390 4.340 0.000 0.000 0.274 49 R C -1.557 174.709 176.300 -0.057 0.000 1.061 49 R CA -1.307 54.746 56.100 -0.077 0.000 1.081 49 R CB 0.174 30.433 30.300 -0.068 0.000 0.984 49 R HN 0.359 nan 8.270 nan 0.000 0.448 50 P HA -0.242 nan 4.420 nan 0.000 0.216 50 P C 1.116 178.424 177.300 0.015 0.000 1.154 50 P CA 1.122 64.216 63.100 -0.010 0.000 0.865 50 P CB 0.075 31.768 31.700 -0.011 0.000 0.789 51 I N -0.411 120.165 120.570 0.009 0.000 2.315 51 I HA -0.198 3.973 4.170 0.000 0.000 0.248 51 I C 1.349 177.502 176.117 0.060 0.000 1.117 51 I CA 1.865 63.186 61.300 0.034 0.000 1.404 51 I CB -0.831 37.178 38.000 0.015 0.000 1.071 51 I HN -0.168 nan 8.210 nan 0.000 0.419 52 D N 0.668 121.072 120.400 0.007 0.000 2.183 52 D HA -0.046 4.594 4.640 0.000 0.000 0.203 52 D C 2.241 178.569 176.300 0.047 0.000 0.969 52 D CA 1.354 55.353 54.000 -0.001 0.000 0.842 52 D CB -0.183 40.543 40.800 -0.123 0.000 0.957 52 D HN 0.474 nan 8.370 nan 0.000 0.484 53 A N 0.674 123.511 122.820 0.028 0.000 1.930 53 A HA -0.107 4.214 4.320 0.000 0.000 0.217 53 A C 2.127 179.832 177.584 0.202 0.000 1.175 53 A CA 0.819 52.922 52.037 0.110 0.000 0.627 53 A CB -0.553 18.514 19.000 0.113 0.000 0.815 53 A HN 0.242 nan 8.150 nan 0.000 0.443 54 L N -1.708 119.608 121.223 0.155 0.000 2.056 54 L HA -0.085 4.255 4.340 0.000 0.000 0.207 54 L C 2.266 179.222 176.870 0.144 0.000 1.078 54 L CA 2.227 57.154 54.840 0.145 0.000 0.749 54 L CB -0.883 41.238 42.059 0.103 0.000 0.901 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 Y N -0.843 119.493 120.300 0.061 0.000 2.097 55 Y HA -0.336 4.214 4.550 0.000 0.000 0.282 55 Y C 2.377 178.319 175.900 0.070 0.000 1.152 55 Y CA 2.241 60.373 58.100 0.053 0.000 1.136 55 Y CB -0.608 37.879 38.460 0.045 0.000 0.975 55 Y HN 0.286 nan 8.280 nan 0.000 0.498 56 F N 0.445 120.432 119.950 0.062 0.000 2.126 56 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 56 F C 2.450 178.206 175.800 -0.072 0.000 1.096 56 F CA 1.983 59.954 58.000 -0.048 0.000 1.255 56 F CB -0.798 38.096 39.000 -0.178 0.000 0.997 56 F HN 0.016 nan 8.300 nan 0.000 0.479 57 S N -0.325 115.381 115.700 0.010 0.000 2.368 57 S HA -0.165 4.305 4.470 0.000 0.000 0.225 57 S C 2.232 176.811 174.600 -0.034 0.000 1.030 57 S CA 1.358 59.649 58.200 0.153 0.000 0.999 57 S CB -0.640 62.790 63.200 0.383 0.000 0.844 57 S HN 0.249 nan 8.310 nan 0.000 0.459 58 V N 2.079 121.919 119.914 -0.123 0.000 2.307 58 V HA -0.137 3.983 4.120 0.000 0.000 0.245 58 V C 2.509 178.433 176.094 -0.282 0.000 1.045 58 V CA 1.765 63.950 62.300 -0.193 0.000 1.024 58 V CB -0.889 30.817 31.823 -0.195 0.000 0.651 58 V HN 0.577 nan 8.190 nan 0.000 0.449 59 V N -2.550 117.117 119.914 -0.412 0.000 2.759 59 V HA -0.159 3.962 4.120 0.000 0.000 0.256 59 V C 2.082 177.991 176.094 -0.308 0.000 1.080 59 V CA 2.282 64.362 62.300 -0.367 0.000 1.101 59 V CB -1.153 30.412 31.823 -0.431 0.000 0.698 59 V HN 0.529 nan 8.190 nan 0.000 0.477 60 T N 1.317 115.623 114.554 -0.412 0.000 2.770 60 T HA 0.125 4.475 4.350 0.000 0.000 0.258 60 T C 1.839 176.405 174.700 -0.222 0.000 1.039 60 T CA 1.853 63.729 62.100 -0.373 0.000 1.143 60 T CB -0.321 68.230 68.868 -0.529 0.000 0.866 60 T HN 0.425 nan 8.240 nan 0.000 0.428 61 L N 1.560 122.648 121.223 -0.225 0.000 2.275 61 L HA -0.025 4.315 4.340 0.000 0.000 0.215 61 L C 2.651 179.440 176.870 -0.135 0.000 1.119 61 L CA 1.240 55.950 54.840 -0.218 0.000 0.790 61 L CB -0.899 40.977 42.059 -0.304 0.000 0.919 61 L HN 0.446 nan 8.230 nan 0.000 0.443 62 T N -5.188 109.272 114.554 -0.157 0.000 3.107 62 T HA -0.010 4.340 4.350 0.000 0.000 0.249 62 T C 1.218 176.001 174.700 0.139 0.000 1.096 62 T CA 0.720 62.741 62.100 -0.132 0.000 1.012 62 T CB -0.102 68.640 68.868 -0.209 0.000 0.977 62 T HN 0.456 nan 8.240 nan 0.000 0.527 63 T N -1.519 113.060 114.554 0.042 0.000 6.386 63 T HA -0.272 4.078 4.350 0.000 0.000 0.278 63 T C 1.139 175.838 174.700 -0.002 0.000 2.163 63 T CA 0.776 62.888 62.100 0.020 0.000 3.541 63 T CB -2.688 66.211 68.868 0.051 0.000 1.383 63 T HN 0.358 nan 8.240 nan 0.000 1.186 64 V N 1.670 121.571 119.914 -0.021 0.000 2.295 64 V HA 0.341 4.461 4.120 0.000 0.000 0.246 64 V C 2.369 178.451 176.094 -0.020 0.000 1.049 64 V CA 2.296 64.585 62.300 -0.018 0.000 1.024 64 V CB -1.520 30.277 31.823 -0.044 0.000 0.648 64 V HN 1.997 nan 8.190 nan 0.000 0.447 65 G N -0.072 108.690 108.800 -0.062 0.000 2.795 65 G HA2 -0.173 3.788 3.960 0.000 0.000 0.664 65 G HA3 -0.173 3.788 3.960 0.000 0.000 0.664 65 G C -0.840 174.091 174.900 0.051 0.000 1.381 65 G CA 0.048 45.131 45.100 -0.028 0.000 0.853 65 G HN 0.598 nan 8.290 nan 0.000 0.545 66 D N -1.120 119.371 120.400 0.152 0.000 2.646 66 D HA 0.618 5.258 4.640 0.000 0.000 0.245 66 D C 1.132 177.552 176.300 0.200 0.000 1.099 66 D CA 0.471 54.623 54.000 0.253 0.000 0.849 66 D CB 1.184 42.252 40.800 0.447 0.000 1.448 66 D HN 0.841 nan 8.370 nan 0.000 0.489 67 G N 2.356 111.251 108.800 0.158 0.000 2.985 67 G HA2 -0.052 3.909 3.960 0.000 0.000 0.209 67 G HA3 -0.052 3.909 3.960 0.000 0.000 0.209 67 G C 0.761 175.723 174.900 0.103 0.000 1.165 67 G CA 0.084 45.250 45.100 0.109 0.000 0.776 67 G HN 0.516 nan 8.290 nan 0.000 0.541 68 N N -1.347 117.438 118.700 0.142 0.000 2.591 68 N HA 0.218 4.958 4.740 0.000 0.000 0.200 68 N C -0.321 175.277 175.510 0.147 0.000 1.040 68 N CA -0.403 52.722 53.050 0.125 0.000 0.911 68 N CB 0.454 39.013 38.487 0.119 0.000 1.259 68 N HN 0.211 nan 8.380 nan 0.000 0.438 69 F N 1.257 121.235 119.950 0.047 0.000 2.443 69 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 69 F C -0.853 174.925 175.800 -0.037 0.000 1.104 69 F CA -0.462 57.511 58.000 -0.046 0.000 1.013 69 F CB 1.317 40.225 39.000 -0.153 0.000 1.136 69 F HN -0.246 nan 8.300 nan 0.000 0.470 70 S N 6.105 121.123 115.700 -1.137 0.000 2.540 70 S HA 0.451 4.921 4.470 0.000 0.000 0.275 70 S C -2.846 170.997 174.600 -1.262 0.000 1.123 70 S CA -1.219 56.513 58.200 -0.780 0.000 0.907 70 S CB 2.220 65.244 63.200 -0.295 0.000 1.081 70 S HN 0.458 nan 8.310 nan 0.000 0.476 71 P HA 0.049 nan 4.420 nan 0.000 0.264 71 P C -0.340 176.830 177.300 -0.216 0.000 1.183 71 P CA 0.284 63.196 63.100 -0.314 0.000 0.763 71 P CB 0.525 32.313 31.700 0.147 0.000 0.807 72 Q N 0.393 120.132 119.800 -0.102 0.000 2.396 72 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 72 Q C 0.878 176.898 176.000 0.033 0.000 0.906 72 Q CA 0.588 56.365 55.803 -0.044 0.000 0.927 72 Q CB 0.109 28.840 28.738 -0.013 0.000 1.069 72 Q HN 0.607 nan 8.270 nan 0.000 0.523 73 T N -1.873 112.731 114.554 0.083 0.000 2.929 73 T HA 0.185 4.535 4.350 0.000 0.000 0.284 73 T C 0.308 175.111 174.700 0.171 0.000 1.014 73 T CA -0.735 61.438 62.100 0.121 0.000 1.051 73 T CB 1.562 70.514 68.868 0.139 0.000 1.028 73 T HN -0.205 nan 8.240 nan 0.000 0.485 74 D N 0.192 120.695 120.400 0.172 0.000 2.178 74 D HA -0.032 4.608 4.640 0.000 0.000 0.201 74 D C 1.384 177.870 176.300 0.310 0.000 0.980 74 D CA 0.879 54.993 54.000 0.189 0.000 0.842 74 D CB -0.287 40.593 40.800 0.134 0.000 0.948 74 D HN 0.676 nan 8.370 nan 0.000 0.472 75 F N 1.031 121.070 119.950 0.150 0.000 2.134 75 F HA -0.145 4.382 4.527 0.001 0.000 0.299 75 F C 2.242 178.260 175.800 0.364 0.000 1.097 75 F CA 1.067 59.199 58.000 0.219 0.000 1.264 75 F CB 0.099 39.211 39.000 0.187 0.000 1.001 75 F HN 0.011 nan 8.300 nan 0.000 0.479 76 G N 0.371 109.432 108.800 0.435 0.000 2.422 76 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 76 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 76 G C 1.558 176.715 174.900 0.428 0.000 1.146 76 G CA 0.696 46.073 45.100 0.462 0.000 0.769 76 G HN 0.296 nan 8.290 nan 0.000 0.547 77 K N -0.127 120.466 120.400 0.321 0.000 2.057 77 K HA 0.112 4.432 4.320 0.000 0.000 0.206 77 K C 2.412 179.164 176.600 0.254 0.000 1.050 77 K CA 0.815 57.257 56.287 0.258 0.000 0.935 77 K CB -0.196 32.412 32.500 0.181 0.000 0.715 77 K HN 0.302 nan 8.250 nan 0.000 0.439 78 I N 0.298 121.031 120.570 0.272 0.000 2.179 78 I HA -0.263 3.907 4.170 0.000 0.000 0.242 78 I C 2.245 178.485 176.117 0.204 0.000 1.088 78 I CA 1.136 62.575 61.300 0.232 0.000 1.357 78 I CB -0.253 37.898 38.000 0.252 0.000 1.051 78 I HN 0.078 nan 8.210 nan 0.000 0.409 79 F N 1.871 121.848 119.950 0.045 0.000 2.095 79 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 79 F C 2.570 178.312 175.800 -0.097 0.000 1.104 79 F CA 2.200 60.056 58.000 -0.239 0.000 1.232 79 F CB -0.583 37.773 39.000 -1.072 0.000 0.987 79 F HN -0.059 nan 8.300 nan 0.000 0.475 80 T N 1.593 116.279 114.554 0.220 0.000 2.720 80 T HA -0.221 4.129 4.350 0.000 0.000 0.268 80 T C 2.067 176.858 174.700 0.151 0.000 1.037 80 T CA 2.038 64.329 62.100 0.319 0.000 1.144 80 T CB -0.531 68.636 68.868 0.498 0.000 0.864 80 T HN 0.302 nan 8.240 nan 0.000 0.444 81 I N 0.615 121.269 120.570 0.140 0.000 2.127 81 I HA -0.161 4.009 4.170 0.000 0.000 0.241 81 I C 2.282 178.509 176.117 0.183 0.000 1.075 81 I CA 1.343 62.740 61.300 0.162 0.000 1.334 81 I CB -0.392 37.723 38.000 0.192 0.000 1.040 81 I HN 0.198 nan 8.210 nan 0.000 0.405 82 L N -0.835 120.427 121.223 0.064 0.000 2.093 82 L HA -0.249 4.092 4.340 0.000 0.000 0.208 82 L C 2.630 179.471 176.870 -0.048 0.000 1.085 82 L CA 1.492 56.345 54.840 0.022 0.000 0.755 82 L CB -0.768 41.240 42.059 -0.084 0.000 0.904 82 L HN 0.263 nan 8.230 nan 0.000 0.435 83 Y N 0.753 120.797 120.300 -0.426 0.000 2.165 83 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 83 Y C 2.519 178.305 175.900 -0.189 0.000 1.155 83 Y CA 1.477 59.311 58.100 -0.443 0.000 1.164 83 Y CB 0.062 38.155 38.460 -0.612 0.000 0.978 83 Y HN 0.021 nan 8.280 nan 0.000 0.513 84 I N -0.931 119.572 120.570 -0.112 0.000 2.142 84 I HA -0.349 3.822 4.170 0.000 0.000 0.240 84 I C 1.928 177.889 176.117 -0.259 0.000 1.078 84 I CA 1.439 62.595 61.300 -0.241 0.000 1.343 84 I CB -0.543 37.291 38.000 -0.275 0.000 1.046 84 I HN 0.146 nan 8.210 nan 0.000 0.405 85 F N 0.706 120.603 119.950 -0.089 0.000 2.161 85 F HA -0.201 4.326 4.527 0.000 0.000 0.300 85 F C 2.313 178.061 175.800 -0.086 0.000 1.089 85 F CA 1.560 59.516 58.000 -0.073 0.000 1.282 85 F CB -0.449 38.518 39.000 -0.056 0.000 1.010 85 F HN -0.014 nan 8.300 nan 0.000 0.485 86 I N -1.388 119.215 120.570 0.055 0.000 2.584 86 I HA -0.050 4.120 4.170 0.000 0.000 0.255 86 I C 2.546 178.610 176.117 -0.088 0.000 1.145 86 I CA 1.161 62.455 61.300 -0.010 0.000 1.462 86 I CB -0.798 37.188 38.000 -0.023 0.000 1.102 86 I HN 0.131 nan 8.210 nan 0.000 0.433 87 G N 0.728 109.402 108.800 -0.209 0.000 2.662 87 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 87 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 87 G C 1.644 176.432 174.900 -0.188 0.000 1.141 87 G CA -0.122 44.809 45.100 -0.282 0.000 0.797 87 G HN 0.190 nan 8.290 nan 0.000 0.531 88 I N 2.256 122.745 120.570 -0.135 0.000 2.163 88 I HA -0.094 4.076 4.170 0.000 0.000 0.243 88 I C 2.607 178.793 176.117 0.116 0.000 1.085 88 I CA 1.898 63.203 61.300 0.007 0.000 1.347 88 I CB -1.089 36.898 38.000 -0.022 0.000 1.044 88 I HN 0.178 nan 8.210 nan 0.000 0.408 89 G N 1.254 110.084 108.800 0.050 0.000 2.446 89 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 89 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 89 G C 1.652 176.600 174.900 0.081 0.000 1.168 89 G CA 1.108 46.249 45.100 0.069 0.000 0.771 89 G HN 0.465 nan 8.290 nan 0.000 0.551 90 L N 0.819 122.059 121.223 0.027 0.000 1.994 90 L HA 0.009 4.349 4.340 0.000 0.000 0.208 90 L C 2.898 179.788 176.870 0.033 0.000 1.071 90 L CA 1.583 56.432 54.840 0.016 0.000 0.745 90 L CB -0.769 41.264 42.059 -0.043 0.000 0.892 90 L HN 0.075 nan 8.230 nan 0.000 0.431 91 V N -0.427 119.469 119.914 -0.031 0.000 2.332 91 V HA -0.305 3.815 4.120 0.000 0.000 0.248 91 V C 2.361 178.399 176.094 -0.094 0.000 1.055 91 V CA 2.201 64.445 62.300 -0.093 0.000 1.038 91 V CB -0.802 30.876 31.823 -0.243 0.000 0.651 91 V HN 0.395 nan 8.190 nan 0.000 0.450 92 F N 0.922 120.898 119.950 0.043 0.000 2.456 92 F HA 0.103 4.631 4.527 0.000 0.000 0.298 92 F C 2.278 178.128 175.800 0.084 0.000 1.104 92 F CA 1.108 59.137 58.000 0.047 0.000 1.435 92 F CB -0.875 38.121 39.000 -0.006 0.000 1.078 92 F HN 0.185 nan 8.300 nan 0.000 0.546 93 G N -0.735 108.202 108.800 0.229 0.000 2.408 93 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 93 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 93 G C 1.636 176.675 174.900 0.233 0.000 1.150 93 G CA 0.518 45.741 45.100 0.205 0.000 0.776 93 G HN 0.409 nan 8.290 nan 0.000 0.542 94 F N 1.123 121.105 119.950 0.055 0.000 2.146 94 F HA 0.091 4.618 4.527 0.001 0.000 0.298 94 F C 2.396 178.244 175.800 0.080 0.000 1.096 94 F CA 1.000 59.013 58.000 0.021 0.000 1.275 94 F CB -0.022 38.936 39.000 -0.071 0.000 1.008 94 F HN 0.065 nan 8.300 nan 0.000 0.480 95 I N -0.109 120.404 120.570 -0.095 0.000 2.286 95 I HA -0.322 3.848 4.170 0.000 0.000 0.248 95 I C 2.414 178.499 176.117 -0.053 0.000 1.115 95 I CA 1.619 62.817 61.300 -0.170 0.000 1.392 95 I CB -0.714 37.236 38.000 -0.083 0.000 1.065 95 I HN 0.267 nan 8.210 nan 0.000 0.418 96 H N 1.699 120.758 119.070 -0.018 0.000 2.253 96 H HA -0.196 4.360 4.556 0.000 0.000 0.296 96 H C 2.118 177.438 175.328 -0.013 0.000 1.074 96 H CA 1.964 58.022 56.048 0.017 0.000 1.263 96 H CB 0.002 29.800 29.762 0.061 0.000 1.363 96 H HN -0.072 nan 8.280 nan 0.000 0.489 97 K N 0.061 120.428 120.400 -0.055 0.000 2.103 97 K HA -0.079 4.241 4.320 0.000 0.000 0.207 97 K C 2.185 178.749 176.600 -0.061 0.000 1.048 97 K CA 1.020 57.268 56.287 -0.065 0.000 0.930 97 K CB -0.712 31.870 32.500 0.138 0.000 0.716 97 K HN 0.281 nan 8.250 nan 0.000 0.444 98 L N -0.138 121.028 121.223 -0.096 0.000 2.187 98 L HA -0.096 4.244 4.340 0.000 0.000 0.213 98 L C 1.762 178.528 176.870 -0.172 0.000 1.100 98 L CA 1.966 56.739 54.840 -0.112 0.000 0.765 98 L CB -0.520 41.322 42.059 -0.361 0.000 0.904 98 L HN 0.155 nan 8.230 nan 0.000 0.437 99 A N -2.019 120.704 122.820 -0.162 0.000 1.973 99 A HA 0.139 4.459 4.320 0.000 0.000 0.210 99 A C 1.996 179.487 177.584 -0.154 0.000 1.200 99 A CA 0.958 52.915 52.037 -0.133 0.000 0.707 99 A CB -0.346 18.604 19.000 -0.083 0.000 0.862 99 A HN 0.216 nan 8.150 nan 0.000 0.461 100 V N 0.437 120.219 119.914 -0.219 0.000 2.878 100 V HA -0.030 4.091 4.120 0.000 0.000 0.250 100 V C 1.267 177.258 176.094 -0.173 0.000 1.075 100 V CA 1.684 63.854 62.300 -0.215 0.000 1.096 100 V CB -0.597 31.017 31.823 -0.348 0.000 0.724 100 V HN 0.513 nan 8.190 nan 0.000 0.467 101 N N -1.226 117.367 118.700 -0.179 0.000 2.184 101 N HA 0.176 4.917 4.740 0.000 0.000 0.206 101 N C 0.790 176.159 175.510 -0.236 0.000 1.151 101 N CA 0.277 53.231 53.050 -0.160 0.000 0.878 101 N CB 1.522 39.948 38.487 -0.101 0.000 1.014 101 N HN 0.268 nan 8.380 nan 0.000 0.512 102 V N -0.968 118.782 119.914 -0.272 0.000 3.229 102 V HA 0.127 4.248 4.120 0.000 0.000 0.239 102 V C 1.348 177.308 176.094 -0.222 0.000 1.390 102 V CA 0.385 62.481 62.300 -0.339 0.000 1.231 102 V CB 0.694 32.167 31.823 -0.584 0.000 1.025 102 V HN 0.006 nan 8.190 nan 0.000 0.461 103 Q N 0.016 119.712 119.800 -0.173 0.000 2.394 103 Q HA 0.162 4.502 4.340 0.000 0.000 0.218 103 Q C 1.756 177.699 176.000 -0.095 0.000 0.907 103 Q CA 0.829 56.560 55.803 -0.120 0.000 0.919 103 Q CB 0.152 28.832 28.738 -0.096 0.000 1.051 103 Q HN 0.425 nan 8.270 nan 0.000 0.538 104 L N 1.094 122.258 121.223 -0.099 0.000 1.970 104 L HA -0.035 4.305 4.340 0.000 0.000 0.212 104 L C -1.077 175.751 176.870 -0.070 0.000 1.071 104 L CA 2.183 56.976 54.840 -0.077 0.000 0.751 104 L CB -1.330 40.680 42.059 -0.082 0.000 0.889 104 L HN 0.126 nan 8.230 nan 0.000 0.432 105 P HA -0.161 nan 4.420 nan 0.000 0.215 105 P C 2.058 179.319 177.300 -0.064 0.000 1.157 105 P CA 1.926 64.984 63.100 -0.069 0.000 0.868 105 P CB -0.118 31.535 31.700 -0.079 0.000 0.788 106 S N -1.464 114.190 115.700 -0.076 0.000 2.402 106 S HA -0.161 4.309 4.470 0.000 0.000 0.233 106 S C 1.755 176.324 174.600 -0.052 0.000 1.030 106 S CA 1.158 59.318 58.200 -0.067 0.000 1.003 106 S CB -0.949 62.204 63.200 -0.079 0.000 0.813 106 S HN -0.036 nan 8.310 nan 0.000 0.477 107 I N 0.199 120.738 120.570 -0.051 0.000 2.296 107 I HA -0.026 4.144 4.170 0.000 0.000 0.242 107 I C 2.096 178.193 176.117 -0.034 0.000 1.087 107 I CA 0.517 61.793 61.300 -0.039 0.000 1.393 107 I CB -0.331 37.647 38.000 -0.037 0.000 1.093 107 I HN 0.272 nan 8.210 nan 0.000 0.421 108 L N 1.108 122.309 121.223 -0.037 0.000 2.349 108 L HA -0.183 4.157 4.340 0.000 0.000 0.220 108 L C 2.594 179.446 176.870 -0.029 0.000 1.130 108 L CA 1.825 56.646 54.840 -0.031 0.000 0.791 108 L CB -0.675 41.364 42.059 -0.034 0.000 0.918 108 L HN 0.359 nan 8.230 nan 0.000 0.444 109 S N -1.019 114.662 115.700 -0.033 0.000 2.338 109 S HA -0.232 4.238 4.470 0.000 0.000 0.218 109 S C 2.016 176.601 174.600 -0.024 0.000 1.032 109 S CA 1.155 59.337 58.200 -0.030 0.000 0.999 109 S CB -1.060 62.120 63.200 -0.034 0.000 0.905 109 S HN 0.655 nan 8.310 nan 0.000 0.439 110 N N 1.797 120.482 118.700 -0.024 0.000 2.149 110 N HA -0.106 4.634 4.740 0.000 0.000 0.188 110 N C 1.805 177.304 175.510 -0.017 0.000 1.019 110 N CA 1.228 54.267 53.050 -0.020 0.000 0.857 110 N CB -0.555 37.920 38.487 -0.019 0.000 0.997 110 N HN 0.326 nan 8.380 nan 0.000 0.426 111 L N 1.265 122.477 121.223 -0.018 0.000 2.211 111 L HA -0.104 4.236 4.340 0.000 0.000 0.216 111 L C 0.555 177.416 176.870 -0.014 0.000 1.092 111 L CA 0.730 55.560 54.840 -0.015 0.000 0.767 111 L CB -1.174 40.875 42.059 -0.016 0.000 0.894 111 L HN -0.020 nan 8.230 nan 0.000 0.437 112 V N 1.517 121.422 119.914 -0.015 0.000 2.446 112 V HA 0.075 4.196 4.120 0.000 0.000 0.276 112 V C -1.288 174.798 176.094 -0.012 0.000 1.030 112 V CA -1.176 61.116 62.300 -0.013 0.000 1.033 112 V CB 0.169 31.983 31.823 -0.015 0.000 0.993 112 V HN 0.205 nan 8.190 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726